sync: add rawdata/all_randomized_cifs/4ie.cif from GitHub

rawdata/all_randomized_cifs/4ie.cif

@@ -0,0 +1,128 @@
+# generated using pymatgen
+data_Li47.28La24Zr16Ga4.56O94.368F1.632
+_symmetry_space_group_name_H-M   Ia-3d
+_cell_length_a   12.96891000
+_cell_length_b   12.96891000
+_cell_length_c   12.96891000
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   230
+_chemical_formula_structural   Li47.28La24Zr16Ga4.56O94.368F1.632
+_chemical_formula_sum   'Li47.28 La24 Zr16 Ga4.56 O94.368 F1.632'
+_cell_volume   2181.27503688
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+  2  '-x, -y, -z'
+  3  '-y+1/4, x+3/4, z+1/4'
+  4  'y+1/4, -x+3/4, -z+1/4'
+  5  '-x+1/2, -y, z+1/2'
+  6  'x+1/2, y, -z+1/2'
+  7  'y+1/4, -x+1/4, z+3/4'
+  8  '-y+1/4, x+1/4, -z+3/4'
+  9  'x, -y, -z+1/2'
+  10  '-x, y, z+1/2'
+  11  '-y+1/4, -x+1/4, -z+1/4'
+  12  'y+1/4, x+1/4, z+1/4'
+  13  '-x+1/2, y, -z'
+  14  'x+1/2, -y, z'
+  15  'y+1/4, x+3/4, -z+3/4'
+  16  '-y+1/4, -x+3/4, z+3/4'
+  17  'z, x, y'
+  18  '-z, -x, -y'
+  19  'z+1/4, -y+1/4, x+3/4'
+  20  '-z+1/4, y+1/4, -x+3/4'
+  21  'z+1/2, -x+1/2, -y'
+  22  '-z+1/2, x+1/2, y'
+  23  'z+3/4, y+1/4, -x+1/4'
+  24  '-z+3/4, -y+1/4, x+1/4'
+  25  '-z+1/2, x, -y'
+  26  'z+1/2, -x, y'
+  27  '-z+1/4, -y+1/4, -x+1/4'
+  28  'z+1/4, y+1/4, x+1/4'
+  29  '-z, -x+1/2, y'
+  30  'z, x+1/2, -y'
+  31  '-z+3/4, y+1/4, x+3/4'
+  32  'z+3/4, -y+1/4, -x+3/4'
+  33  'y, z, x'
+  34  '-y, -z, -x'
+  35  'x+3/4, z+1/4, -y+1/4'
+  36  '-x+3/4, -z+1/4, y+1/4'
+  37  '-y, z+1/2, -x+1/2'
+  38  'y, -z+1/2, x+1/2'
+  39  '-x+1/4, z+3/4, y+1/4'
+  40  'x+1/4, -z+3/4, -y+1/4'
+  41  '-y, -z+1/2, x'
+  42  'y, z+1/2, -x'
+  43  '-x+1/4, -z+1/4, -y+1/4'
+  44  'x+1/4, z+1/4, y+1/4'
+  45  'y, -z, -x+1/2'
+  46  '-y, z, x+1/2'
+  47  'x+3/4, -z+3/4, y+1/4'
+  48  '-x+3/4, z+3/4, -y+1/4'
+  49  'x+1/2, y+1/2, z+1/2'
+  50  '-x+1/2, -y+1/2, -z+1/2'
+  51  '-y+3/4, x+1/4, z+3/4'
+  52  'y+3/4, -x+1/4, -z+3/4'
+  53  '-x, -y+1/2, z'
+  54  'x, y+1/2, -z'
+  55  'y+3/4, -x+3/4, z+1/4'
+  56  '-y+3/4, x+3/4, -z+1/4'
+  57  'x+1/2, -y+1/2, -z'
+  58  '-x+1/2, y+1/2, z'
+  59  '-y+3/4, -x+3/4, -z+3/4'
+  60  'y+3/4, x+3/4, z+3/4'
+  61  '-x, y+1/2, -z+1/2'
+  62  'x, -y+1/2, z+1/2'
+  63  'y+3/4, x+1/4, -z+1/4'
+  64  '-y+3/4, -x+1/4, z+1/4'
+  65  'z+1/2, x+1/2, y+1/2'
+  66  '-z+1/2, -x+1/2, -y+1/2'
+  67  'z+3/4, -y+3/4, x+1/4'
+  68  '-z+3/4, y+3/4, -x+1/4'
+  69  'z, -x, -y+1/2'
+  70  '-z, x, y+1/2'
+  71  'z+1/4, y+3/4, -x+3/4'
+  72  '-z+1/4, -y+3/4, x+3/4'
+  73  '-z, x+1/2, -y+1/2'
+  74  'z, -x+1/2, y+1/2'
+  75  '-z+3/4, -y+3/4, -x+3/4'
+  76  'z+3/4, y+3/4, x+3/4'
+  77  '-z+1/2, -x, y+1/2'
+  78  'z+1/2, x, -y+1/2'
+  79  '-z+1/4, y+3/4, x+1/4'
+  80  'z+1/4, -y+3/4, -x+1/4'
+  81  'y+1/2, z+1/2, x+1/2'
+  82  '-y+1/2, -z+1/2, -x+1/2'
+  83  'x+1/4, z+3/4, -y+3/4'
+  84  '-x+1/4, -z+3/4, y+3/4'
+  85  '-y+1/2, z, -x'
+  86  'y+1/2, -z, x'
+  87  '-x+3/4, z+1/4, y+3/4'
+  88  'x+3/4, -z+1/4, -y+3/4'
+  89  '-y+1/2, -z, x+1/2'
+  90  'y+1/2, z, -x+1/2'
+  91  '-x+3/4, -z+3/4, -y+3/4'
+  92  'x+3/4, z+3/4, y+3/4'
+  93  'y+1/2, -z+1/2, -x'
+  94  '-y+1/2, z+1/2, x'
+  95  'x+1/4, -z+1/4, y+3/4'
+  96  '-x+1/4, z+1/4, -y+3/4'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Li  Li0  96  0.06290000  0.15090000  0.83010000  0.29
+  La  La1  24  0.00000000  0.25000000  0.12500000  1.0
+  Li  Li2  24  0.00000000  0.25000000  0.37500000  0.81
+  Ga  Ga3  24  0.00000000  0.25000000  0.37500000  0.19
+  Zr  Zr4  16  0.00000000  0.00000000  0.00000000  1.0
+  O  O5  96  0.03189000  0.05466000  0.64977000  0.983
+  F  F6  96  0.03189000  0.05466000  0.64977000  0.017