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1000500.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000500
loop_
_publ_author_name
'Goutenoire, F'
'Retoux, R'
'Suard, E'
'Lacorre, P'
_publ_section_title
;
Ab initio determination of the novel perovskite-related structure of
La7 Mo7 O30 from powder diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 228
_journal_page_last 235
_journal_paper_doi 10.1006/jssc.1998.8070
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'La7 Mo7 O30'
_chemical_formula_sum 'La7 Mo7 O30'
_chemical_name_systematic 'Lanthanum molybdenum oxide (7/7/30)'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 17.0051(2)
_cell_length_b 17.0051(2)
_cell_length_c 6.8607(1)
_cell_volume 1718.1
_refine_ls_R_factor_all 0.0418
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1000500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 3 a 0. 0. 0. 1. 0 d
Mo1 Mo6+ 3 b 0. 0. 0.5 1. 0 d
La2 La3+ 18 f 0.7803(1) -0.00176(2) 0.3345(4) 1. 0 d
Mo2 Mo6+ 18 f 0.1992(1) 0.0118(2) 0.1666(4) 1. 0 d
O1 O2- 18 f 0.2423(2) 0.0989(2) 0.3573(4) 1. 0 d
O2 O2- 18 f 0.2931(1) 0.0454(2) -0.0006(5) 1. 0 d
O3 O2- 18 f 0.1719(2) 0.1153(2) 0.0404(4) 1. 0 d
O4 O2- 18 f 0.2060(2) -0.0716(2) 0.3094(4) 1. 0 d
O5 O2- 18 f 0.0344(2) 0.1043(2) 0.3205(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mo6+ 5.571
O2- -2.000
|
1000501.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000501.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000501
loop_
_publ_author_name
'Goutenoire, F'
'Retoux, R'
'Suard, E'
'Lacorre, P'
_publ_section_title
;
Ab initio determination of the novel perovskite-related structure of
La7 Mo7 O30 from powder diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 228
_journal_page_last 235
_journal_paper_doi 10.1006/jssc.1998.8070
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'La7 Mo7 O30'
_chemical_formula_sum 'La7 Mo7 O30'
_chemical_name_systematic 'Lanthanum molybdenum oxide (7/7/30)'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 17.00639(20)
_cell_length_b 17.00639(20)
_cell_length_c 6.8613(1)
_cell_volume 1718.5
_refine_ls_R_factor_all 0.0515
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1000501
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 3 a 0. 0. 0. 1. 0 d
Mo1 Mo6+ 3 b 0. 0. 0.5 1. 0 d
La2 La3+ 18 f 0.7800(1) -0.0167(1) 0.3342(4) 1. 0 d
Mo2 Mo6+ 18 f 0.2001(1) 0.0131(2) 0.1660(6) 1. 0 d
O1 O2- 18 f 0.248(1) 0.089(1) 0.343(2) 1. 0 d
O2 O2- 18 f 0.293(1) 0.039(1) -0.003(2) 1. 0 d
O3 O2- 18 f 0.182(1) 0.124(1) 0.014(3) 1. 0 d
O4 O2- 18 f 0.204(1) -0.075(1) 0.319(2) 1. 0 d
O5 O2- 18 f 0.036(1) 0.104(1) 0.319(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mo6+ 5.571
O2- -2.000
|
1000502.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000502.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000502
loop_
_publ_author_name
'Corbel, G'
'Leblanc, M'
'Antic-Fidancev, E'
'Lemaitre-Blaise, M'
_publ_section_title
;
Crystal structure of sodium rare earth oxyborates Na2 Ln2 (B O3)2 O(Ln
= Sm, Eu, and Gd) and optical analysis of Na2 Gd2 (B O3)2 O:Eu(3+)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 35
_journal_page_last 44
_journal_paper_doi 10.1006/jssc.1998.8107
_journal_volume 144
_journal_year 1999
_chemical_formula_structural 'Na2 Gd2 O (B O3)2'
_chemical_formula_sum 'B2 Gd2 Na2 O7'
_chemical_name_systematic 'Sodium gadolinium oxide bis(borate)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 117.80(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.695(6)
_cell_length_b 6.320(4)
_cell_length_c 10.328(6)
_cell_volume 617.5
_refine_ls_R_factor_all 0.039
_cod_database_code 1000502
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Gd1 0.0062(1) -0.0001(1) 0.0027(1) 0.0038(2) .0000(1) 0.0061(2)
Gd2 0.0067(1) 0.0003(1) 0.0032(1) 0.0033(1) .0000(1) 0.0055(2)
Na1 0.013(2) .000(1) 0.005(2) 0.014(2) 0.001(2) 0.017(2)
Na2 0.017(2) -0.002(2) 0.010(2) 0.029(2) 0.005(2) 0.018(2)
O1 0.009(2) 0.001(2) 0.004(2) 0.006(2) -0.001(2) 0.007(2)
O2 0.011(2) .000(2) 0.009(2) 0.009(2) .000(2) 0.016(2)
O3 0.008(2) .000(2) 0.003(2) 0.010(2) 0.002(2) 0.007(2)
O4 0.012(2) 0.001(2) 0.007(2) 0.005(2) 0.001(2) 0.012(2)
O5 0.009(2) 0.001(2) 0.002(2) 0.015(2) 0.004(2) 0.007(2)
O6 0.011(2) 0.001(2) 0.005(2) 0.008(2) 0.001(2) 0.009(2)
O7 0.013(2) 0.001(2) 0.007(2) 0.016(2) -0.004(2) 0.012(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Gd1 Gd3+ 4 e 0.18531(3) 0.08225(5) 0.08949(3) 1. 0 d
Gd2 Gd3+ 4 e 0.98249(3) 0.45948(5) 0.18103(3) 1. 0 d
Na1 Na1+ 4 e 0.5229(3) -0.0573(5) 0.2624(4) 1. 0 d
Na2 Na1+ 4 e 0.6094(4) 0.2622(7) 0.0469(4) 1. 0 d
O1 O2- 4 e 0.9728(5) 0.1235(8) 0.0959(5) 1. 0 d
O2 O2- 4 e 0.3179(5) -0.2556(8) 0.1359(6) 1. 0 d
O3 O2- 4 e 0.1700(5) 0.2621(8) 0.3645(5) 1. 0 d
O4 O2- 4 e 0.1504(5) 0.4594(8) 0.0877(6) 1. 0 d
O5 O2- 4 e 0.3980(5) 0.162(1) 0.0552(5) 1. 0 d
O6 O2- 4 e 0.8486(5) 0.2581(8) 0.2716(5) 1. 0 d
O7 O2- 4 e 0.3727(6) 0.149(1) 0.3401(6) 1. 0 d
B1 B3+ 4 e 0.3183(7) 0.251(1) 0.0797(7) 1. 0 d
B2 B3+ 4 e 0.2097(7) -0.347(1) 0.1496(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3.000
Na1+ 1.000
O2- -2.000
B3+ 3.000
|
1000503.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000503
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Bhuvanesh, N S P'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Irreversible electron-induced structural change during HREM imaging in
lithium Ruddlesden-Popper phases in the series Li2 La(x) (Nb(2n-3x)
Ti(3x-n) O(3n-1)) (n = 2,3,4) and Li2 Sr1.5 (Nb(3-x) Fe(x)) O(10-x)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 136
_journal_page_last 149
_journal_paper_doi 10.1006/jssc.1999.8232
_journal_volume 145
_journal_year 1999
_chemical_formula_structural 'Li2 La2.25 (Nb1.25 Ti2.75) O13'
_chemical_formula_sum 'La2.25 Li2 Nb1.25 O13 Ti2.75'
_chemical_name_systematic 'Lithium lanthanum niobium titanium oxide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.88
_cell_length_b 3.88
_cell_length_c 32.39999
_cell_volume 487.8
_cod_database_code 1000503
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 e 0. 0. 0.188 0.3125 0 d
Ti1 Ti4+ 4 e 0. 0. 0.188 0.6875 0 d
Nb2 Nb5+ 4 e 0. 0. 0.058 0.3125 0 d
Ti2 Ti4+ 4 e 0. 0. 0.058 0.6875 0 d
La1 La3+ 2 b 0.5 0.5 0. 0.75 0 d
La2 La3+ 4 e 0.5 0.5 0.123 0.75 0 d
O1 O2- 4 e 0. 0. 0.244 1. 0 d
O2 O2- 8 g 0.5 0. 0.188 1. 0 d
O3 O2- 4 e 0. 0. 0.12 1. 0 d
O4 O2- 8 g 0.5 0. 0.058 1. 0 d
O5 O2- 2 a 0. 0. 0. 1. 0 d
Li1 Li1+ 4 d 0.5 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Ti4+ 4.000
La3+ 3.000
O2- -2.000
Li1+ 1.000
|
1000504.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000504
loop_
_publ_author_name
'Maisonneuve, V'
'Leblanc, M'
_publ_section_title
;
The crystal structure of Na2 Mg Gd2 (Si4 O12) F2 and its relationship
with leucophanite
;
_journal_coden_ASTM CAMIA6
_journal_name_full 'Canadian Mineralogist'
_journal_page_first 1039
_journal_page_last 1043
_journal_volume 36
_journal_year 1998
_chemical_formula_structural 'Na2 Mg Gd2 (Si4 O12) F2'
_chemical_formula_sum 'F2 Gd2 Mg Na2 O12 Si4'
_chemical_name_systematic
;
Disodium magnesium digadolinium catena-tetrasilicate difluoride
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.22(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.178(3)
_cell_length_b 7.510(2)
_cell_length_c 14.381(4)
_cell_volume 559.2
_refine_ls_R_factor_all 0.039
_cod_database_code 1000504
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Gd1 Gd3+ 4 e 0.51375(5) 0.22882(3) 0.95706(2) 1. 0 d
Si1 Si4+ 4 e 0.0231(3) 0.2407(2) 0.8140(1) 1. 0 d
Si2 Si4+ 4 e 0.0370(3) 0.3718(2) 0.6149(1) 1. 0 d
Mg1 Mg2+ 2 c 0. 0. 0.5 1. 0 d
Na1 Na1+ 4 e 0.5040(6) 0.4570(5) 0.2106(2) 1. 0 d
F1 F1- 4 e 0.3366(7) 0.4607(5) 0.0610(2) 1. 0 d
O1 O2- 4 e 0.1443(8) 0.2726(6) 0.7098(3) 1. 0 d
O2 O2- 4 e 0.7152(8) 0.2423(5) 0.8137(3) 1. 0 d
O3 O2- 4 e 0.1390(8) 0.0418(5) 0.8471(3) 1. 0 d
O4 O2- 4 e 0.1636(8) 0.3733(6) 0.8853(3) 1. 0 d
O5 O2- 4 e 0.8602(8) 0.2398(5) 0.5535(3) 1. 0 d
O6 O2- 4 e 0.2868(8) 0.4433(5) 0.5595(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3.000
Si4+ 4.000
Mg2+ 2.000
Na1+ 1.000
F1- -1.000
O2- -2.000
|
1000505.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/05/1000505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000505
loop_
_publ_author_name
'Loiseau, T'
'Paulet, C'
'Ferey, G'
_publ_section_title
;
Crystal structure determination of the hydrated gallium phosphate Ga P
O4 . 2(H2 O), analog of variscite
;
_journal_coden_ASTM CASCFN
_journal_name_full 'C. R. Acad. Sci. Paris, T. 1, Serie II'
_journal_page_first 667
_journal_page_last 674
_journal_volume 1
_journal_year 1998
_chemical_formula_structural 'Ga (P O4) (H2 O)2'
_chemical_formula_sum 'Ga H4 O6 P'
_chemical_name_systematic 'Gallium phosphate(V) dihydrate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.9260(1)
_cell_length_b 8.6189(1)
_cell_length_c 9.7622(1)
_cell_volume 835.2
_database_code_amcsd 0015448
_exptl_crystal_density_diffrn 3.193
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'H4 Ga O6 P'
_cod_database_code 1000505
_amcsd_formula_title GaP04*2H20
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 8 c 0.1323(1) 0.1539(1) 0.1704(1) 1. 0 d
P1 P5+ 8 c 0.1497(1) 0.4682(1) 0.3554(1) 1. 0 d
O1 O2- 8 c 0.1105(2) 0.2989(2) 0.3233(2) 1. 0 d
O2 O2- 8 c 0.0477(2) 0.5827(2) 0.2921(2) 1. 0 d
O3 O2- 8 c 0.2888(2) 0.5046(2) 0.2956(2) 1. 0 d
O4 O2- 8 c 0.1483(2) 0.4860(2) 0.5122(2) 1. 0 d
O5 O2- 8 c 0.0577(2) 0.3336(2) 0.0568(2) 1. 2 d
O6 O2- 8 c 0.3088(2) 0.2329(2) 0.1114(2) 1. 2 d
H1 H1+ 8 c 0.0644(67) 0.3081(67) -0.0394(67) 1. 0 d
H2 H1+ 8 c -0.0125(67) 0.3548(67) 0.0740(67) 1. 0 d
H3 H1+ 8 c 0.3150(63) 0.3173(63) 0.0865(63) 1. 0 d
H4 H1+ 8 c 0.3625(81) 0.1739(81) 0.1228(81) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015448
|
1000506.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000506.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000506
loop_
_publ_author_name
E.Goreshnik
M.Leblanc
V.Maisonneuve
_journal_name_full Z.Anorg.Allg.Chem.
_journal_page_first 162
_journal_paper_doi
10.1002/1521-3749(200201)628:1<162::AID-ZAAC162>3.0.CO;2-K
_journal_volume 628
_journal_year 2002
_chemical_formula_moiety
;
(C6 H22 N4 4+)2n,n(Al7 F29 8-),2n(H2 O1)
;
_chemical_formula_sum 'C12 H48 Al7 F29 N8 O2'
_chemical_name_systematic
;
catena-(bis(tris(2-Ammonioethyl)ammonium) tridecakis(\m~2~-fluoro)-hexadecaflu
oro-hepta-aluminium dihydrate)
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 106.56(2)
_cell_angle_beta 96.48(4)
_cell_angle_gamma 94.03(2)
_cell_formula_units_Z 1
_cell_length_a 8.438(2)
_cell_length_b 10.125(2)
_cell_length_c 10.853(4)
_cell_volume 877.962
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 2.036
_refine_ls_R_factor_gt 0.0333
_refine_ls_wR_factor_gt 0.0333
_cod_database_code 1000506
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 Al 0.50000 0.00000 0.50000
Al2 Al 0.30491(7) 0.08035(6) 0.23660(6)
Al3 Al 0.90164(6) 0.12629(6) 0.61133(5)
Al4 Al 0.60047(7) 0.25987(6) 0.79477(5)
F1 F 1.00000 0.00000 0.50000
F2 F 0.78484(1) 0.24500(1) 0.71834(1)
F3 F 0.36648(1) -0.09548(1) 0.17023(1)
F4 F 0.48931(1) 0.15094(1) 0.63323(1)
F5 F 0.56467(1) 0.40602(1) 0.73801(1)
F6 F 0.46511(2) 0.14994(1) 0.17410(1)
F7 F 0.24472(1) 0.24881(1) 0.30758(1)
F8 F 0.41495(1) 0.25967(1) 0.85471(1)
F9 F 0.93660(1) 0.24963(1) 0.52844(1)
F10 F 0.17265(2) 0.05832(1) 0.09220(1)
F11 F 0.44247(1) 0.09545(1) 0.38726(1)
F12 F 1.07793(1) 0.18363(1) 0.72013(1)
F13 F 0.15180(1) 0.00356(1) 0.30812(1)
F14 F 0.70887(1) 0.05686(1) 0.50039(1)
F15 F 0.70537(2) 0.36466(1) 0.94202(1)
O1 O 0.6694(6) 0.4196(4) 0.5131(4)
N1 N 0.9808(2) 0.3398(2) 0.2113(2)
N2 N 1.3137(2) 0.3508(2) 0.0804(2)
N3 N 0.7493(2) 0.6239(2) 0.3939(2)
N4 N 0.7298(3) -0.0005(2) 0.1555(2)
C1 C 0.9258(3) 0.4420(2) 0.3238(2)
C2 C 1.0348(3) 0.4110(2) 0.1158(2)
C3 C 0.8580(3) 0.2175(2) 0.1445(2)
C4 C 1.1410(3) 0.3306(2) 0.0250(2)
C5 C 0.7784(3) 0.5062(3) 0.2847(2)
C6 C 0.8305(3) 0.1290(2) 0.2327(2)
H1 H 1.100(3) 0.228(3) -0.002(3)
H2 H 0.896(3) 0.393(3) 0.388(3)
H3 H 0.767(3) 0.250(3) 0.120(3)
H4 H 1.004(3) 0.509(3) 0.355(3)
H5 H 0.939(3) 0.421(3) 0.063(3)
H6 H 0.901(4) 0.168(3) 0.074(3)
H7 H 1.068(4) 0.310(3) 0.240(3)
H8 H 1.080(4) 0.498(3) 0.164(3)
H9 H 1.139(4) 0.371(3) -0.045(3)
H10 H 0.767(4) 0.177(3) 0.312(3)
H11 H 0.929(4) 0.101(3) 0.254(3)
H12 H 1.344(4) 0.443(3) 0.134(3)
H13 H 1.379(4) 0.318(3) 0.010(3)
H14 H 0.663(4) 0.661(3) 0.373(3)
H15 H 0.739(4) -0.064(3) 0.192(3)
H16 H 0.723(4) 0.586(3) 0.469(3)
H17 H 1.351(4) 0.299(3) 0.138(3)
H18 H 0.759(4) -0.031(3) 0.074(3)
H19 H 0.629(4) 0.028(3) 0.145(3)
H20 H 0.686(4) 0.438(3) 0.264(3)
H21 H 0.571(4) 0.408(3) 0.471(3)
H22 H 0.781(4) 0.534(3) 0.209(3)
H23 H 0.839(4) 0.684(3) 0.423(3)
H24 H 0.660(4) 0.423(3) 0.574(3)
F4A* F 0.51069(1) -0.15094(1) 0.36677(1)
F11A* F 0.55753(1) -0.09545(1) 0.61274(1)
F14A* F 0.29113(1) -0.05686(1) 0.49961(1)
Al2A* Al 0.69509(7) -0.08035(6) 0.76340(6)
Al3A* Al 0.09836(6) -0.12629(6) 0.38867(5)
Al4A* Al 0.39953(7) -0.25987(6) 0.20523(5)
F13A* F 0.84820(1) -0.00356(1) 0.69188(1)
F3A* F 0.63352(1) 0.09548(1) 0.82977(1)
F6A* F 0.53489(2) -0.14994(1) 0.82590(1)
F7A* F 0.75528(1) -0.24881(1) 0.69242(1)
F10A* F 0.82735(2) -0.05832(1) 0.90780(1)
F2A* F 0.21516(1) -0.24500(1) 0.28166(1)
F9A* F 0.06340(1) -0.24963(1) 0.47156(1)
F12A* F -0.07793(1) -0.18363(1) 0.27987(1)
F5A* F 0.43533(1) -0.40602(1) 0.26199(1)
F8A* F 0.58505(1) -0.25967(1) 0.14529(1)
F15A* F 0.29463(2) -0.36466(1) 0.05798(1)
Al3A** Al 1.09836(6) -0.12629(6) 0.38867(5)
F1* F 0.00000 0.00000 0.50000
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Al 1.35
F 0.64
N 0.68
O 0.68
|
1000507.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000507.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000507
loop_
_publ_author_name
E.Goreshnik
M.Leblanc
V.Maisonneuve
_journal_name_full Z.Anorg.Allg.Chem.
_journal_page_first 162
_journal_paper_doi
10.1002/1521-3749(200201)628:1<162::AID-ZAAC162>3.0.CO;2-K
_journal_volume 628
_journal_year 2002
_chemical_formula_moiety
;
2(C6 H22 N4 4+),H3 O1 1+,Al7 F30 9-
;
_chemical_formula_sum 'C12 H47 Al7 F30 N8 O'
_chemical_name_systematic
;
bis(tris(2-Ammonioethyl)ammonium) hydroxonium dodecakis(\m~2~-fluoro)-octadeca
fluoro-hepta-aluminium
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 110.746(7)
_cell_angle_beta 102.016(1)
_cell_angle_gamma 103.035(4)
_cell_formula_units_Z 1
_cell_length_a 9.1111(6)
_cell_length_b 10.2652(8)
_cell_length_c 11.3302(8)
_cell_volume 915.903
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 1.955
_refine_ls_R_factor_gt 0.0489
_refine_ls_wR_factor_gt 0.0489
_cod_original_formula_sum 'C12 H47 Al7 F30 N8 O1'
_cod_database_code 1000507
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 Al 0.00000 0.00000 0.00000
Al2 Al -0.35936(1) -0.08768(9) -0.24188(8)
Al3 Al -0.27044(1) -0.35380(9) -0.13044(8)
Al4 Al 0.06914(1) 0.24221(9) 0.33042(8)
F1 F -0.5320(2) -0.2015(2) -0.3794(2)
F2 F -0.3800(2) -0.2437(2) -0.1891(2)
F3 F -0.0350(2) 0.0944(2) 0.1528(2)
F4 F -0.1768(2) 0.0186(2) -0.0915(2)
F5 F 0.2327(2) 0.1612(2) 0.3306(2)
F6 F -0.4169(2) -0.5202(2) -0.2525(2)
F7 F -0.3705(2) -0.3366(2) -0.0093(2)
F8 F -0.1186(2) -0.1719(2) -0.0088(2)
F9 F -0.4683(2) -0.0179(2) -0.1347(2)
F10 F 0.1662(2) 0.3515(2) 0.2511(2)
F11 F -0.1556(2) -0.4426(2) -0.0668(2)
F12 F -0.3352(3) 0.0622(2) -0.2857(2)
F13 F 0.1818(2) 0.3816(2) 0.4870(2)
F14 F -0.0256(2) 0.1140(2) 0.3849(2)
F15 F -0.0921(2) 0.3083(2) 0.3115(2)
O1 O 0.50000 0.50000 0.50000
N1 N 0.6728(3) 0.2431(3) 0.1004(3)
N2 N 0.8426(3) 0.6534(3) 0.2102(2)
N3 N 1.2782(3) 0.7260(3) 0.3726(3)
N4 N 0.6982(3) 0.9146(3) 0.2140(3)
C1 C 0.8219(4) 0.7777(3) 0.3218(3)
C2 C 1.0165(4) 0.6764(4) 0.2267(3)
C3 C 1.1053(4) 0.6806(4) 0.3576(3)
C4 C 0.7460(4) 0.3769(3) 0.0825(3)
C5 C 0.7531(4) 0.5081(3) 0.2033(3)
C6 C 0.6748(4) 0.8170(4) 0.2831(3)
H1 H 1.015(4) 0.603(4) 0.147(3)
H2 H 0.659(5) 0.873(5) 0.365(4)
H3 H 0.792(4) 0.507(4) 0.280(3)
H4 H 0.825(6) 0.744(5) 0.392(5)
H5 H 0.789(4) 0.995(4) 0.266(3)
H6 H 1.068(6) 0.773(6) 0.220(5)
H7 H 1.100(5) 0.761(5) 0.441(4)
H8 H 0.614(6) 0.956(5) 0.196(5)
H9 H 0.915(5) 0.856(4) 0.353(4)
H10 H 1.303(5) 0.653(4) 0.319(4)
H11 H 0.582(6) 0.734(5) 0.227(5)
H12 H 1.070(5) 0.574(5) 0.364(4)
H13 H 0.655(7) 0.169(6) 0.033(6)
H14 H 0.804(5) 0.654(4) 0.130(4)
H15 H 0.637(6) 0.510(5) 0.202(5)
H16 H 1.328(6) 0.749(6) 0.471(5)
H17 H 1.313(5) 0.801(4) 0.348(4)
H18 H 0.753(5) 0.249(5) 0.181(4)
H19 H 0.574(6) 0.256(6) 0.124(5)
H20 H 0.699(5) 0.871(4) 0.148(4)
H21 H 0.838(5) 0.378(4) 0.071(4)
H22 H 0.686(5) 0.365(5) -0.017(4)
H23 H 0.546(12) 0.441(10) 0.570(9)
H24? H 0.379(7) 0.457(7) 0.503(6)
Al2A Al 0.35936(1) 0.08768(9) 0.24188(8)
F1A F 0.5320(2) 0.2015(2) 0.3794(2)
F2A F 0.3800(2) 0.2437(2) 0.1891(2)
Al3A Al 0.27044(1) 0.35380(9) 0.13044(8)
F6A F 0.4169(2) 0.5202(2) 0.2525(2)
F7A F 0.3705(2) 0.3366(2) 0.0093(2)
F8A F 0.1186(2) 0.1719(2) 0.0088(2)
F3A F 0.0350(2) -0.0944(2) -0.1528(2)
Al4A Al -0.06914(1) -0.24221(9) -0.33042(8)
F5A F -0.2327(2) -0.1612(2) -0.3306(2)
F4A F 0.1768(2) -0.0186(2) 0.0915(2)
F9A F 0.4683(2) 0.0179(2) 0.1347(2)
F12A F 0.3352(3) -0.0622(2) 0.2857(2)
F10A F -0.1662(2) -0.3515(2) -0.2511(2)
F13A F -0.1818(2) -0.3816(2) -0.4870(2)
F14A F 0.0256(2) -0.1140(2) -0.3849(2)
F15A F 0.0921(2) -0.3083(2) -0.3115(2)
F11A F 0.1556(2) 0.4426(2) 0.0668(2)
H23A* H 0.454(12) 0.559(10) 0.430(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Al 1.35
F 0.64
N 0.68
O 0.68
|
1000508.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-01-26 09:39:21 +0200 (Tue, 26 Jan 2016) $
#$Revision: 175065 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000508.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000508
loop_
_publ_author_name
'Martel, A.'
