sync: add rawdata/all_randomized_cifs/0fh.cif from GitHub
Browse files
rawdata/all_randomized_cifs/0fh.cif
ADDED
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| 1 |
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# generated using pymatgen
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data_Li7.44Al1.452Ge10.548P18O72
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_symmetry_space_group_name_H-M R-3c
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_cell_length_a 8.26190000
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_cell_length_b 8.26190000
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_cell_length_c 20.56560000
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 90.00000000
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_cell_angle_gamma 120.00000000
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_symmetry_Int_Tables_number 167
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_chemical_formula_structural Li7.44Al1.452Ge10.548P18O72
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_chemical_formula_sum 'Li7.44 Al1.452 Ge10.548 P18 O72'
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_cell_volume 1215.71530557
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_cell_formula_units_Z 1
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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2 '-x, -y, -z'
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| 20 |
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3 '-y, x-y, z'
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| 21 |
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4 'y, -x+y, -z'
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| 22 |
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5 '-x+y, -x, z'
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| 23 |
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6 'x-y, x, -z'
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| 24 |
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7 'y, x, -z+1/2'
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| 25 |
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8 '-y, -x, z+1/2'
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9 'x-y, -y, -z+1/2'
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10 '-x+y, y, z+1/2'
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| 28 |
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11 '-x, -x+y, -z+1/2'
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12 'x, x-y, z+1/2'
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13 'x+2/3, y+1/3, z+1/3'
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| 31 |
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14 '-x+2/3, -y+1/3, -z+1/3'
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15 '-y+2/3, x-y+1/3, z+1/3'
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| 33 |
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16 'y+2/3, -x+y+1/3, -z+1/3'
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| 34 |
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17 '-x+y+2/3, -x+1/3, z+1/3'
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| 35 |
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18 'x-y+2/3, x+1/3, -z+1/3'
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| 36 |
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19 'y+2/3, x+1/3, -z+5/6'
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| 37 |
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20 '-y+2/3, -x+1/3, z+5/6'
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| 38 |
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21 'x-y+2/3, -y+1/3, -z+5/6'
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| 39 |
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22 '-x+y+2/3, y+1/3, z+5/6'
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| 40 |
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23 '-x+2/3, -x+y+1/3, -z+5/6'
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24 'x+2/3, x-y+1/3, z+5/6'
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| 42 |
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25 'x+1/3, y+2/3, z+2/3'
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| 43 |
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26 '-x+1/3, -y+2/3, -z+2/3'
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27 '-y+1/3, x-y+2/3, z+2/3'
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| 45 |
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28 'y+1/3, -x+y+2/3, -z+2/3'
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| 46 |
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29 '-x+y+1/3, -x+2/3, z+2/3'
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30 'x-y+1/3, x+2/3, -z+2/3'
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| 48 |
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31 'y+1/3, x+2/3, -z+1/6'
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| 49 |
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32 '-y+1/3, -x+2/3, z+1/6'
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| 50 |
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33 'x-y+1/3, -y+2/3, -z+1/6'
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| 51 |
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34 '-x+y+1/3, y+2/3, z+1/6'
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| 52 |
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35 '-x+1/3, -x+y+2/3, -z+1/6'
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36 'x+1/3, x-y+2/3, z+1/6'
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loop_
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_atom_site_type_symbol
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| 56 |
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_atom_site_label
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| 57 |
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_atom_site_symmetry_multiplicity
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| 58 |
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_atom_site_fract_x
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| 59 |
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_atom_site_fract_y
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| 60 |
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_atom_site_fract_z
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| 61 |
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_atom_site_occupancy
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| 62 |
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Li Li0 36 0.00656417 0.72662784 0.56191500 0.08
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| 63 |
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Li Li1 6 0.00000000 0.00000000 0.00000000 0.76
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| 64 |
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Ge Ge2 12 0.00000000 0.00000000 0.14801924 0.879
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| 65 |
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Al Al3 12 0.00000000 0.00000000 0.14801924 0.121
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| 66 |
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P P4 18 0.00000000 0.28875112 0.25000000 1.0
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| 67 |
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O O5 36 0.02135873 0.19439559 0.20030013 1.0
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| 68 |
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O O6 36 0.03279885 0.85408815 0.43623841 1.0
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