'Leconte, S.'
'Dujardin, G.'
'Brown, E.'
'Maisonneuve, V.'
'Retoux, R.'
_publ_section_title
;
Lewis Acid Catalysed [4+2] Heterocycloadditions between Ketone Enol Ethers
and \b-Ethylenic \a-Oxo Esters
;
_journal_issue 3
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 514
_journal_page_last 525
_journal_paper_doi
10.1002/1099-0690(20022)2002:3<514::AID-EJOC514>3.0.CO;2-Z
_journal_volume 2002
_journal_year 2002
_chemical_formula_moiety 'C16 H26 O5'
_chemical_formula_sum 'C16 H26 O5'
_chemical_melting_point 347.65
_chemical_name_systematic
'Methyl (4S*,4aS*,8aS*)-4-t-butoxy-8a-methoxy-4a,5,6,7,8,8a-hexahydro-4H-chromene-2-carboxylate'
_space_group_IT_number 56
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 56
_symmetry_space_group_name_Hall '-P 2ab 2ac'
_symmetry_space_group_name_H-M 'P c c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.7805(12)
_cell_length_b 29.081(5)
_cell_length_c 8.4303(12)
_cell_volume 3378.449
_diffrn_ambient_temperature 293
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.173
_refine_ls_R_factor_gt 0.0535
_refine_ls_wR_factor_gt 0.0535
_cod_database_code 1000508
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,-z
3 x,1/2-y,1/2+z
4 1/2-x,y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,-y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.40875(10) 0.39019(5) -0.1311(2)
O2 O 0.59398(13) 0.47054(6) -0.1911(2)
O3 O 0.60111(11) 0.35041(6) 0.2193(2)
O4 O 0.31908(11) 0.38502(6) 0.1016(2)
O5 O 0.4488(2) 0.46612(8) -0.3001(3)
C1 C 0.4876(2) 0.41583(7) -0.0875(3)
C2 C 0.5398(2) 0.40921(8) 0.0426(3)
H1 H 0.5931(2) 0.42803(8) 0.0615(3)
C3 C 0.5155(2) 0.37239(8) 0.1602(3)
H2 H 0.4792(2) 0.38584(8) 0.2488(3)
C4 C 0.4530(2) 0.33576(7) 0.0786(3)
H3 H 0.4238(2) 0.31658(7) 0.1614(3)
C5 C 0.3709(2) 0.35923(8) -0.0120(3)
C6 C 0.3078(2) 0.32538(9) -0.1026(3)
H4 H 0.2613(2) 0.34224(9) -0.1665(3)
H5 H 0.2718(2) 0.30664(9) -0.0278(3)
C7 C 0.3679(2) 0.29426(9) -0.2098(3)
H6 H 0.3258(2) 0.27150(9) -0.2582(3)
H7 H 0.3965(2) 0.31251(9) -0.2940(3)
C8 C 0.4476(2) 0.27007(9) -0.1190(3)
H8 H 0.4872(2) 0.25245(9) -0.1922(3)
H9 H 0.4190(2) 0.24884(9) -0.0436(3)
C9 C 0.5112(2) 0.30436(8) -0.0312(3)
H10 H 0.5458(2) 0.32306(8) -0.1078(3)
H11 H 0.5589(2) 0.28773(8) 0.0310(3)
C10 C 0.5057(2) 0.45311(9) -0.2045(3)
C11 C 0.6193(2) 0.50735(10) -0.2973(4)
H12 H 0.5924(11) 0.53566(15) -0.2587(12)
H13 H 0.5939(11) 0.5009(3) -0.4010(7)
H14 H 0.6887(2) 0.5100(4) -0.3030(17)
C12 C 0.6360(2) 0.36221(9) 0.3763(3)
C13 C 0.5609(2) 0.35192(13) 0.5003(3)
H15 H 0.5389(10) 0.3208(2) 0.4884(14)
H16 H 0.5070(6) 0.3725(4) 0.4879(14)
H17 H 0.5888(4) 0.3559(6) 0.6037(3)
C14 C 0.6660(3) 0.41189(12) 0.3828(4)
H18 H 0.7122(11) 0.4180(2) 0.3002(15)
H19 H 0.6949(13) 0.4183(2) 0.484(1)
H20 H 0.6100(3) 0.43109(12) 0.3683(23)
C15 C 0.7230(2) 0.33108(14) 0.3963(4)
H21 H 0.7029(3) 0.29959(14) 0.3871(22)
H22 H 0.7513(9) 0.3360(5) 0.499(1)
H23 H 0.7700(6) 0.3379(5) 0.3156(15)
C16 C 0.2400(2) 0.41191(11) 0.0429(4)
H24 H 0.1942(7) 0.39220(14) -0.0094(19)
H25 H 0.2640(3) 0.4343(4) -0.0310(17)
H26 H 0.2088(8) 0.4273(5) 0.1297(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1000509.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000509
loop_
_publ_author_name
'Martel, A.'
'Leconte, S.'
'Dujardin, G.'
'Brown, E.'
'Maisonneuve, V.'
'Retoux, R.'
_publ_section_title
;
Lewis Acid Catalysed [4+2] Heterocycloadditions between Ketone Enol Ethers
and \b-Ethylenic \a-Oxo Esters
;
_journal_issue 3
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 514
_journal_page_last 525
_journal_paper_doi
10.1002/1099-0690(20022)2002:3<514::AID-EJOC514>3.0.CO;2-Z
_journal_volume 2002
_journal_year 2002
_chemical_formula_moiety 'C23 H34 O4 Si1'
_chemical_formula_sum 'C23 H34 O4 Si'
_chemical_melting_point 383.15
_chemical_name_systematic
'Methyl (4R*,4aS*,8aR*)-8a-t-butyldimethylsiloxy-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-chromene-2-carboxylate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 98.37(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 28.084(3)
_cell_length_b 8.3502(7)
_cell_length_c 20.303(3)
_cell_volume 4710.483
_diffrn_ambient_temperature 293
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.135
_refine_ls_R_factor_gt 0.0536
_refine_ls_wR_factor_gt 0.0536
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C23 H34 O4 Si1'
_cod_database_code 1000509
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.09394(1) 0.01851(5) 0.63120(2)
O1 O 0.16859(5) -0.19239(15) 0.59802(6)
O2 O 0.20646(8) -0.3737(2) 0.69965(7)
O3 O 0.22140(5) -0.5712(2) 0.63250(6)
O4 O 0.12313(4) 0.02512(14) 0.56639(6)
C1 C 0.18480(5) -0.3407(2) 0.58318(8)
C2 C 0.18262(5) -0.4000(2) 0.52238(8)
H1 H 0.19537(5) -0.5012(2) 0.51718(8)
C3 C 0.16037(5) -0.3104(2) 0.46136(7)
H2 H 0.18662(5) -0.2650(2) 0.44034(7)
C4 C 0.12989(5) -0.1694(2) 0.48153(7)
H3 H 0.09975(5) -0.2140(2) 0.49253(7)
C5 C 0.11683(6) -0.0491(2) 0.42466(9)
H4 H 0.09264(6) 0.0244(2) 0.43637(9)
H5 H 0.10307(6) -0.1062(2) 0.38479(9)
C6 C 0.16043(7) 0.0460(2) 0.41017(10)
H6 H 0.18272(7) -0.0253(2) 0.39252(10)
H7 H 0.15015(7) 0.1265(2) 0.37666(10)
C7 C 0.18581(8) 0.1270(2) 0.47234(12)
H8 H 0.16499(8) 0.2090(2) 0.48639(12)
H9 H 0.21477(8) 0.1789(2) 0.46217(12)
C8 C 0.19918(6) 0.0084(2) 0.52907(10)
H10 H 0.22294(6) -0.0665(2) 0.51721(10)
H11 H 0.21330(6) 0.0655(2) 0.56874(10)
C9 C 0.15495(6) -0.0832(2) 0.54348(8)
C10 C 0.20551(6) -0.4264(2) 0.64500(9)
C11 C 0.24324(8) -0.6636(3) 0.68921(11)
H12 H 0.2214(2) -0.6701(17) 0.7214(4)
H13 H 0.2503(5) -0.7695(7) 0.6750(2)
H14 H 0.2725(3) -0.6125(11) 0.7089(5)
C12 C 0.13172(6) -0.4216(2) 0.41115(8)
C13 C 0.09127(7) -0.5005(2) 0.42738(10)
H15 H 0.08199(7) -0.4855(2) 0.46908(10)
C14 C 0.06496(9) -0.6008(3) 0.38191(14)
H16 H 0.03805(9) -0.6526(3) 0.39343(14)
C15 C 0.07746(12) -0.6251(3) 0.32112(13)
H17 H 0.05874(12) -0.6906(3) 0.29058(13)
C16 C 0.11798(14) -0.5528(4) 0.30442(11)
H18 H 0.12737(14) -0.5723(4) 0.26309(11)
C17 C 0.14527(10) -0.4493(3) 0.34977(10)
H19 H 0.1725(1) -0.3995(3) 0.33823(10)
C18 C 0.13504(9) 0.0198(3) 0.71113(12)
H20 H 0.1164(8) 0.0348(32) 0.7471(10)
H21 H 0.1574(8) 0.1054(23) 0.7115(13)
H22 H 0.1526(8) -0.0786(19) 0.7168(13)
C19 C 0.05556(10) -0.1624(3) 0.62780(14)
H23 H 0.0724(9) -0.2625(20) 0.6353(13)
H24 H 0.0368(8) -0.1647(34) 0.6633(9)
H25 H 0.0380(9) -0.1849(32) 0.5843(7)
C20 C 0.05688(7) 0.2061(2) 0.62032(9)
C21 C 0.02630(11) 0.2229(4) 0.67689(13)
H26 H 0.04707(11) 0.2292(19) 0.71877(15)
H27 H 0.0056(4) 0.1315(10) 0.6769(5)
H28 H 0.0072(4) 0.3184(10) 0.6703(4)
C22 C 0.09015(10) 0.3522(3) 0.62174(14)
H29 H 0.1078(4) 0.3472(10) 0.5847(5)
H30 H 0.07121(11) 0.4484(3) 0.6188(8)
H31 H 0.1122(4) 0.3526(11) 0.6626(4)
C23 C 0.02358(8) 0.2046(3) 0.55316(12)
H32 H 0.0030(4) 0.1124(11) 0.5509(3)
H33 H 0.04266(8) 0.2003(20) 0.51762(12)
H34 H 0.0043(4) 0.3000(9) 0.5490(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Si 1.20
|
1000510.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000510
loop_
_publ_author_name
'Martel, A.'
'Leconte, S.'
'Dujardin, G.'
'Brown, E.'
'Maisonneuve, V.'
'Retoux, R.'
_publ_section_title
;
Lewis Acid Catalysed [4+2] Heterocycloadditions between Ketone Enol Ethers
and \b-Ethylenic \a-Oxo Esters
;
_journal_issue 3
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 514
_journal_page_last 525
_journal_paper_doi
10.1002/1099-0690(20022)2002:3<514::AID-EJOC514>3.0.CO;2-Z
_journal_volume 2002
_journal_year 2002
_chemical_formula_moiety 'C23 H34 O4 Si1'
_chemical_formula_sum 'C23 H34 O4 Si'
_chemical_melting_point 399.15
_chemical_name_systematic
'Methyl (4R*,4aS*,8aS*)-8a-t-butyldimethylsiloxy-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-chromene-2-carboxylate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 89.406(10)
_cell_angle_beta 72.021(13)
_cell_angle_gamma 70.117(11)
_cell_formula_units_Z 2
_cell_length_a 9.4586(17)
_cell_length_b 11.1593(16)
_cell_length_c 12.4892(15)
_cell_volume 1172.522
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 1.14
_refine_ls_R_factor_gt 0.0822
_refine_ls_wR_factor_gt 0.0822
_cod_original_formula_sum 'C23 H34 O4 Si1'
_cod_database_code 1000510
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.44140(12) 0.25701(10) 0.32927(8)
O1 O 0.5587(2) 0.25947(17) 0.20207(16)
O2 O 0.7816(2) 0.07236(18) 0.15445(19)
O3 O 0.8154(3) -0.1538(2) 0.2074(2)
O4 O 0.7540(4) -0.2140(2) 0.0649(2)
C1 C 0.7245(3) 0.2083(2) 0.1459(3)
C2 C 0.7555(3) 0.2339(3) 0.0214(3)
H1 H 0.879(7) 0.188(5) -0.024(4)
C3 C 0.7156(4) 0.3775(3) 0.0125(3)
H2 H 0.60240 0.42160 0.04870
H3 H 0.74130 0.39240 -0.06670
C4 C 0.8058(5) 0.4329(3) 0.0674(4)
H4 H 0.91890 0.39500 0.02710
H5 H 0.77340 0.52470 0.06300
C5 C 0.7731(5) 0.4064(3) 0.1901(4)
H6 H 0.83480 0.43910 0.22320
H7 H 0.66150 0.45070 0.23170
C6 C 0.8158(4) 0.2633(3) 0.2004(3)
H8 H 0.79070 0.24890 0.27970
H9 H 0.92910 0.21980 0.16380
C7 C 0.6655(3) 0.1735(3) -0.0319(2)
H10 H 0.55190 0.22450 -0.00080
C8 C 0.6895(4) 0.0405(3) 0.0024(2)
H11 H 0.655(7) -0.022(5) -0.037(5)
C9 C 0.7443(3) 0.0001(3) 0.0872(3)
C10 C 0.7152(3) 0.1734(3) -0.1590(3)
C11 C 0.8688(4) 0.1024(4) -0.2274(3)
H12 H 0.945(7) 0.043(6) -0.195(5)
C12 C 0.9108(6) 0.1038(5) -0.3440(3)
H13 H 1.039(7) 0.049(5) -0.393(5)
C13 C 0.8044(7) 0.1743(5) -0.3930(4)
H14 H 0.826(6) 0.199(5) -0.487(5)
C14 C 0.6518(7) 0.2457(6) -0.3264(4)
H15 H 0.571(7) 0.296(6) -0.348(5)
C15 C 0.6066(5) 0.2441(4) -0.2104(3)
H16 H 0.492(7) 0.299(5) -0.156(5)
C16 C 0.7705(4) -0.1334(3) 0.1178(3)
C17 C 0.8447(6) -0.2816(4) 0.2430(4)
H17 H 0.91190 -0.29590 0.28930
H18 H 0.74550 -0.28990 0.28560
H19 H 0.89600 -0.34370 0.17750
C18 C 0.4324(7) 0.3899(7) 0.4296(5)
H20 H 0.39470 0.36890 0.50550
H21 H 0.35880 0.46800 0.41880
H22 H 0.53490 0.39290 0.41290
C19 C 0.5114(8) 0.1093(6) 0.3915(5)
H23 H 0.50260 0.04010 0.35270
H24 H 0.44850 0.11900 0.47050
H25 H 0.62100 0.08980 0.38650
C20 C 0.2437(5) 0.3052(5) 0.3141(3)
C21 C 0.1136(7) 0.3108(7) 0.4237(5)
H26 H 0.01480 0.32910 0.40910
H27 H 0.10320 0.37690 0.47720
H28 H 0.14030 0.22970 0.45400
C22 C 0.1984(8) 0.4248(10) 0.2668(9)
H29 H 0.08540 0.45730 0.28230
H30 H 0.25100 0.41160 0.18640
H31 H 0.22860 0.48540 0.30000
C23 C 0.2520(9) 0.1965(11) 0.2311(7)
H32 H 0.14680 0.19680 0.24250
H33 H 0.31670 0.11500 0.24570
H34 H 0.29770 0.21130 0.15440
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Si 1.20
|
1001000.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 18:56:57 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001000
loop_
_publ_author_name
'Leclaire, A.'
'Mitschler, A.'
'Monier, J.-C.'
_publ_section_title
;
Structure cristalline de l'hydrate Ca(NO~3~)~2~.2H~2~ O \a
;
_journal_coden_ASTM ACBCAR
_journal_issue 4
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and
Crystal Chemistry
;
_journal_page_first 1496
_journal_page_last 1499
_journal_paper_doi 10.1107/S0567740876005633
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'CA (N O3)2 (H2 O)2'
_chemical_formula_sum 'Ca H4 N2 O8'
_chemical_name_systematic 'Calcium nitrate dihydrate - \a'
_space_group_IT_number 68
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-C 2a 2ac'
_symmetry_space_group_name_H-M 'C c c a :2'
_cell_angle_alpha 90.(0)
_cell_angle_beta 90.(0)
_cell_angle_gamma 90.(0)
_cell_formula_units_Z 16
_cell_length_a 11.827(9)
_cell_length_b 16.538(14)
_cell_length_c 12.622(12)
_cell_volume 2468.8
_exptl_crystal_density_meas 2.14
_refine_ls_R_factor_all 0.084
_cod_original_sg_symbol_H-M 'C c c a Z'
_cod_original_formula_sum 'H4 Ca N2 O8'
_cod_database_code 1001000
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
1/2+x,1/2-y,1/2+z
-x,1/2-y,z
-x,-y,-z
1/2+x,-y,1/2-z
1/2-x,1/2+y,1/2-z
x,1/2+y,-z
1/2+x,1/2+y,z
-x,1/2+y,1/2+z
x,-y,1/2+z
1/2-x,-y,z
1/2-x,1/2-y,-z
x,1/2-y,1/2-z
-x,y,1/2-z
1/2+x,y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 8 f 0.5 0.51059(11) 0.25 1. 0 d
Ca2 Ca2+ 8 e 0.27196(15) 0.25 0.25 1. 0 d
O1 O2- 16 i 0.13048(51) 0.13275(35) 0.27624(40) 1. 0 d
O2 O2- 16 i 0.02139(43) 0.12408(30) 0.41257(49) 1. 0 d
O3 O2- 16 i 0.13076(48) 0.22657(32) 0.39081(52) 1. 0 d
N1 N5+ 16 i 0.0925(5) 0.15981(36) 0.36143(54) 1. 0 d
O4 O2- 16 i 0.38141(55) 0.12587(38) 0.20372(41) 1. 0 d
O5 O2- 16 i 0.27399(49) 0.12827(33) 0.06603(51) 1. 0 d
O6 O2- 16 i 0.37308(56) 0.02063(33) 0.10241(51) 1. 0 d
N2 N5+ 16 i 0.34114(53) 0.0922(4) 0.12161(54) 1. 0 d
O7 O2- 16 i 0.38771(48) 0.20739(32) 0.39638(50) 1. 2 d
O8 O2- 16 i 0.36771(52) 0.03206(32) 0.3875(5) 1. 2 d
H1 H1+ 16 i 0.35937 0.22708 0.46641 0.5 0 d
H2 H1+ 16 i 0.46675 0.22846 0.3911 0.5 0 d
H3 H1+ 16 i 0.39037 0.01243 0.45937 0.5 0 d
H4 H1+ 16 i 0.37458 0.09228 0.38943 0.5 0 d
H5 H1+ 16 i 0.62616 0.2253 0.02908 0.5 0 d
H6 H1+ 16 i 0.61546 0.147 0.10102 0.5 0 d
H7 H1+ 16 i 0.61819 0.02242 0.03541 0.5 0 d
H8 H1+ 16 i 0.71489 0.02166 0.12253 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
O2- -2.000
N5+ 5.000
H1+ 1.000
|
1001001.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001001
loop_
_publ_author_name
'Goreaud, M'
'Raveau, B'
_publ_section_title
;
Structure cristalline de Rb~2~ Ge~4~ O~9~ et Rb~2~ Ti Ge~3~ O~9~ de
type tetragermanate et etude structurale comparee de germanates en
anneaux
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1536
_journal_page_last 1540
_journal_paper_doi 10.1107/S0567740876005724
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'Rb2 Ge4 O9'
_chemical_formula_sum 'Ge4 O9 Rb2'
_chemical_name_systematic
;
Dirubidium germanium tecto-octaoxotetragermanate
;
_space_group_IT_number 165
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 165
_symmetry_space_group_name_Hall '-P 3 2"c'
_symmetry_space_group_name_H-M 'P -3 c 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 12.08(7)
_cell_length_b 12.08(7)
_cell_length_c 9.86(5)
_cell_volume 1246.1
_refine_ls_R_factor_all 0.076
_cod_database_code 1001001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 12 g 0.0040(8) 0.3387(8) 0.4303(4) 1. 0 d
Ge1 Ge4+ 2 b 0. 0. 0. 1. 0 d
Ge2 Ge4+ 4 d 0.3333 0.6666 0.4705(8) 1. 0 d
Ge3 Ge4+ 6 f 0. 0.1755(8) 0.75 1. 0 d
Ge4 Ge4+ 12 g 0.1500(6) 0.4824(6) 0.7201(4) 1. 0 d
O1 O2- 6 f 0. 0.4773(44) 0.75 1. 0 d
O2 O2- 12 g 0.0724(42) 0.1480(36) 0.8821(26) 1. 0 d
O3 O2- 12 g 0.1190(37) 0.3260(37) 0.6780(29) 1. 0 d
O4 O2- 12 g 0.2496(36) 0.5199(32) 0.8584(24) 1. 0 d
O5 O2- 12 g 0.1832(40) 0.5784(43) 0.5774(29) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ge4+ 4.000
O2- -2.000
|
1001002.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001002
loop_
_publ_author_name
'Goreaud, M'
'Raveau, B'
_publ_section_title
;
Structure cristalline de Rb~2~ Ge~4~ O~9~ et Rb~2~ Ti Ge~3~ O~9~ de
type tetragermanate et etude structurale comparee de germanates en
anneaux
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1536
_journal_page_last 1540
_journal_paper_doi 10.1107/S0567740876005724
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'Rb2 Ti Ge3 O9'
_chemical_formula_sum 'Ge3 O9 Rb2 Ti'
_chemical_name_systematic 'Dirubidium titanium cyclo-trigermanate'
_space_group_IT_number 165
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 165
_symmetry_space_group_name_Hall '-P 3 2"c'
_symmetry_space_group_name_H-M 'P -3 c 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 12.19(5)
_cell_length_b 12.19(5)
_cell_length_c 10.14(8)
_cell_volume 1304.9
_refine_ls_R_factor_all 0.081
_cod_database_code 1001002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 12 g 0.0015(3) 0.3353(3) 0.4300(2) 1. 0 d
Ti1 Ti4+ 2 b 0. 0. 0. 1. 0 d
Ti2 Ti4+ 4 d 0.3333 0.6666 0.4733(6) 1. 0 d
Ge1 Ge4+ 6 f 0. 0.1790(4) 0.75 1. 0 d
Ge2 Ge4+ 12 g 0.1481(2) 0.4802(2) 0.7235(2) 1. 0 d
O1 O2- 6 f 0. 0.4562(58) 0.75 1. 0 d
O2 O2- 12 g 0.0692(22) 0.1518(22) 0.8822(17) 1. 0 d
O3 O2- 12 g 0.1134(17) 0.3233(17) 0.6725(14) 1. 0 d
O4 O2- 12 g 0.2468(24) 0.5161(25) 0.8637(19) 1. 0 d
O5 O2- 12 g 0.1881(25) 0.5731(25) 0.5823(19) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ti4+ 4.000
Ge4+ 4.000
O2- -2.000
|
1001003.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001003
loop_
_publ_author_name
'Leclaire, A'
_publ_section_title
;
Structure cristalline d un nouvel hydrate du nitrate de calcium Ca (N
O~3~)~2~ (H~2~ O)~1.235~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1950
_journal_page_last 1953
_journal_paper_doi 10.1107/S0567740876006845
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'CA (N O3)2 (H2 O)1.235'
_chemical_formula_sum 'Ca H2.47 N2 O7.235'
_chemical_name_systematic 'Calcium nitrate hydrate (1/2/1.2)'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 34
_cell_length_a 13.226(2)
_cell_length_b 13.226(2)
_cell_length_c 32.37(2)
_cell_volume 4903.8
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'H2.47 Ca N2 O7.235'
_cod_database_code 1001003
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 6 h 0.41111(8) -0.07433(8) 0.25 1. 0 d
Ca2 Ca2+ 4 f 0.33333 -0.33333 0.11431(1) 1. 0 d
Ca3 Ca2+ 12 i 0.42801(5) 0.11313(5) 0.01431(2) 1. 0 d
Ca4 Ca2+ 12 i 0.04412(6) -0.19792(6) 0.17426(2) 1. 0 d
N1 N5+ 6 h 0.29552(39) 0.20263(36) 0.25 1. 0 d
O1 O2- 6 h 0.21252(34) 0.22529(36) 0.25 1. 0 d
O2 O2- 12 i 0.33393(28) 0.19355(28) 0.21617(10) 1. 0 d
N2 N5+ 2 c 0.33333 -0.33333 0.25 1. 0 d
O3 O2- 6 h 0.26700(28) -0.29134(28) 0.25 1. 0 d
N3 N5+ 12 i 0.50282(23) -0.13876(23) 0.17173(7) 1. 0 d
O4 O2- 12 i 0.39442(19) -0.18872(20) 0.17444(7) 1. 0 d
O5 O2- 12 i 0.56515(21) -0.0663(2) 0.19891(6) 1. 0 d
O6 O2- 12 i 0.54863(22) -0.16337(23) 0.14261(6) 1. 0 d
N4 N5+ 4 f -0.33333 0.33333 0.02607(12) 1. 0 d
O7 O2- 12 i -0.42104(21) 0.34549(21) 0.02595(7) 1. 0 d
N5 N5+ 12 i 0.44627(25) -0.11548(23) 0.06183(7) 1. 0 d
O8 O2- 12 i 0.46231(23) -0.20033(21) 0.05464(7) 1. 0 d
O9 O2- 12 i 0.49774(23) -0.02727(21) 0.03844(7) 1. 0 d
O10 O2- 12 i 0.38342(25) -0.12067(23) 0.09025(7) 1. 0 d
N6 N5+ 12 i 0.30244(26) -0.03096(25) 0.17311(8) 1. 0 d
O11 O2- 12 i 0.24876(23) -0.09502(24) 0.20418(7) 1. 0 d
O12 O2- 12 i 0.24390(36) -0.03600(26) 0.14220(7) 1. 0 d
O13 O2- 12 i 0.40915(25) 0.03251(25) 0.17477(25) 1. 0 d
N7 N5+ 12 i 0.18976(25) -0.09055(26) 0.03130(8) 1. 0 d
O14 O2- 12 i 0.22466(25) 0.00614(25) 0.04765(8) 1. 0 d
O15 O2- 12 i 0.09306(23) 0.17671(25) 0.03910(9) 1. 0 d
O16 O2- 12 i 0.25487(23) -0.10269(23) 0.00551(8) 1. 0 d
N8 N5+ 4 e 0. 0. 0.19206(13) 1. 0 d
O17 O2- 12 i 0.10129(22) 0.01576(22) 0.19146(8) 1. 0 d
N9 N5+ 4 f -0.33333 0.33333 0.15701(18) 1. 0 d
O18 O2- 4 f -0.33333 0.33333 0.11837(17) 1. 0 d
O19 O2- 12 i -0.36892(216) 0.23586(141) 0.1706(6) 0.33 0 d
O20 O2- 12 i -0.30888(203) 0.26925(174) 0.17889(43) 0.33 0 d
O21 O2- 12 i 0.13408(34) 0.13109(28) 0.11054(8) 1. 2 d
O22 O2- 12 i -0.14649(25) 0.29711(28) 0.08695(7) 1. 2 d
O23 O2- 12 i -0.08482(40) -0.37449(38) 0.13398(144) 1. 2 d
O24 O2- 6 h -0.42068(60) 0.45311(56) 0.25 1. 2 d
H1 H1+ 12 i -1. -1. -1. 7. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
N5+ 5.000
O2- -2.000
H1+ 1.000
|
1001004.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001004
loop_
_publ_author_name
'Baucher, A'
'Gasperin, M'
'Cervelle, B'
_publ_section_title
;
Rb Nb B~2~ O~6~: structure de la maille multiple et proprietes optiques
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2211
_journal_page_last 2215
_journal_paper_doi 10.1107/S0567740876007395
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'RB NB B2 O6'
_chemical_formula_sum 'B2 Nb O6 Rb'
_chemical_name_systematic 'RUBIDIUM NIOBIUM BORATE'
_space_group_IT_number 7
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 7
_symmetry_space_group_name_Hall 'P -2xbc'
_symmetry_space_group_name_H-M 'P n 1 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 10
_cell_length_a 19.640(2)
_cell_length_b 9.449(3)
_cell_length_c 7.389(3)
_cell_volume 1371.2
_refine_ls_R_factor_all 0.088
_cod_database_code 1001004
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 2 a 0.0669(3) 0. 0. 1. 0 d
Nb2 Nb5+ 2 a 0.2659(3) -0.0014(6) -0.0017(7) 1. 0 d
Nb3 Nb5+ 2 a 0.4654(3) -0.0017(7) -0.0140(8) 1. 0 d
Nb4 Nb5+ 2 a 0.6657(3) -0.0009(8) 0.0131(10) 1. 0 d
Nb5 Nb5+ 2 a 0.8666(3) -0.0005(6) -0.0233(8) 1. 0 d
Rb1 Rb1+ 2 a 0.0070(4) 0.6023(8) -0.0012(9) 1. 0 d
Rb2 Rb1+ 2 a 0.2053(4) 0.6043(7) -0.0045(8) 1. 0 d
Rb3 Rb1+ 2 a 0.4068(4) 0.6030(7) -0.0113(8) 1. 0 d
Rb4 Rb1+ 2 a 0.6087(4) 0.6006(8) 0.0074(8) 1. 0 d
Rb5 Rb1+ 2 a 0.8093(4) 0.5982(8) -0.0147(10) 1. 0 d
O1 O2- 2 a 0.0717(22) 0.1732(38) 0.1604(42) 1. 0 d
O2 O2- 2 a 0.2968(18) 0.1469(32) 0.1965(36) 1. 0 d
O3 O2- 2 a 0.4694(19) 0.1569(32) 0.1589(34) 1. 0 d
O4 O2- 2 a 0.6826(18) 0.1584(32) 0.1826(38) 1. 0 d
O5 O2- 2 a 0.8798(22) 0.1329(34) 0.1748(40) 1. 0 d
O6 O2- 2 a 0.0868(21) 0.1338(37) -0.2023(40) 1. 0 d
O7 O2- 2 a 0.2682(23) 0.1651(42) -0.1631(50) 1. 0 d
O8 O2- 2 a 0.4905(20) 0.1511(33) -0.1934(35) 1. 0 d
O9 O2- 2 a 0.6692(20) 0.1557(33) -0.1813(41) 1. 0 d
O10 O2- 2 a 0.8778(21) 0.1631(34) -0.1830(37) 1. 0 d
O11 O2- 2 a 0.0632(16) -0.1222(30) 0.2169(35) 1. 0 d
O12 O2- 2 a 0.2920(19) -0.1517(33) 0.1642(40) 1. 0 d
O13 O2- 2 a 0.4624(18) -0.1378(32) 0.1787(36) 1. 0 d
O14 O2- 2 a 0.6826(18) -0.1301(33) 0.2138(41) 1. 0 d
O15 O2- 2 a 0.8790(18) -0.1641(30) 0.1513(34) 1. 0 d
O16 O2- 2 a 0.0893(20) -0.1599(34) -0.1613(38) 1. 0 d
O17 O2- 2 a 0.2620(24) -0.1334(40) -0.2122(48) 1. 0 d
O18 O2- 2 a 0.4931(23) -0.1369(39) -0.1930(43) 1. 0 d
O19 O2- 2 a 0.6668(21) -0.1421(38) -0.1777(46) 1. 0 d
O20 O2- 2 a 0.8702(21) -0.1333(35) -0.2278(40) 1. 0 d
O21 O2- 2 a 0.1792(15) -0.0087(29) 0.0515(34) 1. 0 d
O22 O2- 2 a 0.3745(21) -0.0054(35) -0.0655(42) 1. 0 d
O23 O2- 2 a 0.5741(19) 0.0205(34) 0.0449(39) 1. 0 d
O24 O2- 2 a 0.7820(21) 0.0100(38) -0.0409(44) 1. 0 d
O25 O2- 2 a 0.9812(22) 0.0011(39) -0.0358(48) 1. 0 d
O26 O2- 2 a 0.1122(21) 0.3453(35) -0.0341(40) 1. 0 d
O27 O2- 2 a 0.3106(20) 0.3507(35) 0.0172(42) 1. 0 d
O28 O2- 2 a 0.5046(21) 0.3549(36) -0.0191(41) 1. 0 d
O29 O2- 2 a 0.7091(22) 0.3564(39) -0.0320(46) 1. 0 d
O30 O2- 2 a 0.9164(21) 0.3590(36) 0.0171(40) 1. 0 d
B1 B3+ 2 a 0.0961(33) 0.7940(54) 0.3499(59) 1. 0 d
B2 B3+ 2 a 0.3068(30) 0.7771(53) 0.3201(56) 1. 0 d
B3 B3+ 2 a 0.4905(30) 0.7871(51) 0.3158(57) 1. 0 d
B4 B3+ 2 a 0.7005(33) 0.7896(54) 0.3543(60) 1. 0 d
B5 B3+ 2 a 0.8921(33) 0.7767(57) 0.3013(60) 1. 0 d
B6 B3+ 2 a 0.1011(32) 0.7811(60) -0.3281(63) 1. 0 d
B7 B3+ 2 a 0.2924(30) 0.7952(54) -0.3543(60) 1. 0 d
B8 B3+ 2 a 0.5041(31) 0.7916(65) -0.3491(61) 1. 0 d
B9 B3+ 2 a 0.6892(59) 0.7810(51) -0.3075(58) 1. 0 d
B10 B3+ 2 a 0.8987(28) 0.7906(50) -0.3688(56) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Rb1+ 1.000
O2- -2.000
B3+ 3.000
|
1001005.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001005
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese d'une nouvelle famille d'oxydes doubles: A~8~^+^ B~22~^5+^
O~59~ structure du compose a thallium et niobium
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 398
_journal_page_last 402
_journal_paper_doi 10.1107/S0567740877003744
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'TL10.5 NB33 O88.5 (H2 O)1.5'
_chemical_formula_sum 'H3 Nb33 O90 Tl10.5'
_chemical_name_systematic
;
Niobium thallium oxide hydrate (33/10.5/88.5/1.5)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.51(2)
_cell_length_b 7.51(2)
_cell_length_c 43.29(4)
_cell_volume 2114.5
_refine_ls_R_factor_all 0.07
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1001005
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 9 d 0.5 0. 0.5 1. 0 d
Nb2 Nb5+ 6 c 0. 0. 0.0996(1) 1. 0 d
Nb3 Nb5+ 18 h 0.4992(2) -0.4992(2) 0.3042 1. 0 d
O1 O2- 18 h 0.5234(10) -0.5234(10) 0.3528(3) 1. 0 d
O2 O2- 18 h 0.5431(10) -0.5431(10) 0.2645(3) 1. 0 d
O3 O2- 18 h 0.2162(10) -0.2162(10) 0.3032(3) 1. 0 d
O4 O2- 18 h 0.2098(12) -0.2098(12) 0.4923(4) 1. 3 d
O5 O2- 18 h 0.2120(11) -0.2120(11) 0.7893(3) 1. 0 d
Tl1 Tl1+ 6 c 0. 0. 0.2799(1) 0.8 0 d
Tl2 Tl1+ 18 h 0.1315(12) -0.1315(12) 0.4350(4) 0.04 0 d
Tl3 Tl1+ 18 h 0.0783(15) -0.0783(15) 0.4427(4) 0.12 0 d
Tl4 Tl1+ 18 h -0.0472(15) 0.0472(15) 0.4553(4) 0.17 0 d
H1 H1+ 18 h -1. -1. -1. 0.25 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
O2- -2.000
Tl1+ 1.000
H1+ 1.000
|
1001006.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001006
loop_
_publ_author_name
'Choisnet, J'
'Groult, D'
'Raveau, B'
'Gasperin, M'
_publ_section_title
;
Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~
O~12~ et K~3~ Ta~3~ B~2~ O~12~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1841
_journal_page_last 1845
_journal_paper_doi 10.1107/S056774087700716X
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'B2 K3 Ta3 O12'
_chemical_formula_sum 'B2 K3 O12 Ta3'
_chemical_name_systematic 'Diboron tripotassium tritantalum oxide'
_space_group_IT_number 157
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 157
_symmetry_space_group_name_Hall 'P 3 -2'
_symmetry_space_group_name_H-M 'P 3 1 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 8.775(5)
_cell_length_b 8.775(5)
_cell_length_c 3.897(1)
_cell_volume 259.9
_exptl_crystal_density_meas 5.58
_cod_database_code 1001006
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
-x,y-x,z
x-y,-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1001007.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001007
loop_
_publ_author_name
'Choisnet, J'
'Groult, D'
'Raveau, B'
'Gasperin, M'
_publ_section_title
;
Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~
O~12~ et K~3~ Ta~3~ B~2~ O~12~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1841
_journal_page_last 1845
_journal_paper_doi 10.1107/S056774087700716X
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'K3 B2 NB3 O12'
_chemical_formula_sum 'B2 K3 Nb3 O12'
_chemical_name_systematic 'Tripotassium boro-niobate *'
_space_group_IT_number 157
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 157
_symmetry_space_group_name_Hall 'P 3 -2'
_symmetry_space_group_name_H-M 'P 3 1 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 8.753(5)
_cell_length_b 8.753(5)
_cell_length_c 3.966(1)
_cell_volume 263.1
_exptl_crystal_density_meas 3.85
_refine_ls_R_factor_all 0.08
_cod_database_code 1001007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
-x,y-x,z
x-y,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 3 c 0.5964(9) 0. 0.4989(22) 1. 0 d
Nb1 Nb5+ 3 c 0.2463(3) 0. 0. 1. 0 d
O1 O2- 3 c 0.8179(35) 0. -0.0076(75) 1. 0 d
O2 O2- 3 c 0.2606(29) 0. 0.4930(121) 1. 0 d
O3 O2- 6 d 0.5030(28) 0.1854(20) -0.0169(57) 1. 0 d
B1 B3+ 2 b 0.3333 0.6667 -0.0188(134) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Nb5+ 5.000
O2- -2.000
B3+ 3.000
|
1001008.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001008
loop_
_publ_author_name
'Choisnet, J'
'Groult, D'
'Raveau, B'
'Gasperin, M'
_publ_section_title
;
Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~
O~12~ et K~3~ Ta~3~ B~2~ O~12~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1841
_journal_page_last 1845
_journal_paper_doi 10.1107/S056774087700716X
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'B2 K3 Nb3 O12'
_chemical_formula_sum 'B2 K3 Nb3 O12'
_chemical_name_systematic 'Tripotassium boro-niobate *'
_space_group_IT_number 157
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 157
_symmetry_space_group_name_Hall 'P 3 -2'
_symmetry_space_group_name_H-M 'P 3 1 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 16
_cell_length_a 34.01
_cell_length_b 34.01
_cell_length_c 3.966(1)
_cell_volume 3972.8
_exptl_crystal_density_meas 3.85
_refine_ls_R_factor_all 0.12
_cod_database_code 1001008
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
-x,y-x,z
x-y,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 3 c 0.1489(3) 0. 0.4596(21) 1. 0 d
K2 K1+ 3 c 0.3983(3) 0. 0.4585(20) 1. 0 d
K3 K1+ 3 c 0.6490(3) 0. 0.4493(22) 1. 0 d
K4 K1+ 3 c 0.8996(3) 0. 0.4687(23) 1. 0 d
K5 K1+ 6 d 0.1482(2) 0.2480(2) 0.4583(16) 1. 0 d
K6 K1+ 6 d 0.1492(2) 0.5000(2) 0.4641(17) 1. 0 d
K7 K1+ 6 d 0.1502(2) 0.7523(2) 0.4543(15) 1. 0 d
K8 K1+ 6 d 0.1013(2) 0.3500(2) 0.4523(16) 1. 0 d
K9 K1+ 6 d 0.1003(2) 0.6009(2) 0.4583(16) 1. 0 d
K10 K1+ 6 d 0.3523(2) 0.6007(2) 0.4723(16) 1. 0 d
Nb1 Nb5+ 3 c 0.0617(1) 0. 0. 1. 0 d
Nb2 Nb5+ 3 c 0.3110(1) 0. -0.0738(9) 1. 0 d
Nb3 Nb5+ 3 c 0.5612(1) 0. -0.0664(11) 1. 0 d
Nb4 Nb5+ 3 c 0.8126(1) 0. -0.0140(11) 1. 0 d
Nb5 Nb5+ 6 d 0.0609(1) 0.2498(1) -0.0648(9) 1. 0 d
Nb6 Nb5+ 6 d 0.0611(1) 0.4990(1) -0.0277(9) 1. 0 d
Nb7 Nb5+ 6 d 0.0622(1) 0.7508(1) -0.0733(8) 1. 0 d
Nb8 Nb5+ 6 d 0.1873(1) 0.4381(1) -0.0676(8) 1. 0 d
Nb9 Nb5+ 6 d 0.1888(1) 0.6883(1) -0.0204(10) 1. 0 d
Nb10 Nb5+ 6 d 0.4389(1) 0.6888(1) 0.0071(9) 1. 0 d
O1 O2- 3 c 0.2053(7) 0. -0.0004(54) 1. 0 d
O2 O2- 3 c 0.4537(7) 0. -0.0409(58) 1. 0 d
O3 O2- 3 c 0.7067(7) 0. -0.0904(59) 1. 0 d
O4 O2- 3 c 0.9546(8) 0. -0.0630(62) 1. 0 d
O5 O2- 6 d 0.2032(6) 0.2468(6) 0.0021(41) 1. 0 d
O6 O2- 6 d 0.2056(7) 0.4999(7) -0.0313(50) 1. 0 d
O7 O2- 6 d 0.2039(6) 0.7501(7) -0.0425(41) 1. 0 d
O8 O2- 6 d 0.0457(8) 0.2935(8) -0.0372(56) 1. 0 d
O9 O2- 6 d 0.0461(8) 0.5471(8) -0.0489(55) 1. 0 d
O10 O2- 6 d 0.2961(6) 0.5458(6) -0.0668(40) 1. 0 d
O11 O2- 3 c 0.0606(7) 0. 0.4316(54) 1. 0 d
O12 O2- 3 c 0.3100(8) 0. 0.4544(82) 1. 0 d
O13 O2- 3 c 0.5673(7) 0. 0.4816(62) 1. 0 d
O14 O2- 3 c 0.8166(7) 0. 0.4672(53) 1. 0 d
O15 O2- 6 d 0.0610(6) 0.2439(6) 0.4667(42) 1. 0 d
O16 O2- 6 d 0.0644(7) 0.4970(8) 0.4528(48) 1. 0 d
O17 O2- 6 d 0.0644(7) 0.7541(8) 0.4809(71) 1. 0 d
O18 O2- 6 d 0.1848(5) 0.4305(6) 0.4519(41) 1. 0 d
O19 O2- 6 d 0.1839(8) 0.6827(7) 0.4512(54) 1. 0 d
O20 O2- 6 d 0.4341(9) 0.6811(10) 0.4512(56) 1. 0 d
O21 O2- 6 d 0.1255(7) 0.0465(7) -0.0867(50) 1. 0 d
O22 O2- 6 d 0.1255(6) 0.2960(6) -0.0151(42) 1. 0 d
O23 O2- 6 d 0.1251(7) 0.5465(7) -0.0364(45) 1. 0 d
O24 O2- 6 d 0.1256(9) 0.7934(9) -0.0691(61) 1. 0 d
O25 O2- 6 d 0.3771(8) 0.0489(8) -0.0044(53) 1. 0 d
O26 O2- 6 d 0.3771(8) 0.2968(8) 0.0015(52) 1. 0 d
O27 O2- 6 d 0.3751(7) 0.5475(7) -0.0540(47) 1. 0 d
O28 O2- 6 d 0.376(1) 0.7952(10) -0.0674(67) 1. 0 d
O29 O2- 6 d 0.6277(7) 0.0473(7) -0.0204(46) 1. 0 d
O30 O2- 6 d 0.6254(9) 0.2963(9) -0.0015(56) 1. 0 d
O31 O2- 6 d 0.6244(9) 0.5461(9) -0.0191(61) 1. 0 d
O32 O2- 6 d 0.6262(7) 0.7974(7) -0.0847(47) 1. 0 d
O33 O2- 6 d 0.8771(7) 0.0470(7) -0.0385(47) 1. 0 d
O34 O2- 6 d 0.8763(7) 0.2959(7) -0.0374(46) 1. 0 d
O35 O2- 6 d 0.8750(7) 0.5466(7) -0.0568(45) 1. 0 d
O36 O2- 6 d 0.2015(8) 0.0784(8) -0.0725(55) 1. 0 d
B1 B3+ 2 b 0.3333 0.6667 -0.0142(155) 1. 0 d
B2 B3+ 6 d 0.0831(10) 0.1673(10) -0.0496(70) 1. 0 d
B3 B3+ 6 d 0.0821(9) 0.4166(9) -0.0269(63) 1. 0 d
B4 B3+ 6 d 0.1678(9) 0.3359(9) -0.0386(58) 1. 0 d
B5 B3+ 6 d 0.1674(8) 0.5845(8) -0.0540(54) 1. 0 d
B6 B3+ 6 d 0.0822(11) 0.6654(11) -0.0115(71) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Nb5+ 5.000
O2- -2.000
B3+ 3.000
|
1001009.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001009
loop_
_publ_author_name
'Labbe, P'
'Frey, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Structure cristalline de la phase ferroelectrique du niobate de plomb
Pb Nb~2~ O~6~ . Deplacements des atomes metalliques et interpretation
de la surstructure
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2201
_journal_page_last 2212
_journal_paper_doi 10.1107/S0567740877008012
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'PB NB2 O6'
_chemical_formula_sum 'Nb2 O6 Pb'
_chemical_name_systematic 'Lead diniobium oxide'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'B -2 -2b'
_symmetry_space_group_name_H-M 'B b 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 40
_cell_length_a 35.292(5)
_cell_length_b 17.943(5)
_cell_length_c 7.746(1)
_cell_volume 4905.1
_refine_ls_R_factor_all 0.062
_cod_database_code 1001009
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
-x,1/2+y,-z
-x,1/2+y,z
1/2+x,y,1/2+z
1/2+x,y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 8 b 0.1249(3) 0.4997 0.25 1. 0 d
Nb2 Nb5+ 8 b 0.1252(4) -0.0005(5) 0.25 1. 0 d
Nb3 Nb5+ 8 b 0.0353(2) 0.6100(6) 0.25 1. 0 d
Nb4 Nb5+ 8 b 0.2149(2) 0.6106(6) 0.25 1. 0 d
Nb5 Nb5+ 8 b 0.0338(2) 0.3940(5) 0.25 1. 0 d
Nb6 Nb5+ 8 b 0.2160(2) 0.3949(6) 0.25 1. 0 d
Nb7 Nb5+ 8 b 0.0716(2) 0.1792(5) 0.25 1. 0 d
Nb8 Nb5+ 8 b 0.1778(3) 0.1865(8) 0.25 1. 0 d
Nb9 Nb5+ 8 b 0.0698(2) 0.8219(6) 0.25 1. 0 d
Nb10 Nb5+ 8 b 0.1804(2) 0.8212(6) 0.25 1. 0 d
Pb1 Pb2+ 4 a 0.0385(2) 0.0235(4) 0. 1. 0 d
Pb2 Pb2+ 4 a 0.0395(2) 0.0297(4) 0.5 1. 0 d
Pb3 Pb2+ 4 a 0.2095(2) 0.0335(4) 0. 1. 0 d
Pb4 Pb2+ 4 a 0.2128(2) 0.0182(4) 0.5 1. 0 d
Pb5 Pb2+ 4 a 0.1274(2) 0.6999(3) 0. 1. 0 d
Pb6 Pb2+ 4 a 0.1303(2) 0.6902(4) 0.5 1. 0 d
Pb7 Pb2+ 4 a 0.1301(2) 0.3449(4) 0.5 1. 0 d
Pb8 Pb2+ 4 a 0.1173(2) 0.3438(4) 0. 1. 0 d
Pb9 Pb2+ 4 a 0.0017(4) 0.2482(7) 0. 0.5 0 d
Pb10 Pb2+ 4 a 0.2477(3) 0.2486(7) 0. 0.5 0 d
Pb11 Pb2+ 4 a 0.0010(3) 0.2497(7) 0.5 0.5 0 d
Pb12 Pb2+ 4 a 0.2481(3) 0.2489(7) 0.5 0.5 0 d
O1 O2- 4 a 0.1128(25) 0.4837(51) 0. 1. 0 d
O2 O2- 4 a 0.3672(24) -0.0095(50) 0. 1. 0 d
O3 O2- 4 a 0.1421(25) -0.0071(57) 0. 1. 0 d
O4 O2- 4 a 0.3870(24) 0.4945(54) 0. 1. 0 d
O5 O2- 4 a 0.4607(25) 0.1001(59) 0.5 1. 0 d
O6 O2- 4 a 0.4751(25) 0.1039(55) 0. 1. 0 d
O7 O2- 4 a 0.2762(25) 0.0964(55) 0.5 1. 0 d
O8 O2- 4 a 0.2912(25) 0.1121(57) 0. 1. 0 d
O9 O2- 4 a 0.0410(24) 0.3837(58) 0. 1. 0 d
O10 O2- 4 a 0.0288(25) 0.4062(59) 0.5 1. 0 d
O11 O2- 4 a 0.2264(25) 0.3851(59) 0. 1. 0 d
O12 O2- 4 a 0.2038(24) 0.3734(57) 0.5 1. 0 d
O13 O2- 4 a 0.0736(25) 0.2064(56) 0. 1. 0 d
O14 O2- 4 a 0.0660(25) 0.1515(56) 0.5 1. 0 d
O15 O2- 4 a 0.1749(25) 0.1677(56) 0. 1. 0 d
O16 O2- 4 a 0.1854(25) 0.1777(60) 0.5 1. 0 d
O17 O2- 4 a 0.4276(26) 0.2978(56) 0.5 1. 0 d
O18 O2- 4 a 0.4269(24) 0.3122(56) 0. 1. 0 d
O19 O2- 4 a 0.3304(25) 0.3135(55) 0.5 1. 0 d
O20 O2- 4 a 0.3193(26) 0.2863(53) 0. 1. 0 d
O21 O2- 8 b 0.4113(19) 0.0708(41) 0.2174(95) 1. 0 d
O22 O2- 8 b 0.3389(19) 0.0753(42) 0.2707(93) 1. 0 d
O23 O2- 8 b 0.4463(16) 0.2128(42) 0.2089(96) 1. 0 d
O24 O2- 8 b 0.3042(17) 0.2129(43) 0.2740(99) 1. 0 d
O25 O2- 8 b 0.0139(17) 0.4963(42) 0.2193(90) 1. 0 d
O26 O2- 8 b 0.2347(17) 0.4911(42) 0.2690(87) 1. 0 d
O27 O2- 8 b 0.0172(19) 0.1299(42) 0.2336(99) 1. 0 d
O28 O2- 8 b 0.2318(18) 0.1403(38) 0.2055(97) 1. 0 d
O29 O2- 8 b 0.0856(19) 0.0702(41) 0.2312(94) 1. 0 d
O30 O2- 8 b 0.1619(18) 0.0726(39) 0.2848(95) 1. 0 d
O31 O2- 8 b 0.1268(17) 0.2127(35) 0.2805(91) 1. 0 d
O32 O2- 8 b 0.377(2) 0.2742(33) 0.2426(97) 1. 0 d
O33 O2- 8 b 0.4110(19) 0.4187(41) 0.2839(95) 1. 0 d
O34 O2- 8 b 0.3401(18) 0.4255(39) 0.2050(99) 1. 0 d
O35 O2- 8 b 0.4836(17) 0.3492(42) 0.2739(86) 1. 0 d
O36 O2- 8 b 0.2703(17) 0.3430(41) 0.2745(86) 1. 0 d
O37 O2- 8 b 0.0509(18) 0.2695(41) 0.2979(99) 1. 0 d
O38 O2- 8 b 0.2000(19) 0.2816(40) 0.2504(99) 1. 0 d
O39 O2- 8 b 0.0851(18) 0.4048(41) 0.2808(91) 1. 0 d
O40 O2- 8 b 0.1612(18) 0.4113(40) 0.2207(97) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Pb2+ 2.000
O2- -2.000
|
1001010.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001010
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Un niobate de thallium de type 'bronze hexagonal' excedentaire en
cations
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2306
_journal_page_last 2308
_journal_paper_doi 10.1107/S0567740877008309
_journal_volume 33
_journal_year 1977
_chemical_formula_analytical 'NB3.175 TL O8.25 F.375'
_chemical_formula_structural 'NB3.09 TL O8.22'
_chemical_formula_sum 'Nb3.09 O8.22 Tl'
_chemical_name_systematic 'NIOBIUM THALLIUM OXIDE (3.1/1/8.2)'
_space_group_IT_number 20
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 20
_symmetry_space_group_name_Hall 'C 2c 2'
_symmetry_space_group_name_H-M 'C 2 2 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.551(4)
_cell_length_b 13.005(6)
_cell_length_c 7.734(4)
_cell_volume 759.5
_refine_ls_R_factor_all 0.069
_cod_database_code 1001010
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 8 c 0.0666(10) 0.0054(8) 0.2625(19) 0.16 0 d
Tl2 Tl1+ 8 c 0.0280(9) -0.0257(3) 0.2599(15) 0.24 0 d
Tl3 Tl1+ 8 c 0.0303(25) 0.0340(8) 0.2233(19) 0.1 0 d
Nb1 Nb5+ 4 a 0.5034(9) 0. 0. 1. 0 d
Nb2 Nb5+ 8 c 0.2497(9) 0.2481(2) 0.0009(6) 1. 0 d
Nb3 Nb5+ 4 b 0. 0.3428(10) 0.25 0.09 0 d
O1 O2- 4 b 0. 0.5315(12) 0.25 0.406 0 d
O2 O2- 8 c 0.7936(18) 0.2200(7) 0.2518(31) 0.908 0 d
O3 O2- 8 c 0.4976(26) 0.2845(6) 0.0526(13) 1. 0 d
O4 O2- 8 c 0.1802(27) 0.3952(11) 0.0341(31) 1. 0 d
O5 O2- 8 c 0.1888(26) 0.3951(12) 0.4545(29) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Nb5+ 5.000
O2- -2.000
|
1001011.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001011
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
_publ_section_title
;
Le dichlorure et le dibromure de calcium hexahydrates
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2938
_journal_page_last 2940
_journal_paper_doi 10.1107/S0567740877009881
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'CA BR2 (H2 O)6'
_chemical_formula_sum 'Br2 Ca H12 O6'
_chemical_name_systematic 'CALCIUM BROMIDE HEXAHYDRATE'
_space_group_IT_number 150
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 150
_symmetry_space_group_name_Hall 'P 3 2"'
_symmetry_space_group_name_H-M 'P 3 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 8.164(5)
_cell_length_b 8.164(5)
_cell_length_c 4.016(5)
_cell_volume 231.8
_exptl_crystal_density_meas 2.21
_refine_ls_R_factor_all 0.059
_cod_original_formula_sum 'H12 Br2 Ca O6'
_cod_database_code 1001011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
Br1 Br1- 2 d 0.3333 -0.3333 0.4435(2) 1. 0 d
O1 O2- 3 f -0.2065(9) 0. 0.5 1. 0 d
O2 O2- 3 e 0.3021(9) 0. 0. 1. 0 d
H1 H1+ 6 g -0.2192 0.1131 0.4925 1. 0 d
H2 H1+ 6 g 0.4233 0.1039 -0.0791 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Br1- -1.000
O2- -2.000
H1+ 1.000
|
1001012.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001012
loop_
_publ_author_name
'Leclaire, A.'
'Monier, J.-C.'
_publ_section_title
;
Transformation orientee de l'hydrate (H~2~O)~2~ \b en hydrate
(H~2~O)~2~ \a du nitrate de calcium. Interpretation structurale
des formes cristallines des deux hydrates
;
_journal_coden_ASTM ACACBN
_journal_issue 5
_journal_name_full
;
Acta Crystallographica, Section A: Crystal Physics, Diffraction, Theoretical
and General Crystallography
;
_journal_page_first 717
_journal_page_last 722
_journal_paper_doi 10.1107/S0567739477001843
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'CA (N O3)2 (H2 O)2'
_chemical_formula_sum 'Ca H4 N2 O8'
_chemical_name_systematic 'calcium nitrate dihydrate'
_cod_original_formula_sum 'H4 Ca N2 O8'
_cod_database_code 1001012
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1001013.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001013
loop_
_publ_author_name
'Desgardin, G'
'Robert, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Une nouvelle famille structurale: les titanoniobates et
titanotantalates A~2~ Nb~6~ Ti O~18~ et A~2~ Ta~6~ Ti
O~18~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 101
_journal_page_last 111
_journal_paper_doi 10.1016/0022-4596(77)90026-3
_journal_volume 22
_journal_year 1977
_chemical_formula_structural 'RB2 NB6 TI O18'
_chemical_formula_sum 'Nb6 O18 Rb2 Ti'
_chemical_name_systematic 'Niobium rubidium titanium oxide (6/2/1/18)'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.529(4)
_cell_length_b 7.529(4)
_cell_length_c 8.194(8)
_cell_volume 402.3
_exptl_crystal_density_meas 4.38(5)
_refine_ls_R_factor_all 0.069
_cod_database_code 1001013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 d 0.3333 0.6667 0.665(2) 1. 0 d
Nb1 Nb5+ 1 b 0. 0. 0.5 0.857 0 d
Ti1 Ti4+ 1 b 0. 0. 0.5 0.143 0 d
Nb2 Nb5+ 6 i 0.1696(5) -0.1696(5) 0.1468(3) 0.857 0 d
Ti2 Ti4+ 6 i 0.1696(5) -0.1696(5) 0.1468(3) 0.143 0 d
O1 O2- 6 i 0.447(2) -0.447(2) 0.155(4) 1. 0 d
O2 O2- 6 i 0.854(2) -0.854(2) 0.128(3) 1. 0 d
O3 O2- 6 i 0.124(2) -0.124(2) 0.358(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001014.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001014
loop_
_publ_author_name
'Desgardin, G'
'Robert, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Une nouvelle famille structurale: les titanoniobates et
titanotantalates A~2~ Nb~6~ Ti O~18~ et A~2~ Ta~6~ Ti
O~18~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 101
_journal_page_last 111
_journal_paper_doi 10.1016/0022-4596(77)90026-3
_journal_volume 22
_journal_year 1977
_chemical_formula_structural 'RB2 TA6 TI O18'
_chemical_formula_sum 'O18 Rb2 Ta6 Ti'
_chemical_name_systematic 'Rubidium tantalum titanium oxide (2/6/1/18)'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.512(4)
_cell_length_b 7.512(4)
_cell_length_c 8.231(8)
_cell_volume 402.2
_exptl_crystal_density_meas 6.62(5)
_refine_ls_R_factor_all 0.079
_cod_database_code 1001014
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 d 0.3333 0.6667 0.650(2) 1. 0 d
Ta1 Ta5+ 1 b 0. 0. 0.5 0.857 0 d
Ti1 Ti4+ 1 b 0. 0. 0.5 0.143 0 d
Ta2 Ta5+ 6 i 0.1702(3) -0.1702(3) 0.1481(5) 0.857 0 d
Ti2 Ti4+ 6 i 0.1702(3) -0.1702(3) 0.1481(5) 0.143 0 d
O1 O2- 6 i 0.447(2) -0.447(2) 0.167(4) 1. 0 d
O2 O2- 6 i 0.860(2) -0.860(2) 0.110(4) 1. 0 d
O3 O2- 6 i 0.130(2) -0.130(2) 0.353(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ta5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001015.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001015
loop_
_publ_author_name
'Desgardin, G'
'Robert, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Une nouvelle famille structurale: les titanoniobates et
titanotantalates A~2~ Nb~6~ Ti O~18~ et A~2~ Ta~6~ Ti
O~18~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 101
_journal_page_last 111
_journal_paper_doi 10.1016/0022-4596(77)90026-3
_journal_volume 22
_journal_year 1977
_chemical_formula_structural 'CS2 NB6 TI O18'
_chemical_formula_sum 'Cs2 Nb6 O18 Ti'
_chemical_name_systematic 'Caesium niobium titanium oxide (2/6/1/18)'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.533(4)
_cell_length_b 7.533(4)
_cell_length_c 8.189(8)
_cell_volume 402.4
_exptl_crystal_density_meas 4.78(5)
_refine_ls_R_factor_all 0.063
_cod_database_code 1001015
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 2 d 0.3333 0.6667 0.632(2) 1. 0 d
Nb1 Nb5+ 1 b 0. 0. 0.5 0.857 0 d
Ti1 Ti4+ 1 b 0. 0. 0.5 0.143 0 d
Nb2 Nb5+ 6 i 0.1700(4) -0.1700(4) 0.1457(6) 0.857 0 d
Ti2 Ti4+ 6 i 0.1700(4) -0.1700(4) 0.1457(6) 0.143 0 d
O1 O2- 6 i 0.447(1) -0.447(1) 0.160(4) 1. 0 d
O2 O2- 6 i 0.861(2) -0.861(2) 0.110(3) 1. 0 d
O3 O2- 6 i 0.120(1) -0.120(1) 0.370(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001016.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001016
loop_
_publ_author_name
'Desgardin, G'
'Robert, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Une nouvelle famille structurale: les titanoniobates et
titanotantalates A~2~ Nb~6~ Ti O~18~ et A~2~ Ta~6~ Ti
O~18~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 101
_journal_page_last 111
_journal_paper_doi 10.1016/0022-4596(77)90026-3
_journal_volume 22
_journal_year 1977
_chemical_formula_structural 'CS2 TA6 TI O18'
_chemical_formula_sum 'Cs2 O18 Ta6 Ti'
_chemical_name_systematic 'Caesium tantalum titanium oxide (2/6/1/18)'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.513(4)
_cell_length_b 7.513(4)
_cell_length_c 8.227(8)
_cell_volume 402.2
_exptl_crystal_density_meas 6.93(5)
_refine_ls_R_factor_all 0.065
_cod_database_code 1001016
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 2 d 0.3333 0.6667 0.628(2) 1. 0 d
Ta1 Ta5+ 1 b 0. 0. 0.5 0.857 0 d
Ti1 Ti4+ 1 b 0. 0. 0.5 0.143 0 d
Ta2 Ta5+ 6 i 0.1683(4) -0.1683(4) 0.1503(6) 0.857 0 d
Ti2 Ti4+ 6 i 0.1683(4) -0.1683(4) 0.1503(6) 0.143 0 d
O1 O2- 6 i 0.447(2) -0.447(2) 0.157(4) 1. 0 d
O2 O2- 6 i 0.861(2) -0.861(2) 0.115(4) 1. 0 d
O3 O2- 6 i 0.130(2) -0.130(2) 0.359(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ta5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001017.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001017
loop_
_publ_author_name
'Michel, C'
'Guyomarch, A'
'Raveau, B'
_publ_section_title
;
Nouveaux echangeurs cationiques avec une structure a tunnels
entrecroises: les oxides A~12~ M~33~ O~90~ et A~12~ M~33~ O~90~
(H~2~ O)~12~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 393
_journal_page_last 403
_journal_paper_doi 10.1016/0022-4596(77)90016-0
_journal_volume 22
_journal_year 1977
_chemical_formula_structural 'RB12 NB30 W3 O90'
_chemical_formula_sum 'Nb30 O90 Rb12 W3'
_chemical_name_systematic
;
Rubidium niobium tungsten oxide (12/30/3/90)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.486(2)
_cell_length_b 7.486(2)
_cell_length_c 43.10(1)
_cell_volume 2091.7
_exptl_crystal_density_meas 4.57
_refine_ls_R_factor_all 0.09
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1001017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 6 c 0. 0. 0.2659(10) 1. 0 d
Rb2 Rb1+ 6 c 0. 0. 0.4538(9) 1. 0 d
Nb1 Nb5+ 9 d 0.5 0. 0.5 0.909 0 d
W1 W6+ 9 d 0.5 0. 0.5 0.091 0 d
Nb2 Nb5+ 6 c 0. 0. 0.0998(3) 0.909 0 d
W2 W6+ 6 c 0. 0. 0.0998(3) 0.091 0 d
Nb3 Nb5+ 18 h 0.4994(9) -0.4994(9) 0.3033(13) 0.909 0 d
W3 W6+ 18 h 0.4994(9) -0.4994(9) 0.3033(13) 0.091 0 d
O1 O2- 18 h 0.5234(10) -0.5234(10) 0.3528(3) 1. 0 d
O2 O2- 18 h 0.5431(10) -0.5431(10) 0.2645(3) 1. 0 d
O3 O2- 18 h 0.2162(10) -0.2162(10) 0.3032(3) 1. 0 d
O4 O2- 18 h 0.2098(12) -0.2098(12) 0.4923(4) 1. 0 d
O5 O2- 18 h 0.2120(11) -0.2120(11) 0.7893(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Nb5+ 5.000
W6+ 6.000
O2- -2.000
|
1001018.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 18:56:57 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001018
loop_
_publ_author_name
'Leclaire, A.'
'Borel, M. M.'
_publ_section_title
;
La forme \b du dichlorure de calcium t\'etrahydrat\'e
;
_journal_coden_ASTM ACBCAR
_journal_issue 3
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and
Crystal Chemistry
;
_journal_page_first 900
_journal_page_last 902
_journal_paper_doi 10.1107/S0567740878004288
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'CA CL2 (H2 O)4'
_chemical_formula_sum 'Ca Cl2 H8 O4'
_chemical_name_systematic 'Calcium chloride tetrahydrate - \b'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 114.68(4)
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 8.923(5)
_cell_length_b 10.221(4)
_cell_length_c 12.787(6)
_cell_volume 1059.7
_refine_ls_R_factor_all 0.068
_cod_original_formula_sum 'H8 Ca Cl2 O4'
_cod_database_code 1001018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 a 0. 0. 0. 1. 0 d
Ca2 Ca2+ 4 e -0.25823(8) 0.04678(6) 0.36331(5) 1. 0 d
Cl1 Cl1- 4 e 0.17335(10) 0.00358(9) 0.23318(7) 1. 0 d
Cl2 Cl1- 4 e 0.24353(10) 0.14100(8) -0.02716(7) 1. 0 d
Cl3 Cl1- 4 e -0.1577(1) 0.22657(7) 0.00901(6) 1. 0 d
O1 O2- 4 e -0.15451(30) -0.13888(27) 0.30165(21) 1. 0 d
O2 O2- 4 e -0.45683(35) -0.02929(31) 0.16590(27) 1. 0 d
O3 O2- 4 e -0.44719(36) -0.08630(35) 0.40912(32) 1. 0 d
O4 O2- 4 e -0.20150(43) 0.19396(31) 0.24069(24) 1. 0 d
O5 O2- 4 e -0.50183(37) 0.18094(29) 0.31412(34) 1. 0 d
O6 O2- 4 e -0.08970(31) -0.06608(23) 0.55297(21) 1. 0 d
H1 H1+ 4 e -0.1648 -0.1593 0.2241 1. 0 d
H2 H1+ 4 e -0.0566 -0.182 0.3585 1. 0 d
H3 H1+ 4 e -0.5499 0.0225 0.1131 1. 0 d
H4 H1+ 4 e -0.384 -0.0507 0.1285 1. 0 d
H5 H1+ 4 e -0.5622 -0.0625 0.388 1. 0 d
H6 H1+ 4 e -0.4275 -0.1753 0.4405 1. 0 d
H7 H1+ 4 e -0.1924 0.171 0.1692 1. 0 d
H8 H1+ 4 e -0.1908 0.2889 0.2519 1. 0 d
H9 H1+ 4 e -0.6134 0.1469 0.2912 1. 0 d
H10 H1+ 4 e -0.5049 0.2768 0.3129 1. 0 d
H11 H1+ 4 e -0.1128 -0.0389 0.6182 1. 0 d
H12 H1+ 4 e -0.1127 -0.1597 0.5388 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1001019.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001019
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
_publ_section_title
;
Identification et structure du chlorure nitrate de calcium dihydrate
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 902
_journal_page_last 904
_journal_paper_doi 10.1107/S056774087800429X
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'CA CL N O3 (H2 O)2'
_chemical_formula_sum 'Ca Cl H4 N O5'
_chemical_name_systematic 'Calcium chloride nitrate dihydrate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.052(4)
_cell_length_b 6.676(5)
_cell_length_c 19.797(6)
_cell_volume 1196.4
_exptl_crystal_density_meas 1.91
_refine_ls_R_factor_all 0.027
_cod_original_formula_sum 'H4 Ca Cl N O5'
_cod_database_code 1001019
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 8 c -0.44610(3) 0.45016(5) 0.15445(2) 1. 0 d
Cl1 Cl1- 8 c -0.54426(6) 0.77308(7) 0.08206(3) 1. 0 d
O1 O2- 8 c -0.47087(14) 0.17955(24) 0.24714(8) 1. 0 d
O2 O2- 8 c -0.29772(18) -0.02586(25) 0.27703(9) 1. 0 d
O3 O2- 8 c -0.27803(15) 0.14700(25) 0.18346(7) 1. 0 d
N1 N5+ 8 c -0.34741(17) 0.09732(24) 0.23653(8) 1. 0 d
O4 O2- 8 c -0.60756(19) 0.23829(28) 0.09759(11) 1. 0 d
O5 O2- 8 c -0.30172(19) 0.39700(34) 0.05623(9) 1. 0 d
H1 H1+ 8 c -0.7001(51) 0.2556(71) 0.0980(27) 1. 0 d
H2 H1+ 8 c -0.5875(63) 0.1203(93) 0.0890(27) 1. 0 d
H3 H1+ 8 c -0.2124(75) 0.3519(95) 0.0543(29) 1. 0 d
H4 H1+ 8 c -0.3497(61) 0.3727(84) 0.0199(28) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cl1- -1.000
O2- -2.000
N5+ 5.000
H1+ 1.000
|
1001020.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001020
loop_
_publ_author_name
'Labbe, P H'
'Goreaud, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Etude comparative des structures M~x~ WO~3~ de type bronze hexagonal.
I. Analyse structurale des bronzes de composition M~0.30~ W O~3~ .
Stereochimie des elements M=Rb, Tl et In
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1433
_journal_page_last 1438
_journal_paper_doi 10.1107/S0567740878005841
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'RB0.28 W O3'
_chemical_formula_sum 'O3 Rb0.28 W'
_chemical_name_systematic 'Rubidium tungsten oxide (.3/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3875(11)
_cell_length_b 7.3875(11)
_cell_length_c 7.5589(12)
_cell_volume 357.3
_refine_ls_R_factor_all 0.047
_cod_original_formula_sum 'O3 Rb.28 W'
_cod_database_code 1001020
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.48053(7) 0.25 1. 0 d
O1 O2- 12 j 0.2149(20) 0.4224(17) 0.25 1. 0 d
O2 O2- 12 k 0. 0.4769(22) 0.0009(25) 0.5 0 d
Rb1 Rb1+ 2 b 0. 0. 0. 0.85(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.720
O2- -2.000
Rb1+ 1.000
|
1001021.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001021
loop_
_publ_author_name
'Labbe, P H'
'Goreaud, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Etude comparative des structures M~x~ WO~3~ de type bronze hexagonal.
I. Analyse structurale des bronzes de composition M~0.30~ W O~3~ .
Stereochimie des elements M=Rb, Tl et In
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1433
_journal_page_last 1438
_journal_paper_doi 10.1107/S0567740878005841
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'TL0.30 W O3'
_chemical_formula_sum 'O3 Tl0.3 W'
_chemical_name_systematic 'Thallium tungsten oxide (0.3/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3810(18)
_cell_length_b 7.3810(18)
_cell_length_c 7.5091(11)
_cell_volume 354.3
_refine_ls_R_factor_all 0.043
_cod_original_formula_sum 'O3 Tl.3 W'
_cod_database_code 1001021
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.47744(11) 0.25 1. 0 d
O1 O2- 12 j 0.2118(27) 0.4200(22) 0.25 1. 0 d
O2 O2- 12 k 0. 0.4635(29) -0.0020(34) 0.5 0 d
Tl1 Tl1+ 4 e 0. 0. 0.0307(20) 0.45(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.700
O2- -2.000
Tl1+ 1.000
|
1001022.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001022
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title 'Dititanate de lanthane'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2129
_journal_page_last 2130
_journal_paper_doi 10.1107/S0567740875007005
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'LA2 TI2 O7'
_chemical_formula_sum 'La2 O7 Ti2'
_chemical_name_systematic 'DILANTHANUM DITITANIUM OXIDE'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2c'
_symmetry_space_group_name_H-M 'P 1 1 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 98.60(2)
_cell_formula_units_Z 4
_cell_length_a 7.800(3)
_cell_length_b 13.011(4)
_cell_length_c 5.546(2)
_cell_volume 556.5
_refine_ls_R_factor_all 0.075
_cod_database_code 1001022
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 2 a 0.2789(3) 0.1138(2) 0.25 1. 0 d
La2 La3+ 2 a 0.7741(3) 0.0993(2) 0.2543(6) 1. 0 d
La3 La3+ 2 a 0.3502(3) 0.3909(2) 0.8026(6) 1. 0 d
La4 La3+ 2 a 0.8525(3) 0.4164(2) 0.8413(6) 1. 0 d
Ti1 Ti4+ 2 a 0.0320(9) 0.1191(5) 0.7630(16) 1. 0 d
Ti2 Ti4+ 2 a 0.5271(9) 0.1200(5) 0.7598(16) 1. 0 d
Ti3 Ti4+ 2 a 0.0780(9) 0.3228(5) 0.2946(15) 1. 0 d
Ti4 Ti4+ 2 a 0.5833(9) 0.3263(5) 0.2975(15) 1. 0 d
O1 O2- 2 a 0.776(3) 0.109(2) 0.799(5) 1. 0 d
O2 O2- 2 a 0.275(4) 0.090(2) 0.698(5) 1. 0 d
O3 O2- 2 a 0.030(3) 0.016(2) 0.024(6) 1. 0 d
O4 O2- 2 a 0.479(3) 0.020(2) 0.026(5) 1. 0 d
O5 O2- 2 a 0.098(3) 0.226(2) 0.969(6) 1. 0 d
O6 O2- 2 a 0.517(3) 0.229(2) 0.963(5) 1. 0 d
O7 O2- 2 a 0.033(3) 0.187(2) 0.460(5) 1. 0 d
O8 O2- 2 a 0.559(3) 0.189(2) 0.455(5) 1. 0 d
O9 O2- 2 a 0.089(4) 0.409(2) 0.554(3) 1. 0 d
O10 O2- 2 a 0.613(4) 0.398(2) 0.569(6) 1. 0 d
O11 O2- 2 a 0.121(3) 0.432(2) 0.078(5) 1. 0 d
O12 O2- 2 a 0.599(3) 0.440(2) 0.089(5) 1. 0 d
O13 O2- 2 a 0.327(3) 0.312(1) 0.323(4) 1. 0 d
O14 O2- 2 a 0.825(3) 0.300(2) 0.221(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ti4+ 4.000
O2- -2.000
|
1001023.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001023
loop_
_publ_author_name
'Leclaire, A.'
_publ_section_title
;
Identification d'un nouvel hydrate du nitrate de calcium
Ca(NO~3~)~2~.2H~2~O \b
;
_journal_coden_ASTM ACBCAR
_journal_issue 3
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and
Crystal Chemistry
;
_journal_page_first 605
_journal_page_last 607
_journal_paper_doi 10.1107/S0567740874003384
_journal_volume 30
_journal_year 1974
_chemical_formula_structural 'Ca (N O3)2 (H2 O)2'
_chemical_formula_sum 'Ca H4 N2 O8'
_chemical_name_systematic 'Calcium nitrate dihydrate - \b'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.0(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.79(1)
_cell_length_b 6.88(1)
_cell_length_c 12.22(1)
_cell_volume 654.9
_exptl_crystal_density_meas 2.03
_refine_ls_R_factor_all 0.092
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
Adding two attached hydrogens to the 'O4' atom since it belongs
to a water molecule.
Antanas Vaitkus,
2016-07-12
;
_cod_original_formula_sum 'H4 Ca N2 O8'
_cod_database_code 1001023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0.5 0.1227(27) 0.25 1. 0 d
O1 O2- 8 f 0.2413(19) 0.3408(54) 0.2155(9) 1. 0 d
O2 O2- 8 f 0.2532(21) 0.5931(72) 0.1089(13) 1. 0 d
O3 O2- 8 f 0.4735(19) 0.391(7) 0.1204(11) 1. 0 d
O4 O2- 8 f 0.4050(21) -0.0295(64) 0.08969(12) 1. 2 d
N1 N5+ 8 f 0.3215(23) 0.4510(72) 0.1452(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
O2- -2.000
N5+ 5.000
|
1001024.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001024
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure d'un oxyde multiple d'un type nouveau: Tl Nb B~2~
O~6~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1181
_journal_page_last 1183
_journal_paper_doi 10.1107/S0567740874004523
_journal_volume 30
_journal_year 1974
_chemical_formula_structural 'Tl Nb B2 O6'
_chemical_formula_sum 'B2 Nb O6 Tl'
_chemical_name_systematic 'Thallium niobium borate *'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P -2ac -2n'
_symmetry_space_group_name_H-M 'P n 21 a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.82(2)
_cell_length_b 9.46(2)
_cell_length_c 7.40(2)
_cell_volume 547.4
_refine_ls_R_factor_all 0.08
_cod_database_code 1001024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 4 a 0.0008 0.25 0.2567(2) 1. 0 d
Nb1 Nb5+ 4 a 0.1617(3) 0.6348(3) 0.2402(2) 1. 0 d
O1 O2- 4 a 0.344(2) 0.298(2) 0.914(3) 1. 0 d
O2 O2- 4 a 0.288(2) 0.985(2) 0.247(3) 1. 0 d
O3 O2- 4 a 0.144(3) 0.494(3) 0.441(3) 1. 0 d
O4 O2- 4 a 0.270(3) 0.285(2) 0.566(3) 1. 0 d
O5 O2- 4 a 0.772(4) 0.990(3) 0.939(4) 1. 0 d
O6 O2- 4 a 0.558(3) 0.139(3) 0.692(3) 1. 0 d
B1 B3+ 4 a 0.766(4) 0.425(3) 0.589(4) 1. 0 d
B2 B3+ 4 a 0.212(5) 0.419(4) 0.589(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Nb5+ 5.000
O2- -2.000
B3+ 3.000
|
1001025.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001025
loop_
_publ_author_name
'Boistelle, R'
'Pepe, G'
'Simon, B'
'Leclaire, A'
_publ_section_title
;
Structure cristalline du sel mixte Cd Cl~2~ (Na Cl)~2~ (H~2~ O)~3~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2200
_journal_page_last 2203
_journal_paper_doi 10.1107/S056774087400673X
_journal_volume 30
_journal_year 1974
_chemical_formula_structural 'Na2 Cd Cl4 (H2 O)3'
_chemical_formula_sum 'Cd Cl4 H6 Na2 O3'
_chemical_name_systematic 'Sodium tetrachlorocadmate trihydrate'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.89(2)
_cell_length_b 7.89(2)
_cell_length_c 26.52(2)
_cell_volume 1429.7
_exptl_crystal_density_meas 2.44(6)
_refine_ls_R_factor_all 0.148
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'H6 Cd Cl4 Na2 O3'
_cod_database_code 1001025
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 3 a 0. 0. 0. 1. 0 d
Cd2 Cd2+ 9 e 0.5 0. 0. 0.333 0 d
Na1 Na1+ 9 e 0.5 0. 0. 0.666 0 d
Cl1 Cl1- 18 h 0.5 0. 0.3889(2) 1. 0 d
Cl2 Cl1- 6 c 0. 0. 0.3889(2) 1. 0 d
Na2 Na1+ 6 c 0. 0. 0.825(2) 1. 0 d
O1 O2- 18 h 0.5 0. 0.195(2) 1. 0 d
H1 H1+ 36 i -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Na1+ 1.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1001026.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001026
loop_
_publ_author_name
'Michel, C'
'Guyomarch, A'
'Raveau, B'
_publ_section_title
;
Nouveaux echangeurs cationiques avec une structure a tunnels
entrecroises: les niobates et tantalates A~10~ M~29.2~ O~78~ et A~10~
M~29.2~ O~78~ (H~2~ O)~10~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 251
_journal_page_last 261
_journal_paper_doi 10.1016/0022-4596(78)90110-X
_journal_volume 25
_journal_year 1978
_chemical_formula_structural 'Rb10 Ta29.2 O78'
_chemical_formula_sum 'O78 Rb10 Ta29.2'
_chemical_name_systematic 'Rubidium tantalum oxide (10/29.2/78)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.505
_cell_length_b 7.505
_cell_length_c 36.37
_cell_volume 1774.1
_exptl_crystal_density_meas 6.92
_refine_ls_R_factor_all 0.086
_cod_database_code 1001026
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 f 0.3333 0.6667 0.9118(19) 1. 0 d
Rb2 Rb1+ 12 k 0.290(2) 0.580(2) 0.1377(10) 0.3333 0 d
Rb3 Rb1+ 2 c 0.6667 0.3333 0.75 1. 0 d
Ta1 Ta5+ 12 k 0.1666(9) 0.3333(9) 0.0350(3) 1. 0 d
Ta2 Ta5+ 4 e 0. 0. 0.1158(9) 1. 0 d
Ta3 Ta5+ 12 k 0.1658(9) 0.3316(9) 0.6953(3) 1. 0 d
Ta4 Ta5+ 4 e 0. 0. 0.751(5) 0.15 0 d
Ta5 Ta5+ 4 f 0.3333 0.6667 0.730(3) 0.15 0 d
O1 O2- 12 k 0.111(4) 0.222(4) 0.081(2) 1. 0 d
O2 O2- 12 k 0.872(4) 0.744(4) 0.147(2) 1. 0 d
O3 O2- 12 k 0.446(4) 0.892(4) 0.037(2) 1. 0 d
O4 O2- 12 k 0.868(8) 0.736(8) 0.026(2) 1. 0 d
O5 O2- 6 h 0.832(8) 0.664(8) 0.25 1. 0 d
O6 O2- 12 k 0.461(4) 0.922(4) 0.684(2) 1. 0 d
O7 O2- 12 k 0.885(4) 0.770(4) 0.706(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ta5+ 5.000
O2- -2.000
|
1001027.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001027
loop_
_publ_author_name
'Groult, D'
'Chailleux, J M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Sur une nouvelle famille d'oxydes ternaires de niobium, A~3~ M~8~ O~21~
a structure en cages
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 235
_journal_page_last 244
_journal_paper_doi 10.1016/0022-4596(76)90173-0
_journal_volume 19
_journal_year 1976
_chemical_formula_structural 'K3 Nb8 O21'
_chemical_formula_sum 'K3 Nb8 O21'
_chemical_name_systematic 'Potassium niobium oxide (3/8/21)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.153(4)
_cell_length_b 9.153(4)
_cell_length_c 12.066(8)
_cell_volume 875.4
_exptl_crystal_density_meas 4.55
_refine_ls_R_factor_all 0.058
_cod_database_code 1001027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K0 6 g 0.598(2) 0. 0.25 1. 0 d
Nb1 Nb0 12 k 0.248(2) 0. 0.099(1) 1. 0 d
Nb2 Nb0 4 d 0.3333 0.6667 0. 1. 0 d
O1 O0 6 g 0.226(3) 0. 0.25 1. 0 d
O2 O0 12 k 0.792(2) 0. 0.083(2) 1. 0 d
O3 O0 24 l 0.177(2) 0.494(2) 0.102(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K0 0.000
Nb0 0.000
O0 0.000
|
1001028.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001028
loop_
_publ_author_name
'Groult, D'
'Chailleux, J M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Sur une nouvelle famille d'oxydes ternaires de niobium, A~3~ M~8~ O~21~
a structure en cages
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 235
_journal_page_last 244
_journal_paper_doi 10.1016/0022-4596(76)90173-0
_journal_volume 19
_journal_year 1976
_chemical_formula_structural 'K3 Nb7 Ti O21'
_chemical_formula_sum 'K3 Nb7 O21 Ti'
_chemical_name_systematic 'Tripotassium heptaniobium titanium oxide'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.107(4)
_cell_length_b 9.107(4)
_cell_length_c 12.011(8)
_cell_volume 862.7
_exptl_crystal_density_meas 4.42
_refine_ls_R_factor_all 0.068
_cod_database_code 1001028
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 6 g 0.590(2) 0. 0.25 1. 0 d
Nb1 Nb5+ 12 k 0.248(1) 0. 0.096(2) 0.875 0 d
Ti1 Ti4+ 12 k 0.248(1) 0. 0.096(2) 0.125 0 d
Nb2 Nb5+ 4 d 0.3333 0.6667 0. 0.875 0 d
Ti2 Ti4+ 4 d 0.3333 0.6667 0. 0.125 0 d
O1 O2- 6 g 0.226(3) 0. 0.25 1. 0 d
O2 O2- 12 k 0.794(2) 0. 0.085(2) 1. 0 d
O3 O2- 24 l 0.171(2) 0.495(2) 0.093(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001029.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001029
loop_
_publ_author_name
'Groult, D'
'Chailleux, J M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Sur une nouvelle famille d'oxydes ternaires de niobium, A~3~ M~8~ O~21~
a structure en cages
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 235
_journal_page_last 244
_journal_paper_doi 10.1016/0022-4596(76)90173-0
_journal_volume 19
_journal_year 1976
_chemical_formula_structural 'Ba3 Nb4 Ti4 O21'
_chemical_formula_sum 'Ba3 Nb4 O21 Ti4'
_chemical_name_systematic 'Tribarium tetraniobium tetratitanium oxide'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.040(4)
_cell_length_b 9.040(4)
_cell_length_c 11.767(8)
_cell_volume 832.8
_exptl_crystal_density_meas 5.23
_refine_ls_R_factor_all 0.056
_cod_database_code 1001029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 g 0.596(1) 0. 0.25 1. 0 d
Nb1 Nb5+ 12 k 0.244(1) 0. 0.093(9) 0.5 0 d
Ti1 Ti4+ 12 k 0.244(1) 0. 0.093(9) 0.5 0 d
Nb2 Nb5+ 4 d 0.3333 0.6667 0. 0.5 0 d
Ti2 Ti4+ 4 d 0.3333 0.6667 0. 0.5 0 d
O1 O2- 6 g 0.238(5) 0. 0.25 1. 0 d
O2 O2- 12 k 0.795(4) 0. 0.086(3) 1. 0 d
O3 O2- 24 l 0.173(3) 0.507(4) 0.107(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001030.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001030
loop_
_publ_author_name
'Michel, C'
'Groult, D'
'Chailleux, J M'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires riches en sodium Na~1+a~ Ta~1+a~
W~1-a~ O~6~ synthetises par echange carionique en phase solide
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 283
_journal_page_last 289
_journal_volume 13
_journal_year 1976
_chemical_formula_structural 'Na2 Ta2 O6'
_chemical_formula_sum 'Na2 O6 Ta2'
_chemical_name_systematic 'Disodium ditantalum oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.442(6)
_cell_length_b 10.442(5)
_cell_length_c 10.442(5)
_cell_volume 1138.5
_exptl_crystal_density_meas 5.92
_refine_ls_R_factor_all 0.068
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 16 d 0.5 0.5 0.5 0.87 0 d
Ta1 Ta5+ 16 d 0.5 0.5 0.5 0.13 0 d
Na2 Na1+ 16 c 0. 0. 0. 0.13 0 d
Ta2 Ta5+ 16 c 0. 0. 0. 0.87 0 d
O1 O2- 48 f 0.322 0.125 0.125 0.913 0 d
O2 O2- 8 b 0.375 0.375 0.375 0.52 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ta5+ 5.000
O2- -2.000
|
1001031.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001031
loop_
_publ_author_name
'de la Calle, C'
'Pezerat, H'
'Gasperin, M'
_publ_section_title
;
Problemes d'ordre-desordre dans les vermiculites structure du mineral
calcique hydrate a 2 couches
;
_journal_coden_ASTM JPQCAK
_journal_name_full 'Journal de Physique (Paris), Colloque.'
_journal_page_first 128
_journal_page_last 133
_journal_volume 38
_journal_year 1977
_chemical_formula_analytical
;
Si5.54 Al2.36 Fe0.12 Mg4.38 Al0.96 Fe0.28 Ti0.08 F0.30 (O H)3.70 O20
Ca0.9 (H2 O)6.32
;
_chemical_formula_structural
;
Mg4.04 Ca.86 Al3.36 Fe.41 Si5.53 Ti.08 O20 (O H)4.1 (H2 O)6.32
;
_chemical_formula_sum
'Al3.36 Ca0.86 Fe0.41 H16.74 Mg4.04 O30.42 Si5.53 Ti0.08'
_chemical_name_systematic
;
Aluminium calcium iron iron(III) magnesium titanium silicate hydroxide
hydrate *
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 96.83
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 5.351
_cell_length_b 9.262
_cell_length_c 15.03
_cell_volume 739.6
_refine_ls_R_factor_all 0.168
_cod_original_formula_sum
;
H16.74 Al3.36 Ca.86 Fe.41 Mg4.04 O30.42 Si5.53 Ti.08
;
_cod_database_code 1001031
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 8 j 0.394 0.167 0.183 0.691 0 d
Al1 Al3+ 8 j 0.394 0.167 0.183 0.294 0 d
Fe1 Fe3+ 8 j 0.394 0.167 0.183 0.015 0 d
Mg1 Mg2+ 4 g 0. 0.167 0. 0.674 0 d
Al2 Al3+ 4 g 0. 0.167 0. 0.168 0 d
Fe2 Fe2+ 4 g 0. 0.167 0. 0.021 0 d
Fe3 Fe3+ 4 g 0. 0.167 0. 0.028 0 d
Ti1 Ti4+ 4 g 0. 0.167 0. 0.014 0 d
Mg2 Mg2+ 2 b 0. 0.5 0. 0.674 0 d
Al3 Al3+ 2 b 0. 0.5 0. 0.168 0 d
Fe4 Fe2+ 2 b 0. 0.5 0. 0.021 0 d
Fe5 Fe3+ 2 b 0. 0.5 0. 0.028 0 d
Ti2 Ti4+ 2 b 0. 0.5 0. 0.014 0 d
O1 O2- 4 i 0.855 0. 0.064 1. 0 d
O2 O2- 8 j 0.353 0.167 0.077 1. 0 d
O3 O2- 8 j 0.138 0.231 0.222 1. 0 d
O4 O2- 4 i 0.444 0. 0.216 1. 0 d
Ca1 Ca2+ 4 h 0. 0.333 0.5 0.115 0 d
Ca2 Ca2+ 4 h 0. 0.036 0.5 0.1 0 d
O5 O2- 8 j 0.12 0.141 0.4 0.22 0 d
O6 O2- 8 j 0.27 0.355 0.408 0.11 0 d
O7 O2- 4 i 0.45 0.5 0.342 0.2 0 d
O8 O2- 4 i 0.45 0. 0.49 0.2 0 d
O9 O2- 8 j 0.27 0.228 0.41 0.15 0 d
O10 O2- 4 i 0.125 0.5 0.391 0.22 0 d
H1 H1+ 8 j -1. -1. -1. 2.08 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
Al3+ 3.000
Fe3+ 3.000
Mg2+ 2.000
Fe2+ 2.000
Ti4+ 4.000
O2- -2.000
Ca2+ 2.000
H1+ 1.000
|
1001032.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001032
loop_
_publ_author_name
'Labbe, P'
'Frey, M'
'Allais, G'
_publ_section_title
;
Nouvelles donnes structurales sur la variete ferroelectrique du
metaniobate de plomb Pb Nb~2~ O~6~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2204
_journal_page_last 2210
_journal_paper_doi 10.1107/S0567740873006345
_journal_volume 29
_journal_year 1973
_chemical_formula_structural 'Pb Nb2 O6'
_chemical_formula_sum 'Nb2 O6 Pb'
_chemical_name_systematic 'Lead diniobium oxide'
_space_group_IT_number 38
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 38
_symmetry_space_group_name_Hall 'C -2 -2'
_symmetry_space_group_name_H-M 'C m 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 10
_cell_length_a 17.65(2)
_cell_length_b 17.92(2)
_cell_length_c 3.870(5)
_cell_volume 1224.0
_refine_ls_R_factor_all 0.111
_cod_database_code 1001032
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
x,y,-z
-x,y,z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 2 a 0. 0. 0. 1. 0 d
Nb2 Nb5+ 2 a 0. 0.5004(17) 0. 1. 0 d
Nb3 Nb5+ 4 d 0.1807(10) 0.1095(13) 0. 1. 0 d
Nb4 Nb5+ 4 d 0.318(1) 0.3935(13) 0. 1. 0 d
Nb5 Nb5+ 4 d 0.3942(12) 0.1802(14) 0. 1. 0 d
Nb6 Nb5+ 4 d 0.110(1) 0.3198(13) 0. 1. 0 d
Pb1 Pb2+ 4 e 0.3278(6) 0.0282(11) 0.5 1. 0 d
Pb2 Pb2+ 4 e 0.0062(25) 0.1970(12) 0.5 0.5 0 d
Pb3 Pb2+ 4 e 0.4832(10) 0.3452(13) 0.5 0.5 0 d
Pb4 Pb2+ 4 e 0.2549(11) 0.2504(14) 0.5 0.5 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 2 b 0. 0.5 0.5 1. 0 d
O3 O2- 4 e 0.151(9) 0.110(9) 0.5 1. 0 d
O4 O2- 4 e 0.299(8) 0.395(9) 0.5 1. 0 d
O5 O2- 4 e 0.402(8) 0.182(8) 0.5 1. 0 d
O6 O2- 4 e 0.119(8) 0.297(8) 0.5 1. 0 d
O7 O2- 4 d 0.083(9) 0.092(9) 0. 1. 0 d
O8 O2- 4 d 0.139(9) 0.213(8) 0. 1. 0 d
O9 O2- 4 d 0.221(7) 0.001(9) 0. 1. 0 d
O10 O2- 4 d 0.279(9) 0.135(9) 0. 1. 0 d
O11 O2- 4 d 0.417(9) 0.073(8) 0. 1. 0 d
O12 O2- 4 d 0.081(9) 0.427(8) 0. 1. 0 d
O13 O2- 4 d 0.209(8) 0.334(8) 0. 1. 0 d
O14 O2- 4 d 0.331(8) 0.281(8) 0. 1. 0 d
O15 O2- 4 d 0.433(8) 0.390(9) 0. 1. 0 d
O16 O2- 2 a 0.5 0.235(12) 0. 1. 0 d
O17 O2- 2 a 0. 0.252(12) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Pb2+ 2.000
O2- -2.000
|
1001033.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001033
loop_
_publ_author_name
'Michel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Proprietes d'echange d'ions des pyrochlores A B~2~ O~6~ - I
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 247
_journal_page_last 250
_journal_paper_doi 10.1016/0022-1902(75)80158-8
_journal_volume 37
_journal_year 1975
_chemical_formula_structural 'LI NB W O6 (H2 O)'
_chemical_formula_sum 'H2 Li Nb O7 W'
_chemical_name_systematic 'LITHIUM NIOBIUM TUNGSTEN OXIDE HYDRATE'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.397(3)
_cell_length_b 10.397(3)
_cell_length_c 10.397(3)
_cell_volume 1123.9
_refine_ls_R_factor_all 0.1
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1001033
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 16 d 0.625 0.625 0.625 0.5 0 d
Nb1 Nb5+ 16 c 0.125 0.125 0.125 0.5 0 d
W1 W6+ 16 c 0.125 0.125 0.125 0.5 0 d
O1 O2- 48 f 0.318 0. 0. 1. 0 d
O2 O2- 8 b 0.5 0.5 0.5 1. 2 d
H1 H1+ 192 i -1. -1. -1. 0.0833 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Nb5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1001034.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001034
loop_
_publ_author_name
'Jeanne, G'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Synthese et evolution structurale de nouveaux pyrochlores au bismuth
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1321
_journal_page_last 1332
_journal_paper_doi 10.1016/0025-5408(74)90054-3
_journal_volume 9
_journal_year 1974
_chemical_formula_structural 'BI.40 CD1.60 (TA1.867 CD.133) O7'
_chemical_formula_sum 'Bi0.4 Cd1.733 O7 Ta1.867'
_chemical_name_systematic
;
BISMUTH CADMIUM TANTALUM OXIDE (0.4/1.7/1.9/7)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.421
_cell_length_b 10.421
_cell_length_c 10.421
_cell_volume 1131.7
_refine_ls_R_factor_all 0.04
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Bi.4 Cd1.733 O7 Ta1.867'
_cod_database_code 1001034
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 16 d 0.625 0.625 0.625 0.2 0 d
Cd1 Cd2+ 16 d 0.625 0.625 0.625 0.8 0 d
Ta1 Ta5+ 16 c 0.125 0.125 0.125 0.9333 0 d
Cd2 Cd2+ 16 c 0.125 0.125 0.125 0.0667 0 d
O1 O2- 48 f 0.313 0. 0. 1. 0 d
O2 O2- 8 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cd2+ 2.000
Ta5+ 5.000
O2- -2.000
|
1001035.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001035
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur l'evolution thermique des pyrochlores d'hydroxonium et d'ammonium
H~3~ O M W O~6~, H~4~ O M~2~ O~6~ et N H~4~ M W O~6~ (M=Nb, Ta)
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 61
_journal_page_last 66
_journal_paper_doi 10.1016/0022-1902(74)80658-5
_journal_volume 36
_journal_year 1974
_chemical_formula_structural 'NB W O5.5 (H2 O)0.55'
_chemical_formula_sum 'H1.1 Nb O6.05 W'
_chemical_name_systematic
;
NIOBIUM TUNGSTEN OXIDE HYDRATE (1/1/5.5/0.6)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.355
_cell_length_b 10.355
_cell_length_c 10.355
_cell_volume 1110.3
_exptl_crystal_density_meas 4.89
_refine_ls_R_factor_all 0.078
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.324 0.125 0.125 0.92 0 d
O2 O2- 8 b 0.375 0.375 0.375 0.55 2 d
H1 H1+ 16 d -1. -1. -1. 0.55 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1001036.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001036
loop_
_publ_author_name
'Goreaud, M'
'Choisnet, J'
'Raveau, B'
'Deschanvres, A'
_publ_section_title
;
Sur les silicogermanates Ba(Si~2-x~ Ge~x~) O~5~ isotypes de la
sanbornite
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 207
_journal_page_last 216
_journal_volume 11
_journal_year 1974
_chemical_formula_structural 'Ba Si1.5 Ge0.5 O5'
_chemical_formula_sum 'Ba Ge0.5 O5 Si1.5'
_chemical_name_systematic
;
Barium silicon germanium oxide (1/1.5/0.5/5)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2ac'
_symmetry_space_group_name_H-M 'P c m n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.649
_cell_length_b 7.739
_cell_length_c 13.596
_cell_volume 489.2
_exptl_crystal_density_meas 3.98
_refine_ls_R_factor_all 0.067
_cod_original_formula_sum 'Ba Ge.5 O5 Si1.5'
_cod_database_code 1001036
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
-x,1/2+y,-z
1/2+x,-y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
x,1/2-y,z
1/2-x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.282 0.25 0.045 1. 0 d
Si1 Si4+ 8 d 0.368 0.049 0.325 0.75 0 d
Ge1 Ge4+ 8 d 0.368 0.049 0.325 0.25 0 d
O1 O2- 4 c 0.451 0.25 0.338 1. 0 d
O2 O2- 8 d 0.171 0.043 0.218 1. 0 d
O3 O2- 8 d 0.188 0.923 0.422 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Si4+ 4.000
Ge4+ 4.000
O2- -2.000
|
1001037.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001037
loop_
_publ_author_name
'Bhide, V'
'Gasperin, M'
_publ_section_title 'A new GTB-type thallium niobate'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1318
_journal_page_last 1321
_journal_paper_doi 10.1107/S056774087900635X
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Tl0.96 Nb7 O18.25'
_chemical_formula_sum 'Nb7 O18.25 Tl0.96'
_chemical_name_systematic 'Thallium niobium oxide (1/7/18.3)'
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 27.50(2)
_cell_length_b 27.50(2)
_cell_length_c 3.94(1)
_cell_volume 2979.6
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'Nb7 O18.25 Tl.96'
_cod_database_code 1001037
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb0 2 d 0.5 0. 0. 1. 0 d
Nb2 Nb0 4 g 0.1986(1) 0.6986(1) 0. 1. 0 d
Nb3 Nb0 8 i 0.2328(1) 0.9379(1) 0. 1. 0 d
Nb4 Nb0 8 i 0.3678(1) 0.9642(1) 0. 1. 0 d
Nb5 Nb0 8 i 0.0664(1) 0.7212(1) 0. 1. 0 d
Nb6 Nb0 8 i 0.1583(1) 0.8260(1) 0. 1. 0 d
Nb7 Nb0 8 i 0.0382(1) 0.8390(1) 0. 1. 0 d
Nb8 Nb0 8 i 0.0864(1) 0.9484(1) 0. 1. 0 d
Nb9 Nb0 2 b 0. 0. 0. 0.6 0 d
Nb10 Nb0 4 h 0.3840(12) 0.8842(12) 0.5 0.2 0 d
O1 O0 2 c 0. 0.5 0.5 1. 0 d
O2 O0 4 h 0.1976(32) 0.6976(32) 0.5 1. 0 d
O3 O0 8 j 0.2280(8) 0.9377(8) 0.5 1. 0 d
O4 O0 8 j 0.3653(8) 0.9601(8) 0.5 1. 0 d
O5 O0 8 j 0.0652(11) 0.7215(11) 0.5 1. 0 d
O6 O0 8 j 0.1575(9) 0.8273(9) 0.5 1. 0 d
O7 O0 8 j 0.0381(6) 0.8397(6) 0.5 1. 0 d
O8 O0 8 j 0.0791(6) 0.9500(6) 0.5 1. 0 d
O9 O0 4 g 0.3992(9) 0.8992(9) 0. 1. 0 d
O10 O0 8 i 0.2082(6) 0.8718(6) 0. 1. 0 d
O11 O0 8 i 0.2997(5) 0.9302(6) 0. 1. 0 d
O12 O0 8 i 0.1954(6) 0.7684(6) 0. 1. 0 d
O13 O0 8 i 0.1044(5) 0.8780(5) 0. 1. 0 d
O14 O0 8 i 0.0208(5) 0.9144(5) 0. 1. 0 d
O15 O0 8 i 0.1562(5) 0.9621(5) 0. 1. 0 d
O16 O0 8 i 0.0944(5) 0.7904(5) 0. 1. 0 d
O17 O0 8 i 0.0107(5) 0.7684(5) 0. 1. 0 d
O18 O0 8 i 0.1271(6) 0.6932(6) 0. 1. 0 d
O19 O0 8 i 0.0277(6) 0.6652(6) 0. 1. 0 d
O20 O0 8 i 0.4283(6) 0.9996(6) 0. 1. 0 d
Tl1 Tl0 4 h 0.1084(4) 0.6084(4) 0.5 0.28 0 d
Tl2 Tl0 8 j 0.0776(2) 0.5925(2) 0.5 0.36 0 d
Tl3 Tl0 8 j 0.3426(3) 0.8556(4) 0.5 0.24 0 d
Tl4 Tl0 8 j 0.3268(8) 0.8632(14) 0.5 0.06 0 d
Tl5 Tl0 8 j 0.2608(15) 0.8030(21) 0.5 0.02 0 d
Tl6 Tl0 8 j 0.2697(3) 0.7822(4) 0.5 0.14 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb0 0.000
O0 0.000
Tl0 0.000
|
1001038.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001038
loop_
_publ_author_name
'Cousson, A'
'Tabuteau, A'
'Pages, M'
'Gasperin, M'
_publ_section_title 'Disodium uranium(IV) fluoride'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1198
_journal_page_last 1200
_journal_paper_doi 10.1107/S0567740879005872
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Na2 U F6'
_chemical_formula_sum 'F6 Na2 U'
_chemical_name_systematic 'Disodium uranium fluoride - $-delta'
_space_group_IT_number 143
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 143
_symmetry_space_group_name_Hall 'P 3'
_symmetry_space_group_name_H-M 'P 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 6.112(2)
_cell_length_b 6.112(2)
_cell_length_c 7.240(2)
_cell_volume 234.2
_exptl_crystal_density_meas 5.64
_refine_ls_R_factor_all 0.098
_cod_database_code 1001038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U4+ 1 b 0.3333 0.6666 0.8579 1. 0 d
U2 U4+ 1 c 0.6666 0.3333 0.1394(1) 1. 0 d
Na1 Na1+ 1 a 0. 0. 0.0313(26) 1. 0 d
Na2 Na1+ 1 a 0. 0. 0.5111(41) 1. 0 d
Na3 Na1+ 1 b 0.3333 0.6667 0.4141(19) 1. 0 d
Na4 Na1+ 1 c 0.6667 0.3333 0.6213(19) 1. 0 d
F1 F1- 3 d 0.3166(22) 0.9191(21) 0.1083(15) 1. 0 d
F2 F1- 3 d 0.7157(24) 0.0911(24) 0.3459(16) 1. 0 d
F3 F1- 3 d 0.0924(34) 0.3946(34) 0.6354(25) 1. 0 d
F4 F1- 3 d 0.6991(35) 0.0800(33) 0.9029(23) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U4+ 4.000
Na1+ 1.000
F1- -1.000
|
1001039.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001039
loop_
_publ_author_name
'Labbe, P H'
'Goreaud, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal.
II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x
equals a number between 0.12 and 0.33)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1557
_journal_page_last 1564
_journal_paper_doi 10.1107/S0567740879007123
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'In0.17 W O3'
_chemical_formula_sum 'In0.17 O3 W'
_chemical_name_systematic 'Indium tungsten oxide (0.2/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3762(10)
_cell_length_b 7.3762(10)
_cell_length_c 7.4983(17)
_cell_volume 353.3
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'In.17 O3 W'
_cod_database_code 1001039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.47681(6) 0.25 1. 0 d
O1 O2- 24 l 0.2154(7) 0.4230(13) 0.2241(8) 0.5 0 d
O2 O2- 12 k 0. 0.4726(26) 0.0012(33) 0.5 0 d
In1 In1+ 4 e 0. 0. 0.0701(65) 0.136(16) 0 d
In2 In1+ 12 k 0. 0.0596(49) 0. 0.040(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.830
O2- -2.000
In1+ 1.000
|
1001040.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001040
loop_
_publ_author_name
'Labbe, P H'
'Goreaud, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal.
II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x
equals a number between 0.12 and 0.33)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1557
_journal_page_last 1564
_journal_paper_doi 10.1107/S0567740879007123
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'In0.15 W O3'
_chemical_formula_sum 'In0.15 O3 W'
_chemical_name_systematic 'Indium tungsten oxide (0.2/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3824(11)
_cell_length_b 7.3824(11)
_cell_length_c 7.5082(10)
_cell_volume 354.4
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'In.15 O3 W'
_cod_database_code 1001040
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.47705(4) 0.25 1. 0 d
O1 O2- 24 l 0.2139(11) 0.4215(9) 0.2251(7) 0.5 0 d
O2 O2- 12 k 0. 0.4709(16) -0.0023(21) 0.5 0 d
In1 In1+ 4 e 0. 0. 0.0722(26) 0.103(9) 0 d
In2 In1+ 12 k 0. 0.0508(26) 0. 0.039(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.850
O2- -2.000
In1+ 1.000
|
1001041.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001041
loop_
_publ_author_name
'Labbe, P H'
'Goreaud, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal.
II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x
equals a number between 0.12 and 0.33)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1557
_journal_page_last 1564
_journal_paper_doi 10.1107/S0567740879007123
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'In0.18 W O3'
_chemical_formula_sum 'In0.18 O3 W'
_chemical_name_systematic 'Indium tungsten oxide (0.2/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3888(11)
_cell_length_b 7.3888(11)
_cell_length_c 7.5007(6)
_cell_volume 354.6
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'In.18 O3 W'
_cod_database_code 1001041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.47682(6) 0.25 1. 0 d
O1 O2- 24 l 0.2150(15) 0.4229(12) 0.2207(9) 0.5 0 d
O2 O2- 12 k 0. 0.4709(21) -0.0009(26) 0.5 0 d
In1 In1+ 4 e 0. 0. 0.0553(80) 0.155(18) 0 d
In2 In1+ 12 k 0. 0.0605(34) 0. 0.048(6) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.820
O2- -2.000
In1+ 1.000
|
1001042.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001042
loop_
_publ_author_name
'Labbe, P H'
'Goreaud, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal.
II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x
equals a number between 0.12 and 0.33)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1557
_journal_page_last 1564
_journal_paper_doi 10.1107/S0567740879007123
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'In0.21 W O3'
_chemical_formula_sum 'In0.21 O3 W'
_chemical_name_systematic 'Indium tungsten oxide (0.2/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3883(12)
_cell_length_b 7.3883(12)
_cell_length_c 7.5065(11)
_cell_volume 354.9
_refine_ls_R_factor_all 0.021
_cod_original_formula_sum 'In.21 O3 W'
_cod_database_code 1001042
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.47791(5) 0.25 1. 0 d
O1 O2- 24 l 0.2134(12) 0.4230(9) 0.2261(7) 0.5 0 d
O2 O2- 12 k 0. 0.4702(18) -0.0003(22) 0.5 0 d
In1 In1+ 4 e 0. 0. 0.0743(36) 0.177(10) 0 d
In2 In1+ 12 k 0. 0.0547(29) 0. 0.049(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.790
O2- -2.000
In1+ 1.000
|
1001043.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001043
loop_
_publ_author_name
'Labbe, P H'
'Goreaud, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal.
II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x
equals a number between 0.12 and 0.33)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1557
_journal_page_last 1564
_journal_paper_doi 10.1107/S0567740879007123
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'In0.24 W O3'
_chemical_formula_sum 'In0.24 O3 W'
_chemical_name_systematic 'Indium tungsten oxide (0.2/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3837(11)
_cell_length_b 7.3837(11)
_cell_length_c 7.5012(7)
_cell_volume 354.2
_refine_ls_R_factor_all 0.035
_cod_original_formula_sum 'In.24 O3 W'
_cod_database_code 1001043
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.47850(9) 0.25 1. 0 d
O1 O2- 24 l 0.2112(24) 0.4170(19) 0.2261(15) 0.5 0 d
O2 O2- 12 k 0. 0.4629(28) -0.0031(32) 0.5 0 d
In1 In1+ 4 e 0. 0. 0.0656(56) 0.180(23) 0 d
In2 In1+ 12 k 0. 0.0621(73) 0. 0.064(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.760
O2- -2.000
In1+ 1.000
|
1001044.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001044
loop_
_publ_author_name
'Labbe, P H'
'Goreaud, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal.
II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x
equals a number between 0.12 and 0.33)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1557
_journal_page_last 1564
_journal_paper_doi 10.1107/S0567740879007123
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'In0.28 W O3'
_chemical_formula_sum 'In0.28 O3 W'
_chemical_name_systematic 'Indium tungsten oxide (0.3/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3673(30)
_cell_length_b 7.3673(30)
_cell_length_c 7.5020(12)
_cell_volume 352.6
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'In.28 O3 W'
_cod_database_code 1001044
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.48098(8) 0.25 1. 0 d
O1 O2- 24 l 0.2109(21) 0.4213(16) 0.2224(10) 0.5 0 d
O2 O2- 12 k 0. 0.4646(39) -0.0016(45) 0.5 0 d
In1 In1+ 4 e 0. 0. 0.0779(147) 0.188(43) 0 d
In2 In1+ 12 k 0. 0.0667(37) 0. 0.078(9) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.720
O2- -2.000
In1+ 1.000
|
1001045.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001045
loop_
_publ_author_name
'Labb\'e, P.'
'Goreaud, M.'
'Raveau, B.'
'Monier, J. C.'
_publ_section_title
;
Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal.
II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x
equals a number between 0.12 and 0.33)
;
_journal_coden_ASTM ACBCAR
_journal_issue 7
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1557
_journal_page_last 1564
_journal_paper_doi 10.1107/S0567740879007123
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'In0.3 W O3'
_chemical_formula_sum 'In0.3 O3 W'
_chemical_name_systematic 'Indium tungsten oxide (0.3/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3750(13)
_cell_length_b 7.3750(13)
_cell_length_c 7.5009(6)
_cell_volume 353.3
_database_code_amcsd 0009681
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'In.3 O3 W'
_cod_database_code 1001045
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.48154(6) 0.25 1. 0 d
O1 O2- 24 l 0.2139(16) 0.4214(14) 0.2186(9) 0.5 0 d
O2 O2- 12 k 0. 0.4673(29) -0.0012(35) 0.5 0 d
In1 In1+ 4 e 0. 0. 0.0606(96) 0.178(38) 0 d
In2 In1+ 12 k 0. 0.0664(41) 0. 0.093(9) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.700
O2- -2.000
In1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009681
|
1001046.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001046
loop_
_publ_author_name
'Labbe, P H'
'Goreaud, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Etude comparative des structures M~x~ W O~3~ de tyoe bronze hexagonal.
II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x
equals a number between 0.12 and 0.33)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1557
_journal_page_last 1564
_journal_paper_doi 10.1107/S0567740879007123
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'In0.31 W O3'
_chemical_formula_sum 'In0.31 O3 W'
_chemical_name_systematic 'Indium tungsten oxide (0.3/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3716(11)
_cell_length_b 7.3716(11)
_cell_length_c 7.5038(7)
_cell_volume 353.1
_refine_ls_R_factor_all 0.054
_cod_original_formula_sum 'In.31 O3 W'
_cod_database_code 1001046
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.48451(8) 0.25 1. 0 d
O1 O2- 24 l 0.2101(23) 0.4192(15) 0.2192(11) 0.5 0 d
O2 O2- 12 k 0. 0.4547(40) -0.0061(40) 0.5 0 d
In1 In1+ 12 k 0. 0.0743(24) 0. 0.156(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.690
O2- -2.000
In1+ 1.000
|
1001047.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001047
loop_
_publ_author_name
'Cousson, A'
'Tabuteau, A'
'Pages, M'
'Gasperin, M'
_publ_section_title
;
Fluorure complexe de thorium, sodium et zinc
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2674
_journal_page_last 2676
_journal_paper_doi 10.1107/S056774087901013X
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Na3 Zn Th6 F29'
_chemical_formula_sum 'F29 Na3 Th6 Zn'
_chemical_name_systematic 'Trisodium zinc hexathorium fluoride'
_space_group_IT_number 150
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 150
_symmetry_space_group_name_Hall 'P 3 2"'
_symmetry_space_group_name_H-M 'P 3 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 10.116(2)
_cell_length_b 10.116(2)
_cell_length_c 13.255(2)
_cell_volume 1174.7
_refine_ls_R_factor_all 0.052
_cod_database_code 1001047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th4+ 6 g 0.4028(1) 0.0794(2) 0.1491(1) 1. 0 d
Th2 Th4+ 6 g 0.4007(1) 0.3235(2) 0.6484(1) 1. 0 d
Zn1 Zn2+ 1 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 1 b 0. 0. 0.5 1. 0 d
Na1 Na1+ 2 c 0. 0. 0.2624(15) 1. 0 d
Na2 Na1+ 2 d 0.3333 0.6667 0.0893(15) 1. 0 d
Na3 Na1+ 2 d 0.3333 0.6667 0.6012(16) 1. 0 d
F1 F1- 6 g 0.1315(27) 0.4369(24) 0.0348(14) 1. 0 d
F2 F1- 6 g 0.2040(26) 0.0898(29) 0.0927(17) 0.66 0 d
F3 F1- 6 g 0.5228(18) 0.3404(18) 0.1178(12) 1. 0 d
F4 F1- 6 g 0.1195(23) 0.5861(21) 0.2005(13) 1. 0 d
F5 F1- 6 g 0.1229(22) 0.3166(23) 0.2231(12) 1. 0 d
F6 F1- 6 g 0.5244(22) 0.1111(22) 0.3086(13) 1. 0 d
F7 F1- 6 g 0.3142(24) 0.1933(23) 0.2652(12) 1. 0 d
F8 F1- 6 g 0.1510(16) 0.4948(17) 0.3989(11) 1. 0 d
F9 F1- 6 g 0.084(2) 0.8949(22) 0.4104(12) 1. 0 d
F10 F1- 6 g 0.4433(24) 0.3134(22) 0.4661(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th4+ 4.000
Zn2+ 2.000
Na1+ 1.000
F1- -1.000
|
1001048.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001048
loop_
_publ_author_name
'Levy-Clement, C'
'Michel, A'
_publ_section_title
;
Sur un oxyde double Cd Pb O~3~ de type c des oxydes de lanthanides
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 275
_journal_page_last 281
_journal_volume 1972
_journal_year 1972
_chemical_formula_structural 'Cd Pb O3'
_chemical_formula_sum 'Cd O3 Pb'
_chemical_name_systematic 'Cadmium lead(IV) oxide - I'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 10.453(2)
_cell_length_b 10.453(2)
_cell_length_c 10.453(2)
_cell_volume 1142.1
_refine_ls_R_factor_all 0.077
_cod_database_code 1001048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 8 b 0.25 0.25 0.25 0.5 0 d
Cd2 Cd2+ 24 d -0.0313(7) 0. 0.25 0.5 0 d
Pb1 Pb4+ 8 b 0.25 0.25 0.25 0.5 0 d
Pb2 Pb4+ 24 d -0.0313(7) 0. 0.25 0.5 0 d
O1 O2- 48 e 0.396(7) 0.163(5) 0.385(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Pb4+ 4.000
O2- -2.000
|
1001049.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001049
loop_
_publ_author_name
'Djega-Mariadassou, C'
'Basile, F'
'Poix, P'
'Michel, A'
_publ_section_title
;
Preparation et proprietes cristallographiques des phases Fe~3-x~ Sn~x~
O4
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 15
_journal_page_last 20
_journal_volume 1973
_journal_year 1973
_chemical_formula_structural 'Fe2.8 Sn.2 O4'
_chemical_formula_sum 'Fe2.8 O4 Sn0.2'
_chemical_name_systematic 'Iron tin oxide (2.8/0.2/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.461
_cell_length_b 8.461
_cell_length_c 8.461
_cell_volume 605.7
_refine_ls_R_factor_all 0.0477
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Fe2.8 O4 Sn.2'
_cod_database_code 1001049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 8 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 16 d 0.625 0.625 0.625 0.9 0 d
Sn1 Sn4+ 16 d 0.625 0.625 0.625 0.1 0 d
O1 O2- 32 e 0.379 0.379 0.379 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 2.571
Sn4+ 4.000
O2- -2.000
|
1001050.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001050
loop_
_publ_author_name
'Djega-Mariadassou, C'
'Basile, F'
'Poix, P'
'Michel, A'
_publ_section_title
;
Preparation et proprietes cristallographioues des phases Fe~3-x~ Sn~x~
O4
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 15
_journal_page_last 20
_journal_volume 1973
_journal_year 1973
_chemical_formula_structural 'Fe2.6 Sn.4 O4'
_chemical_formula_sum 'Fe2.6 O4 Sn0.4'
_chemical_name_systematic 'Iron tin oxide (2.6/0.4/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.529
_cell_length_b 8.529
_cell_length_c 8.529
_cell_volume 620.4
_refine_ls_R_factor_all 0.0622
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Fe2.6 O4 Sn.4'
_cod_database_code 1001050
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 8 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 16 d 0.625 0.625 0.625 0.8 0 d
Sn1 Sn4+ 16 d 0.625 0.625 0.625 0.2 0 d
O1 O2- 32 e 0.384 0.384 0.384 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.461
Sn4+ 4.000
O2- -2.000
|
1001051.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001051
loop_
_publ_author_name
'Djega-Mariadassou, C'
'Basile, F'
'Poix, P'
'Michel, A'
_publ_section_title
;
Preparation et proprietes cristallographiques des phases Fe~3-x~ Sn~x~
O4
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 15
_journal_page_last 20
_journal_volume 1973
_journal_year 1973
_chemical_formula_structural 'Fe2.5 Sn.5 O4'
_chemical_formula_sum 'Fe2.5 O4 Sn0.5'
_chemical_name_systematic 'Iron tin oxide (2.5/0.5/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.595
_cell_length_b 8.595
_cell_length_c 8.595
_cell_volume 634.9
_refine_ls_R_factor_all 0.0712
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Fe2.5 O4 Sn.5'
_cod_database_code 1001051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 8 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 16 d 0.625 0.625 0.625 0.75 0 d
Sn1 Sn4+ 16 d 0.625 0.625 0.625 0.25 0 d
O1 O2- 32 e 0.381 0.381 0.381 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.400
Sn4+ 4.000
O2- -2.000
|
1001052.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001052
loop_
_publ_author_name
'Bachelier, J'
'Hervieu, M'
'Quemeneur, E'
_publ_section_title
;
Contribution a l'etude du compose Pb~2-x~ M~2~ O7~-y~ (M = Nb, Ti) de
type pyrochlore
;
_journal_coden_ASTM BSCFAS
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_page_first 2593
_journal_page_last 2595
_journal_volume 1973
_journal_year 1973
_chemical_formula_structural 'Pb2 (Nb.67 Ti.33)2 O6.67'
_chemical_formula_sum 'Nb1.34 O6.67 Pb2 Ti0.66'
_chemical_name_systematic 'Lead niobium titanium oxide (2/1.4/0.7/6.7)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.52
_cell_length_b 10.52
_cell_length_c 10.52
_cell_volume 1164.3
_exptl_crystal_density_meas 7.68
_refine_ls_R_factor_all 0.059
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'Nb1.34 O6.67 Pb2 Ti.66'
_cod_database_code 1001052
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 16 c 0. 0. 0. 1. 0 d
Nb1 Nb5+ 16 d 0.5 0.5 0.5 0.67 0 d
Ti1 Ti4+ 16 d 0.5 0.5 0.5 0.33 0 d
O1 O2- 48 f 0.439 0.125 0.125 1. 0 d
O2 O2- 8 a 0.125 0.125 0.125 0.67 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001053.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001053
loop_
_publ_author_name
'Massard, P'
'Bernier, J C'
'Michel, A'
_publ_section_title
;
Effet Jahn-Teller dans le Systeme Ta~2~ Cr O~6~ - Ta Cr O~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 269
_journal_page_last 274
_journal_paper_doi 10.1016/0022-4596(72)90116-8
_journal_volume 4
_journal_year 1972
_chemical_formula_structural 'Ta2 Cr O6'
_chemical_formula_sum 'Cr O6 Ta2'
_chemical_name_systematic 'Ditantalum chromium(II) oxide'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.95
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.74
_cell_length_b 4.75
_cell_length_c 9.305
_cell_volume 209.5
_refine_ls_R_factor_all 0.055
_cod_original_sg_symbol_H-M 'P 1 21/n 1'
_cod_database_code 1001053
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr2+ 2 a 0. 0. 0. 1. 0 .
Ta1 Ta5+ 4 e 0. 0. 0.33333 1. 0 d
O1 O2- 4 e 0.288 0.288 0.325 1. 0 d
O2 O2- 4 e -0.288 -0.288 0.325 1. 0 d
O3 O2- 4 e 0.28 0.28 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr2+ 2.000
Ta5+ 5.000
O2- -2.000
|
1001054.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001054
loop_
_publ_author_name
'Padel, L'
'Poix, P'
'Bernier, J C'
'Michel, A'
_publ_section_title
;
Structure et proprietes magnetique de la perovskite Ba~2~ Ta Co O~6~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 443
_journal_page_last 448
_journal_paper_doi 10.1016/0025-5408(72)90146-8
_journal_volume 7
_journal_year 1972
_chemical_formula_structural '(Ba2 Ta Co O6)0.5'
_chemical_formula_sum 'Ba Co0.5 O3 Ta0.5'
_chemical_name_systematic 'Dibarium tantalum cobalt(III) oxide'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.077(3)
_cell_length_b 4.077(3)
_cell_length_c 4.077(3)
_cell_volume 67.8
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'Ba Co.5 O3 Ta.5'
_cod_database_code 1001054
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 1 a 0. 0. 0. 1. 0 d
Ta1 Ta5+ 1 b 0.5 0.5 0.5 0.5 0 d
Co1 Co3+ 1 b 0.5 0.5 0.5 0.5 0 d
O1 O2- 3 c 0. 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ta5+ 5.000
Co3+ 3.000
O2- -2.000
|
1001055.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001055
loop_
_publ_author_name
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Sur de nouvelles phases non stoechiometriques de type Perovskite Gd~x~
(Ta~3x~ W~1-3x~) O~3~
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 509
_journal_page_last 516
_journal_paper_doi 10.1016/0022-1902(72)80429-9
_journal_volume 34
_journal_year 1972
_chemical_formula_structural 'Gd.29 (Ta.87 W.13) O3'
_chemical_formula_sum 'Gd0.29 O3 Ta0.87 W0.13'
_chemical_name_systematic
;
Gadolinium tantalum tungsten oxide (0.3/0.9/0.1/3)
;
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.869
_cell_length_b 7.737
_cell_length_c 3.858
_cell_volume 115.5
_exptl_crystal_density_meas 7.83
_refine_ls_R_factor_all 0.062
_cod_original_formula_sum 'Gd.29 O3 Ta.87 W.13'
_cod_database_code 1001055
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Gd1 Gd3+ 1 e 0. 0.5 0. 0.58 0 d
Ta1 Ta5+ 2 p 0.5 0.246 0.5 0.87 0 d
W1 W6+ 2 p 0.5 0.246 0.5 0.13 0 d
O1 O2- 1 d 0.5 0. 0.5 1. 0 d
O2 O2- 1 h 0.5 0.5 0.5 1. 0 d
O3 O2- 2 o 0.5 0.246 0. 1. 0 d
O4 O2- 2 o -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3.000
Ta5+ 5.000
W6+ 6.000
O2- -2.000
|
1001056.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001056
loop_
_publ_author_name
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Sur de nouvelles phases non stoechiometriques de type Perovskite Gd~x~
(Ta~3x~ W~1-3x~) O~3~
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 509
_journal_page_last 516
_journal_paper_doi 10.1016/0022-1902(72)80429-9
_journal_volume 34
_journal_year 1972
_chemical_formula_structural 'Gd.07 (Ta.21 W.79) O3'
_chemical_formula_sum 'Gd0.07 O3 Ta0.21 W0.79'
_chemical_name_systematic
;
Gadolinium tantalum tungsten oxide (0.1/0.2/0.8/3)
;
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.326
_cell_length_b 5.383
_cell_length_c 3.786
_cell_volume 108.5
_exptl_crystal_density_meas 7.45
_refine_ls_R_factor_all 0.087
_cod_original_formula_sum 'Gd.07 O3 Ta.21 W.79'
_cod_database_code 1001056
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Gd1 Gd3+ 2 a 0. 0. 0. 0.07 0 d
Ta1 Ta5+ 2 c 0.5 0. 0.5 0.21 0 d
W1 W6+ 2 c 0.5 0. 0.5 0.79 0 d
O1 O2- 2 b 0.5 0. 0. 1. 0 d
O2 O2- 4 f 0.25 0.25 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3.000
Ta5+ 5.000
W6+ 6.000
O2- -2.000
|
1001057.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001057
loop_
_publ_author_name
'Michel, C'
'Raveau, B'
_publ_section_title
;
Etude de la distribution des Ions thallium dans les pyrochlores non
stoechiometriques Tl~1+x~ (Ta~1+x~ W~1-x~) O~6~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 451
_journal_page_last 458
_journal_paper_doi 10.1016/0025-5408(73)90049-4
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Tl1.75 (Ta1.75 W.25 ) O6'
_chemical_formula_sum 'O6 Ta1.75 Tl1.75 W0.25'
_chemical_name_systematic
;
Thallium tantalum tungsten oxide (1.8/1.8/0.3/6)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.5
_cell_length_b 10.5
_cell_length_c 10.5
_cell_volume 1157.6
_refine_ls_R_factor_all 0.075
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'O6 Ta1.75 Tl1.75 W.25'
_cod_database_code 1001057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 8 b 0.375 0.375 0.375 0.0725 0 d
Tl2 Tl1+ 32 e 0.483 0.483 0.483 0.4194 0 d
Ta1 Ta5+ 16 c 0. 0. 0. 0.875 0 d
W1 W6+ 16 c 0. 0. 0. 0.125 0 d
O1 O2- 48 f 0.303 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ta5+ 5.000
W6+ 6.000
O2- -2.000
|
1001058.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001058
loop_
_publ_author_name
'Michel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores A Sb W O~6~ (A = K, Rb, Cs, Tl)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 201
_journal_page_last 210
_journal_paper_doi 10.1016/0025-5408(73)90173-6
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'K Sb W O6'
_chemical_formula_sum 'K O6 Sb W'
_chemical_name_systematic 'Potassium antimony(V) tungsten oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.234(3)
_cell_length_b 10.234(3)
_cell_length_c 10.234(3)
_cell_volume 1071.9
_exptl_crystal_density_meas 5.38
_refine_ls_R_factor_all 0.06
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001058
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 32 e 0.404 0.404 0.404 0.25 0 d
Sb1 Sb5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.32 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Sb5+ 5.000
W6+ 6.000
O2- -2.000
|
1001059.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001059
loop_
_publ_author_name
'Michel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores A Sb W O~6~ (A = K, Rb, Cs, Tl)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 201
_journal_page_last 210
_journal_paper_doi 10.1016/0025-5408(73)90173-6
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Rb Sb W O6'
_chemical_formula_sum 'O6 Rb Sb W'
_chemical_name_systematic 'Rubidium antimony(V) tungsten oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.245(3)
_cell_length_b 10.245(3)
_cell_length_c 10.245(3)
_cell_volume 1075.3
_exptl_crystal_density_meas 5.95
_refine_ls_R_factor_all 0.033
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001059
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 32 e 0.394 0.394 0.394 0.25 0 d
Sb1 Sb5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.317 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Sb5+ 5.000
W6+ 6.000
O2- -2.000
|
1001060.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001060
loop_
_publ_author_name
'Michel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores A Sb W O~6~ (A = K, Rb, Cs, Tl)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 201
_journal_page_last 210
_journal_paper_doi 10.1016/0025-5408(73)90173-6
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Cs Sb W O6'
_chemical_formula_sum 'Cs O6 Sb W'
_chemical_name_systematic 'Caesium antimony(V) tungsten oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.279(3)
_cell_length_b 10.279(3)
_cell_length_c 10.279(3)
_cell_volume 1086.1
_exptl_crystal_density_meas 6.47
_refine_ls_R_factor_all 0.055
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001060
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 32 e 0.385 0.385 0.385 0.25 0 d
Sb1 Sb5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.322 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Sb5+ 5.000
W6+ 6.000
O2- -2.000
|
1001061.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001061
loop_
_publ_author_name
'Michel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores A Sb W O~6~ (A = K, Rb, Cs, Tl)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 201
_journal_page_last 210
_journal_paper_doi 10.1016/0025-5408(73)90173-6
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Tl Sb W O6'
_chemical_formula_sum 'O6 Sb Tl W'
_chemical_name_systematic 'Thallium antimony(V) tungsten oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.244(3)
_cell_length_b 10.244(3)
_cell_length_c 10.244(3)
_cell_volume 1075.0
_exptl_crystal_density_meas 7.44
_refine_ls_R_factor_all 0.095
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 32 e 0.403 0.403 0.403 0.25 0 d
Sb1 Sb5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.319 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Sb5+ 5.000
W6+ 6.000
O2- -2.000
|
1001062.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001062
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de Nouveaux Pyrochlores A Sb W O~6~ (A = (H~3~ O), (N H~4~) et Ag
Sb W O~6~ (H~2~ O)
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 3095
_journal_page_last 3101
_journal_paper_doi 10.1016/0022-1902(73)80007-7
_journal_volume 35
_journal_year 1973
_chemical_formula_structural '(H3 O) Sb W O6'
_chemical_formula_sum 'H3 O7 Sb W'
_chemical_name_systematic 'Oxonium antimony(V) tungsten oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.278(3)
_cell_length_b 10.278(3)
_cell_length_c 10.278(3)
_cell_volume 1085.7
_exptl_crystal_density_meas 5.1
_refine_ls_R_factor_all 0.071
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001062
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sb1 Sb5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 8 b 0.375 0.375 0.375 1. 3 d
O2 O2- 48 f 0.327 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1001063.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001063
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de Nouveaux Pyrochlores A Sb W O~6~ (A = (H~3~ O), (N H~4~) et Ag
Sb W O~6~ (H~2~ O)
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 3095
_journal_page_last 3101
_journal_paper_doi 10.1016/0022-1902(73)80007-7
_journal_volume 35
_journal_year 1973
_chemical_formula_structural '(N H4) Sb W O6'
_chemical_formula_sum 'H4 N O6 Sb W'
_chemical_name_systematic 'Ammonium antimony(V) tungsten oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.252(3)
_cell_length_b 10.252(3)
_cell_length_c 10.252(3)
_cell_volume 1077.5
_exptl_crystal_density_meas 5.14
_refine_ls_R_factor_all 0.081
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001063
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 8 b 0.375 0.375 0.375 1. 4 d
Sb1 Sb5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.325 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Sb5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1001064.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001064.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001064
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de Nouveaux Pyrochlores A Sb W O~6~ (A = (H~3~ O), (N H~4~) et Ag
Sb W O~6~ (H~2~ O)
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 3095
_journal_page_last 3101
_journal_paper_doi 10.1016/0022-1902(73)80007-7
_journal_volume 35
_journal_year 1973
_chemical_formula_structural 'Ag Sb W O6 (H2 O)'
_chemical_formula_sum 'Ag H2 O7 Sb W'
_chemical_name_systematic 'Silver antimony(V) tungsten oxide hydrate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.303(3)
_cell_length_b 10.303(3)
_cell_length_c 10.303(3)
_cell_volume 1093.7
_exptl_crystal_density_meas 6.38
_refine_ls_R_factor_all 0.048
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H2 Ag O7 Sb W'
_cod_database_code 1001064
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ag1 Ag1+ 16 d 0.5 0.5 0.5 0.5 0 d
Sb1 Sb5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.314 0.125 0.125 1. 0 d
O2 O2- 8 b 0.375 0.375 0.375 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
Sb5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1001065.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001065
loop_
_publ_author_name
'Goreaud, M'
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Synthese et Evolution Structurale de Nouveaux Silicogermanates Ba Ge
(Ge~3-x~ Si~x~) O~9~ de Type Benitoite et de Structure Apparentee
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1205
_journal_page_last 1214
_journal_paper_doi 10.1016/0025-5408(73)90158-X
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Ba Si1.50 Ge2.50 O9'
_chemical_formula_sum 'Ba Ge2.5 O9 Si1.5'
_chemical_name_systematic 'Barium silicate germanate *'
_space_group_IT_number 188
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 188
_symmetry_space_group_name_Hall 'P -6c 2'
_symmetry_space_group_name_H-M 'P -6 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 6.667
_cell_length_b 6.667
_cell_length_c 9.703(5)
_cell_volume 373.5
_exptl_crystal_density_meas 4.5
_refine_ls_R_factor_all 0.113
_cod_database_code 1001065
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.6667 0.3333 0. 1. 0 d
Si1 Si4+ 6 k 0.0993 0.3105 0.25 0.5 0 d
Ge1 Ge4+ 2 c 0.3333 0.6667 0. 1. 0 d
Ge2 Ge4+ 6 k 0.0993 0.3105 0.25 0.5 0 d
O1 O2- 6 k 0.234 0.1882 0.25 1. 0 d
O2 O2- 12 l 0.1129 0.4585 0.1203 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Si4+ 4.000
Ge4+ 4.000
O2- -2.000
|
1001066.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001066
loop_
_publ_author_name
'Goreaud, M'
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Synthese et Evolution Structurale de Nouveaux Silicogermanates Ba Ge
(Ge~3-x~ Si~x~) O~9~ de Type Benitoite et de Structure Apparentee
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1205
_journal_page_last 1214
_journal_paper_doi 10.1016/0025-5408(73)90158-X
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Ba Si.875 Ge3.125 O9'
_chemical_formula_sum 'Ba Ge3.125 O9 Si0.875'
_chemical_name_systematic 'Barium silicate germanate *'
_space_group_IT_number 159
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 159
_symmetry_space_group_name_Hall 'P 3 -2c'
_symmetry_space_group_name_H-M 'P 3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 11.595(5)
_cell_length_b 11.595(5)
_cell_length_c 9.755(5)
_cell_volume 1135.8
_exptl_crystal_density_meas 4.66
_refine_ls_R_factor_all 0.119
_cod_original_formula_sum 'Ba Ge3.125 O9 Si.875'
_cod_database_code 1001066
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 c 0.3333 0.3333 0. 1. 0 d
Si1 Si4+ 6 c 0.1475 0.4963 0.2728 0.2917 0 d
Si2 Si4+ 6 c 0.0405 0.2098 0.2282 0.2917 0 d
Si3 Si4+ 6 c 0.8192 0.2768 0.256 0.2917 0 d
Ge1 Ge4+ 2 a 0. 0. 0. 1. 0 d
Ge2 Ge4+ 2 b 0.3333 0.6667 0. 1. 0 d
Ge3 Ge4+ 2 b 0.3333 0.6667 0.5 1. 0 d
Ge4 Ge4+ 6 c 0.1475 0.4963 0.2728 0.7083 0 d
Ge5 Ge4+ 6 c 0.0405 0.2098 0.2282 0.7083 0 d
Ge6 Ge4+ 6 c 0.8192 0.2768 0.256 0.7083 0 d
O1 O2- 6 c 0.1741 0.368 0.24 1. 0 d
O2 O2- 6 c 0.8632 0.1642 0.25 1. 0 d
O3 O2- 6 c 0.9725 0.4203 0.2176 1. 0 d
O4 O2- 6 c 0.2 0.6058 0.124 1. 0 d
O5 O2- 6 c 0.176 0.5995 0.4084 1. 0 d
O6 O2- 6 c 0.752 0.2607 0.103 1. 0 d
O7 O2- 6 c 0.6925 0.2097 0.394 1. 0 d
O8 O2- 6 c 0.0747 0.1507 0.0946 1. 0 d
O9 O2- 6 c 0.0947 0.1707 0.3922 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Si4+ 4.000
Ge4+ 4.000
O2- -2.000
|
1001067.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001067
loop_
_publ_author_name
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Les Perovskites (Ca~1-x~ Sr~x~) (Ca~.3333~ Nb~.6667~) O~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 222
_journal_paper_doi 10.1016/0022-4596(79)90073-2
_journal_volume 28
_journal_year 1979
_chemical_formula_structural 'Ca.75 Sr.25 Ca.3333 Nb.6667 O3'
_chemical_formula_sum 'Ca1.0833 Nb0.6667 O3 Sr0.25'
_chemical_name_systematic
;
CALCIUM STRONTIUM NIOBIUM OXIDE (1.1/0.3/0.7/3)
;
_cell_angle_alpha 90
_cell_angle_beta 90.783
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 9.84
_cell_length_b 5.583
_cell_length_c 14.176
_cell_volume 778.7
_exptl_crystal_density_meas 4.49
_cod_original_formula_sum 'Ca1.0833 Nb.6667 O3 Sr.25'
_cod_database_code 1001067
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1001068.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001068
loop_
_publ_author_name
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Les Perovskites (Ca~1-x~ Sr~x~) (Ca~.3333~ Nb~.6667~) O~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 222
_journal_paper_doi 10.1016/0022-4596(79)90073-2
_journal_volume 28
_journal_year 1979
_chemical_formula_structural 'Ca.25 Sr.75 Ca.3333 Nb.6667 O3'
_chemical_formula_sum 'Ca0.5833 Nb0.6667 O3 Sr0.75'
_chemical_name_systematic
;
CALCIUM STRONTIUM NIOBIUM OXIDE (0.6/0.8/0.7/3)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 9.99
_cell_length_b 5.73
_cell_length_c 14.16
_cell_volume 810.6
_exptl_crystal_density_meas 4.9
_cod_original_formula_sum 'Ca.5833 Nb.6667 O3 Sr.75'
_cod_database_code 1001068
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1001069.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001069
loop_
_publ_author_name
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Les Perovskites (Ca~1-x~ Sr~x~) (Ca~.3333~ Nb~.6667~) O~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 222
_journal_paper_doi 10.1016/0022-4596(79)90073-2
_journal_volume 28
_journal_year 1979
_chemical_formula_structural 'Ca.90 Sr.10 Ca.3333 Nb.6667 O3'
_chemical_formula_sum 'Ca1.2333 Nb0.6667 O3 Sr0.1'
_chemical_name_systematic
;
CALCIUM STRONTIUM NIOBIUM OXIDE (1.2/0.1/0.7/3)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 32
_cell_length_a 11.54
_cell_length_b 16.04
_cell_length_c 11.18
_cell_volume 2069.4
_exptl_crystal_density_meas 4.28
_cod_original_formula_sum 'Ca1.2333 Nb.6667 O3 Sr.1'
_cod_database_code 1001069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1001070.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001070
loop_
_publ_author_name
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Les Perovskites (Ca~1-x~ Sr~x~) (Ca~.3333~ Nb~.6667~) O~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 222
_journal_paper_doi 10.1016/0022-4596(79)90073-2
_journal_volume 28
_journal_year 1979
_chemical_formula_structural '(Ca.75 Sr.25) (Ca.3333 Nb.6667) O3'
_chemical_formula_sum 'Ca1.0833 Nb0.6667 O3 Sr0.25'
_chemical_name_systematic
;
Calcium strontium niobium oxide (1.1/0.3/0.7/3)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.778
_cell_length_b 8.052
_cell_length_c 5.63
_cell_volume 261.9
_exptl_crystal_density_meas 4.52
_cod_original_formula_sum 'Ca1.0833 Nb.6667 O3 Sr.25'
_cod_database_code 1001070
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1001071.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001071
loop_
_publ_author_name
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Les Perovskites (Ca~1-x~ Sr~x~) (Ca~.3333~ Nb~.6667~) O~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 222
_journal_paper_doi 10.1016/0022-4596(79)90073-2
_journal_volume 28
_journal_year 1979
_chemical_formula_structural '(Ca.25 Sr.75) (Ca.3333 Nb.6667) O3'
_chemical_formula_sum 'Ca0.5833 Nb0.6667 O3 Sr0.75'
_chemical_name_systematic
;
CALCIUM STRONTIUM NIOBIUM OXIDE (0.6/0.8/0.7/3)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.14
_cell_length_b 8.14
_cell_length_c 8.147
_cell_volume 539.8
_exptl_crystal_density_meas 4.94
_cod_original_formula_sum 'Ca.5833 Nb.6667 O3 Sr.75'
_cod_database_code 1001071
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1001072.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001072
loop_
_publ_author_name
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Les Perovskites (Ca~1-x~ Sr~x~) (Ca~.3333~ Nb~.6667~) O~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 222
_journal_paper_doi 10.1016/0022-4596(79)90073-2
_journal_volume 28
_journal_year 1979
_chemical_formula_structural 'Sr (Ca.3333 Nb.6667) O3'
_chemical_formula_sum 'Ca0.3333 Nb0.6667 O3 Sr'
_chemical_name_systematic
;
STRONTIUM CALCIUM NIOBIUM OXIDE (1/0.3/0.7/3)
;
_space_group_IT_number 81
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 81
_symmetry_space_group_name_Hall 'P -4'
_symmetry_space_group_name_H-M 'P -4'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.19
_cell_length_b 8.19
_cell_length_c 8.209
_cell_volume 550.6
_exptl_crystal_density_meas 5.14
_refine_ls_R_factor_all 0.08
_cod_original_formula_sum 'Ca.3333 Nb.6667 O3 Sr'
_cod_database_code 1001072
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
y,-x,-z
-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 h 0.25 0.25 0.255 1. 0 d
Sr2 Sr2+ 4 h 0.25 0.25 0.739 1. 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 0.6667 0 d
Ca2 Ca2+ 1 c 0.5 0.5 0. 0.6667 0 d
Ca3 Ca2+ 2 g 0. 0.5 0.479 0.6667 0 d
Nb1 Nb5+ 1 a 0. 0. 0. 0.3333 0 d
Nb2 Nb5+ 1 c 0.5 0.5 0. 0.3333 0 d
Nb3 Nb5+ 2 g 0. 0.5 0.479 0.3333 0 d
Nb4 Nb5+ 1 b 0. 0. 0.5 1. 0 d
Nb5 Nb5+ 1 d 0.5 0.5 0.5 1. 0 d
Nb6 Nb5+ 2 g 0. 0.5 -0.022 1. 0 d
O1 O2- 2 e 0. 0. 0.2696 1. 0 d
O2 O2- 2 f 0.5 0.5 0.2694 1. 0 d
O3 O2- 2 g 0. 0.5 0.2304 1. 0 d
O4 O2- 2 g 0. 0.5 0.7696 1. 0 d
O5 O2- 4 h 0.248 0.584 0.5 1. 0 d
O6 O2- 4 h 0.23 -0.084 0.5 1. 0 d
O7 O2- 4 h 0.248 -0.084 0. 1. 0 d
O8 O2- 4 h 0.23 0.584 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ca2+ 2.000
Nb5+ 5.000
O2- -2.000
|
1001073.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001073
loop_
_publ_author_name
'Hubert, P H'
'Michel, P'
'Thozet, A'
_publ_section_title
;
Structure du molybdite de neodyme Nd~5~ Mo~3~ O~16~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1779
_journal_page_last 1781
_journal_volume 276
_journal_year 1973
_chemical_formula_structural 'Nd5 Mo3 O16'
_chemical_formula_sum 'Mo3 Nd5 O16'
_chemical_name_systematic 'Pentaneodymium 16-oxotrimolybdate'
_space_group_IT_number 222
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-P 4a 2bc 3'
_symmetry_space_group_name_H-M 'P n -3 n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.99(1)
_cell_length_b 10.99(1)
_cell_length_c 10.99(1)
_cell_volume 1327.4
_exptl_crystal_density_meas 6.28(5)
_refine_ls_R_factor_all 0.15
_cod_original_sg_symbol_H-M 'P n -3 n Z'
_cod_database_code 1001073
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2-y,z
1/2+x,1/2+z,1/2+y
1/2+x,-z,-y
-x,1/2+z,-y
-x,-z,1/2+y
y,z,x
1/2-y,1/2-z,x
y,1/2-z,1/2-x
1/2-y,z,1/2-x
1/2+z,1/2+y,1/2+x
-z,-y,1/2+x
1/2+z,-y,-x
-z,1/2+y,-x
z,x,y
1/2-z,x,1/2-y
1/2-z,1/2-x,y
z,1/2-x,1/2-y
1/2+y,1/2+x,1/2+z
-y,1/2+x,-z
-y,-x,1/2+z
1/2+y,-x,-z
-x,-y,-z
-x,1/2+y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2+y,-z
1/2-x,1/2-z,1/2-y
1/2-x,z,y
x,1/2-z,y
x,z,1/2-y
-y,-z,-x
1/2+y,1/2+z,-x
-y,1/2+z,1/2+x
1/2+y,-z,1/2+x
1/2-z,1/2-y,1/2-x
z,y,1/2-x
1/2-z,y,x
z,1/2-y,x
-z,-x,-y
1/2+z,-x,1/2+y
1/2+z,1/2+x,-y
-z,1/2+x,1/2+y
1/2-y,1/2-x,1/2-z
y,1/2-x,z
y,x,1/2-z
1/2-y,x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 8 c 0. 0. 0. 1. 0 d
Nd2 Nd0 12 e -0.02 0.25 0.25 1. 0 d
Mo1 Mo0 12 d 0. 0.75 0.25 1. 0 d
O1 O0 48 i 0.33 0.07 -0.13 1. 0 d
O2 O0 16 f 0.128 0.128 0.128 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Mo0 0.000
O0 0.000
|
1001074.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001074
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux germanates et silicates de type benitoite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 218
_journal_paper_doi 10.1016/0022-4596(72)90107-7
_journal_volume 4
_journal_year 1972
_chemical_formula_structural 'K Ta Ge3 O9'
_chemical_formula_sum 'Ge3 K O9 Ta'
_chemical_name_systematic 'Potassium tantalum cyclo-trigermanate'
_space_group_IT_number 188
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 188
_symmetry_space_group_name_Hall 'P -6c 2'
_symmetry_space_group_name_H-M 'P -6 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 6.972(5)
_cell_length_b 6.972(5)
_cell_length_c 10.144(5)
_cell_volume 427.0
_refine_ls_R_factor_all 0.08
_cod_database_code 1001074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 e 0.6667 0.3333 0. 1. 0 d
Ta1 Ta5+ 2 c 0.3333 0.6667 0. 1. 0 d
Ge1 Ge4+ 6 k 0.072 0.292 0.25 1. 0 d
O1 O2- 6 k 0.255 0.195 0.25 1. 0 d
O2 O2- 12 l 0.098 0.44 0.11 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ta5+ 5.000
Ge4+ 4.000
O2- -2.000
|
1001075.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001075
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux qermanates et silicates de type benitoite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 218
_journal_paper_doi 10.1016/0022-4596(72)90107-7
_journal_volume 4
_journal_year 1972
_chemical_formula_structural 'Rb Ta Ge3 O9'
_chemical_formula_sum 'Ge3 O9 Rb Ta'
_chemical_name_systematic 'Rubidium tantalum cyclo-trigermanate'
_space_group_IT_number 188
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 188
_symmetry_space_group_name_Hall 'P -6c 2'
_symmetry_space_group_name_H-M 'P -6 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.041(5)
_cell_length_b 7.041(5)
_cell_length_c 10.116(5)
_cell_volume 434.3
_refine_ls_R_factor_all 0.059
_cod_database_code 1001075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 e 0.6667 0.3333 0. 1. 0 d
Ta1 Ta5+ 2 c 0.3333 0.6667 0. 1. 0 d
Ge1 Ge4+ 6 k 0.071 0.289 0.25 1. 0 d
O1 O2- 6 k 0.253 0.193 0.25 1. 0 d
O2 O2- 12 l 0.105 0.45 0.115 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ta5+ 5.000
Ge4+ 4.000
O2- -2.000
|
1001076.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001076
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux germanates et silicates de type benitoite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 218
_journal_paper_doi 10.1016/0022-4596(72)90107-7
_journal_volume 4
_journal_year 1972
_chemical_formula_structural 'Rb Nb Ge3 O9'
_chemical_formula_sum 'Ge3 Nb O9 Rb'
_chemical_name_systematic 'Rubidium niobium cyclo-trigermanate'
_space_group_IT_number 188
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 188
_symmetry_space_group_name_Hall 'P -6c 2'
_symmetry_space_group_name_H-M 'P -6 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.038(5)
_cell_length_b 7.038(5)
_cell_length_c 10.132(5)
_cell_volume 434.6
_refine_ls_R_factor_all 0.074
_cod_database_code 1001076
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 e 0.6667 0.3333 0. 1. 0 d
Nb1 Nb5+ 2 c 0.3333 0.6667 0. 1. 0 d
Ge1 Ge4+ 6 k 0.071 0.289 0.25 1. 0 d
O1 O2- 6 k 0.253 0.193 0.25 1. 0 d
O2 O2- 12 l 0.098 0.44 0.11 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Nb5+ 5.000
Ge4+ 4.000
O2- -2.000
|
1001077.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001077.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001077
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux germanates et silicates de type benitoite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 218
_journal_paper_doi 10.1016/0022-4596(72)90107-7
_journal_volume 4
_journal_year 1972
_chemical_formula_structural 'Tl Ta Ge3 O9'
_chemical_formula_sum 'Ge3 O9 Ta Tl'
_chemical_name_systematic 'Thallium tantalum cyclo-trigermanate'
_space_group_IT_number 188
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 188
_symmetry_space_group_name_Hall 'P -6c 2'
_symmetry_space_group_name_H-M 'P -6 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.036(5)
_cell_length_b 7.036(5)
_cell_length_c 10.124(5)
_cell_volume 434.0
_refine_ls_R_factor_all 0.071
_cod_database_code 1001077
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 2 e 0.6667 0.3333 0. 1. 0 d
Ta1 Ta5+ 2 c 0.3333 0.6667 0. 1. 0 d
Ge1 Ge4+ 6 k 0.071 0.289 0.25 1. 0 d
O1 O2- 6 k 0.253 0.193 0.25 1. 0 d
O2 O2- 12 l 0.098 0.44 0.11 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ta5+ 5.000
Ge4+ 4.000
O2- -2.000
|
1001078.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001078
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux germanates et silicates de type benitoite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 218
_journal_paper_doi 10.1016/0022-4596(72)90107-7
_journal_volume 4
_journal_year 1972
_chemical_formula_structural 'Ba Sn Ge3 O9'
_chemical_formula_sum 'Ba Ge3 O9 Sn'
_chemical_name_systematic 'Barium tin(IV) cyclo-trigermanate'
_space_group_IT_number 188
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 188
_symmetry_space_group_name_Hall 'P -6c 2'
_symmetry_space_group_name_H-M 'P -6 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 6.894(5)
_cell_length_b 6.894(5)
_cell_length_c 10.233(5)
_cell_volume 421.2
_refine_ls_R_factor_all 0.076
_cod_database_code 1001078
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.6667 0.3333 0. 1. 0 d
Sn1 Sn4+ 2 c 0.3333 0.6667 0. 1. 0 d
Ge1 Ge4+ 6 k 0.072 0.295 0.25 1. 0 d
O1 O2- 6 k 0.258 0.197 0.25 1. 0 d
O2 O2- 12 l 0.09 0.439 0.109 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sn4+ 4.000
Ge4+ 4.000
O2- -2.000
|
1001079.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001079
loop_
_publ_author_name
'Goreaud, M'
'Labbe, P H'
'Raveau, B'
_publ_section_title
;
A mixed-valence tungsten oxide of divalent tin: Sn~10~ W~16~ O~46~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 15
_journal_page_last 19
_journal_paper_doi 10.1107/S0567740880002348
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'Sn10 W16 O46'
_chemical_formula_sum 'O46 Sn10 W16'
_chemical_name_systematic 'Tin tungsten oxide (10/16/46)'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.667(4)
_cell_length_b 7.667(4)
_cell_length_c 18.640(4)
_cell_volume 948.9
_exptl_crystal_density_meas 8.62(9)
_refine_ls_R_factor_all 0.06
_cod_database_code 1001079
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn2+ 6 h 0.1928(6) 0.3124(6) 0.25 1. 0 d
Sn2 Sn2+ 4 f 0.3333 0.6667 0.0705(2) 1. 0 d
W1 W4+ 12 i 0.22453(20) 0.05645(20) 0.05991(7) 1. 0 d
W2 W6+ 4 f 0.3333 0.6667 0.67023(12) 1. 0 d
O1 O2- 6 h 0.459(9) 0.301(9) 0.25 1. 0 d
O2 O2- 12 i 0.462(6) 0.131(6) 0.1195(21) 1. 0 d
O3 O2- 12 i 0.129(4) 0.412(4) 0.0060(14) 1. 0 d
O4 O2- 2 b 0. 0. 0. 1. 0 d
O5 O2- 12 i 0.186(4) 0.245(4) 0.1243(12) 1. 0 d
O6 O2- 2 a 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn2+ 2.000
W4+ 4.000
W6+ 6.000
O2- -2.000
|
1001080.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001080
loop_
_publ_author_name
'Goreaud, M'
'Labbe, P H'
'Monier, J C'
'Raveau, B'
_publ_section_title
;
The thallium tungstate Tl~2~ W~4~ O~13~ : A tunnel structure related to
the hexagonal tungsten bronze
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 311
_journal_page_last 319
_journal_paper_doi 10.1016/0022-4596(79)90242-1
_journal_volume 30
_journal_year 1979
_chemical_formula_structural 'Tl2 W4 O13'
_chemical_formula_sum 'O13 Tl2 W4'
_chemical_name_systematic 'Thallium tungsten oxide (2/4/13)'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2b 2a'
_symmetry_space_group_name_H-M 'P m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.327(2)
_cell_length_b 37.864(5)
_cell_length_c 3.840(1)
_cell_volume 1065.3
_refine_ls_R_factor_all 0.087
_cod_database_code 1001080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,-z
-x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,y,z
x,1/2+y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 4 d 0.25 0.00440(9) 0.0586(7) 1. 0 d
W1 W6+ 4 d 0.25 0.16574(6) 0.3845(4) 1. 0 d
Tl2 Tl1+ 8 e 0.2155(5) 0.33484(19) -0.0249(12) 0.5 0 d
W2 W6+ 8 e 0.5059(2) 0.08219(4) 0.5095(5) 1. 0 d
W3 W6+ 4 c 0.5 0.25 0.5248(6) 1. 0 d
O1 O2- 4 d 0.25 0.0711(12) 0.4261(116) 1. 0 d
O2 O2- 8 e 0.0547(80) 0.1328(15) 0.5191(110) 0.5 0 d
O3 O2- 8 e 0.0730(85) 0.1318(16) 0.3691(136) 0.5 0 d
O4 O2- 8 e -0.0508(78) 0.0374(16) 0.5137(132) 0.5 0 d
O5 O2- 8 e -0.0611(85) 0.0367(17) 0.3682(154) 0.5 0 d
O6 O2- 8 e 0.0760(78) 0.2031(16) 0.5360(187) 0.5 0 d
O7 O2- 8 e 0.0740(87) 0.2047(16) 0.3733(128) 0.5 0 d
O8 O2- 4 d 0.25 0.2655(12) 0.4277(120) 1. 0 d
O9 O2- 4 d 0.25 0.3983(12) 0.4516(113) 1. 0 d
O10 O2- 8 e 0.1933(73) 0.1694(18) -0.0806(136) 0.5 0 d
O11 O2- 8 e 0.4889(80) 0.0953(15) -0.0157(173) 0.5 0 d
O12 O2- 8 e 0.5096(81) 0.0793(15) -0.0157(173) 0.5 0 d
O13 O2- 8 e 0.4883(81) 0.2414(15) -0.0448(124) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
W6+ 6.000
O2- -2.000
|
1001081.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001081
loop_
_publ_author_name
'Rebbah, A'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Nonstoichiometric oxides with a layer structure: The compounds A~1-
x~(Ti~1-x~ M~1+x~) O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 321
_journal_page_last 328
_journal_paper_doi 10.1016/0022-4596(80)90094-8
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'K Ti Nb O5'
_chemical_formula_sum 'K Nb O5 Ti'
_chemical_name_systematic 'Potassium titanium niobium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.447
_cell_length_b 3.797
_cell_length_c 18.431
_cell_volume 451.2
_exptl_crystal_density_meas 3.83
_refine_ls_R_factor_all 0.064
_cod_database_code 1001081
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 c 0.791(1) 0.25 0.8040(3) 1. 0 d
Ti1 Ti4+ 4 c 0.323(1) 0.25 0.0314(3) 0.75 0 d
Ti2 Ti4+ 4 c 0.764(1) 0.25 0.1112(2) 0.25 0 d
Nb1 Nb5+ 4 c 0.764(1) 0.25 0.1112(2) 0.75 0 d
Nb2 Nb5+ 4 c 0.323(1) 0.25 0.0314(3) 0.25 0 d
O1 O2- 4 c 0.088(4) 0.25 0.078(1) 1. 0 d
O2 O2- 4 c 0.668(3) 0.25 0.002(1) 1. 0 d
O3 O2- 4 c 0.464(3) 0.25 0.119(1) 1. 0 d
O4 O2- 4 c 0.828(3) 0.25 0.207(1) 1. 0 d
O5 O2- 4 c 0.234(5) 0.25 0.923(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001082.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001082.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001082
loop_
_publ_author_name
'Rebbah, A'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Nonstoichiometric oxides with a layer structure: The compounds A~1-x~
(Ti~1-x~ M~1+x~) O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 321
_journal_page_last 328
_journal_paper_doi 10.1016/0022-4596(80)90094-8
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'K0.85 Ti0.85 Nb1.15 O5'
_chemical_formula_sum 'K0.85 Nb1.15 O5 Ti0.85'
_chemical_name_systematic
;
Potassium titanium niobium oxide (0.9/0.9/1.2/5)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.474
_cell_length_b 3.8
_cell_length_c 18.765
_cell_volume 461.6
_exptl_crystal_density_meas 3.76
_refine_ls_R_factor_all 0.064
_cod_original_formula_sum 'K.85 Nb1.15 O5 Ti.85'
_cod_database_code 1001082
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 c 0.794(2) 0.25 0.8042(4) 0.85 0 d
Ti1 Ti4+ 4 c 0.317(1) 0.25 0.0351(3) 0.51 0 d
Nb1 Nb5+ 4 c 0.317(1) 0.25 0.0351(3) 0.49 0 d
Ti2 Ti4+ 4 c 0.769(1) 0.25 0.1105(2) 0.34 0 d
Nb2 Nb5+ 4 c 0.769(1) 0.25 0.1105(2) 0.66 0 d
O1 O2- 4 c 0.069(3) 0.25 0.081(1) 1. 0 d
O2 O2- 4 c 0.644(3) 0.25 -0.002(1) 1. 0 d
O3 O2- 4 c 0.460(2) 0.25 0.125(1) 1. 0 d
O4 O2- 4 c 0.837(4) 0.25 0.210(1) 1. 0 d
O5 O2- 4 c 0.221(5) 0.25 0.924(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001083.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001083
loop_
_publ_author_name
'Rebbah, A'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Nonstoichiometric oxides with a layer structure: The compounds A~1-x~
(Ti~1-x~ M~1+x~) O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 321
_journal_page_last 328
_journal_paper_doi 10.1016/0022-4596(80)90094-8
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'Rb Ti Nb O5'
_chemical_formula_sum 'Nb O5 Rb Ti'
_chemical_name_systematic 'Rubidium titanium niobium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.472
_cell_length_b 3.814
_cell_length_c 18.943
_cell_volume 467.6
_exptl_crystal_density_meas 4.32
_refine_ls_R_factor_all 0.073
_cod_database_code 1001083
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 c 0.799(1) 0.25 0.8032(3) 1. 0 d
Ti1 Ti4+ 4 c 0.312(2) 0.25 0.0354(5) 0.8 0 d
Nb1 Nb5+ 4 c 0.312(2) 0.25 0.0354(5) 0.2 0 d
Ti2 Ti4+ 4 c 0.765(1) 0.25 0.1063(3) 0.2 0 d
Nb2 Nb5+ 4 c 0.765(1) 0.25 0.1063(3) 0.8 0 d
O1 O2- 4 c 0.045(6) 0.25 0.060(2) 1. 0 d
O2 O2- 4 c 0.623(4) 0.25 0.004(1) 1. 0 d
O3 O2- 4 c 0.458(6) 0.25 0.116(1) 1. 0 d
O4 O2- 4 c 0.808(6) 0.25 0.203(1) 1. 0 d
O5 O2- 4 c 0.198(7) 0.25 0.928(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001084.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001084.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001084
loop_
_publ_author_name
'Rebbah, A'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Nonstoichiometric oxides with a layer structure: The compounds A~1-x~
(Ti~1-x~ M~1+x~) O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 321
_journal_page_last 328
_journal_paper_doi 10.1016/0022-4596(80)90094-8
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'Rb0.85 Ti0.85 Nb1.15 O5'
_chemical_formula_sum 'Nb1.15 O5 Rb0.85 Ti0.85'
_chemical_name_systematic
;
Rubidium titanium niobium oxide (0.9/0.9/1.2/5)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.499
_cell_length_b 3.812
_cell_length_c 19.36
_cell_volume 479.6
_exptl_crystal_density_meas 4.24
_refine_ls_R_factor_all 0.066
_cod_original_formula_sum 'Nb1.15 O5 Rb.85 Ti.85'
_cod_database_code 1001084
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 c 0.778(2) 0.25 0.8015(5) 0.85 0 d
Ti1 Ti4+ 4 c 0.307(2) 0.25 0.0292(7) 0.51 0 d
Nb1 Nb5+ 4 c 0.307(2) 0.25 0.0292(7) 0.49 0 d
Ti2 Ti4+ 4 c 0.766(2) 0.25 0.1063(3) 0.34 0 d
Nb2 Nb5+ 4 c 0.766(2) 0.25 0.1063(3) 0.66 0 d
O1 O2- 4 c 0.064(5) 0.25 0.073(1) 1. 0 d
O2 O2- 4 c 0.650(5) 0.25 -0.002(1) 1. 0 d
O3 O2- 4 c 0.472(5) 0.25 0.116(1) 1. 0 d
O4 O2- 4 c 0.795(1) 0.25 0.201(1) 1. 0 d
O5 O2- 4 c 0.223(6) 0.25 0.922(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001085.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001085.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001085
loop_
_publ_author_name
'Rebbah, A'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Nonstoichiometric oxides with a layer structure: The comnounds A~1-x~
(Ti~1-x~ M~1+x~) O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 321
_journal_page_last 328
_journal_paper_doi 10.1016/0022-4596(80)90094-8
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'Tl Ti Nb O5'
_chemical_formula_sum 'Nb O5 Ti Tl'
_chemical_name_systematic 'Thallium titanium niobium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.456
_cell_length_b 3.806
_cell_length_c 18.844
_cell_volume 463.0
_exptl_crystal_density_meas 6.11
_refine_ls_R_factor_all 0.063
_cod_database_code 1001085
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 4 c 0.773(1) 0.25 0.8024(2) 1. 0 d
Ti1 Ti4+ 4 c 0.313(2) 0.25 0.0339(6) 0.8 0 d
Nb1 Nb5+ 4 c 0.313(2) 0.25 0.0339(6) 0.2 0 d
Ti2 Ti4+ 4 c 0.766(3) 0.25 0.1082(3) 0.2 0 d
Nb2 Nb5+ 4 c 0.766(3) 0.25 0.1082(3) 0.8 0 d
O1 O2- 4 c 0.059(7) 0.25 0.069(3) 1. 0 d
O2 O2- 4 c 0.645(5) 0.25 0.00112 1. 0 d
O3 O2- 4 c 0.469(6) 0.25 0.119(2) 1. 0 d
O4 O2- 4 c 0.823(3) 0.25 0.204(1) 1. 0 d
O5 O2- 4 c 0.230(5) 0.25 0.920(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001086.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001086
loop_
_publ_author_name
'Rebbah, A'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Nonstoichiometric oxides with a layer structure: The comoounds A~1-x~
(Ti~1-x~ M~1+x~) O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 321
_journal_page_last 328
_journal_paper_doi 10.1016/0022-4596(80)90094-8
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'Tl0.90 Ti0.90 Nb1.10 O5'
_chemical_formula_sum 'Nb1.1 O5 Ti0.9 Tl0.9'
_chemical_name_systematic
;
Thallium titanium niobium oxide (.9/.9/1.1/5)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.457
_cell_length_b 3.799
_cell_length_c 18.919
_cell_volume 464.1
_exptl_crystal_density_meas 5.88
_refine_ls_R_factor_all 0.065
_cod_original_formula_sum 'Nb1.1 O5 Ti.9 Tl.9'
_cod_database_code 1001086
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 4 c 0.783(2) 0.25 0.8017(4) 0.9 0 d
Ti1 Ti4+ 4 c 0.325(5) 0.25 0.0333(7) 0.68 0 d
Nb1 Nb5+ 4 c 0.325(5) 0.25 0.0333(7) 0.32 0 d
Ti2 Ti4+ 4 c 0.751(2) 0.25 0.1081(3) 0.22 0 d
Nb2 Nb5+ 4 c 0.751(2) 0.25 0.1081(3) 0.78 0 d
O1 O2- 4 c 0.075(6) 0.25 0.069(3) 1. 0 d
O2 O2- 4 c 0.662(5) 0.25 0.005(3) 1. 0 d
O3 O2- 4 c 0.461(6) 0.25 0.119(3) 1. 0 d
O4 O2- 4 c 0.821(5) 0.25 0.202(3) 1. 0 d
O5 O2- 4 c 0.245(6) 0.25 0.922(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001087.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001087
loop_
_publ_author_name
'Rebbah, A'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Nonstoichiometric oxides with a layer structure: The compounds A~1-x~
(Ti~1-x~ M~1+x~) O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 321
_journal_page_last 328
_journal_paper_doi 10.1016/0022-4596(80)90094-8
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'K Ti Ta O5'
_chemical_formula_sum 'K O5 Ta Ti'
_chemical_name_systematic 'Potassium titanium tantalum oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.437
_cell_length_b 3.797
_cell_length_c 18.474
_cell_volume 451.5
_exptl_crystal_density_meas 5.1
_refine_ls_R_factor_all 0.068
_cod_database_code 1001087
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 c 0.794(2) 0.25 0.8112(8) 1. 0 d
Ti1 Ti4+ 4 c 0.329(2) 0.25 0.0308(6) 0.75 0 d
Ta1 Ta5+ 4 c 0.329(2) 0.25 0.0308(6) 0.25 0 d
Ti2 Ti4+ 4 c 0.763(2) 0.25 0.1097(2) 0.25 0 d
Ta2 Ta5+ 4 c 0.763(2) 0.25 0.1097(2) 0.75 0 d
O1 O2- 4 c 0.069(6) 0.25 0.059(3) 1. 0 d
O2 O2- 4 c 0.669(5) 0.25 -0.008(3) 1. 0 d
O3 O2- 4 c 0.466(6) 0.25 0.110(2) 1. 0 d
O4 O2- 4 c 0.903(5) 0.25 0.189(3) 1. 0 d
O5 O2- 4 c 0.279(7) 0.25 0.923(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ti4+ 4.000
Ta5+ 5.000
O2- -2.000
|
1001088.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001088.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001088
loop_
_publ_author_name
'Rebbah, A'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Nonstoichiometric oxides with a layer structure: The compounds A~1-x~
(Ti~1-x~ M~1+x~) O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 321
_journal_page_last 328
_journal_paper_doi 10.1016/0022-4596(80)90094-8
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'Rb Ti Ta O5'
_chemical_formula_sum 'O5 Rb Ta Ti'
_chemical_name_systematic 'Rubidium titanium tantalum oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.451
_cell_length_b 3.812
_cell_length_c 19.
_cell_volume 467.2
_exptl_crystal_density_meas 5.63
_refine_ls_R_factor_all 0.071
_cod_database_code 1001088
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 c 0.798(1) 0.25 0.8033(3) 1. 0 d
Ti1 Ti4+ 4 c 0.317(1) 0.25 0.0338(4) 0.75 0 d
Ta1 Ta5+ 4 c 0.317(1) 0.25 0.0338(4) 0.25 0 d
Ti2 Ti4+ 4 c 0.765(1) 0.25 0.1071(2) 0.25 0 d
Ta2 Ta5+ 4 c 0.765(1) 0.25 0.1071(2) 0.75 0 d
O1 O2- 4 c 0.057(6) 0.25 0.067(2) 1. 0 d
O2 O2- 4 c 0.619(4) 0.25 -0.002(1) 1. 0 d
O3 O2- 4 c 0.470(5) 0.25 0.118(2) 1. 0 d
O4 O2- 4 c 0.799(5) 0.25 0.203(1) 1. 0 d
O5 O2- 4 c 0.197(7) 0.25 0.928(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ti4+ 4.000
Ta5+ 5.000
O2- -2.000
|
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