sync: add rawdata/all_randomized_cifs/1kq.cif from GitHub

rawdata/all_randomized_cifs/1kq.cif

@@ -0,0 +1,129 @@
+# generated using pymatgen
+data_Li24.024P4Se2.8S17.2Br4
+_symmetry_space_group_name_H-M   F-43m
+_cell_length_a   10.02650700
+_cell_length_b   10.02650700
+_cell_length_c   10.02650700
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   216
+_chemical_formula_structural   Li24.024P4Se2.8S17.2Br4
+_chemical_formula_sum   'Li24.024 P4 Se2.8 S17.2 Br4'
+_cell_volume   1007.97319726
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+  2  'y, -x, -z'
+  3  '-x, -y, z'
+  4  '-y, x, -z'
+  5  'x, -y, -z'
+  6  'y, x, z'
+  7  '-x, y, -z'
+  8  '-y, -x, z'
+  9  'z, x, y'
+  10  '-z, y, -x'
+  11  'z, -x, -y'
+  12  '-z, -y, x'
+  13  '-z, x, -y'
+  14  'z, y, x'
+  15  '-z, -x, y'
+  16  'z, -y, -x'
+  17  'y, z, x'
+  18  '-x, -z, y'
+  19  '-y, z, -x'
+  20  'x, -z, -y'
+  21  '-y, -z, x'
+  22  'x, z, y'
+  23  'y, -z, -x'
+  24  '-x, z, -y'
+  25  'x+1/2, y+1/2, z'
+  26  'y+1/2, -x+1/2, -z'
+  27  '-x+1/2, -y+1/2, z'
+  28  '-y+1/2, x+1/2, -z'
+  29  'x+1/2, -y+1/2, -z'
+  30  'y+1/2, x+1/2, z'
+  31  '-x+1/2, y+1/2, -z'
+  32  '-y+1/2, -x+1/2, z'
+  33  'z+1/2, x+1/2, y'
+  34  '-z+1/2, y+1/2, -x'
+  35  'z+1/2, -x+1/2, -y'
+  36  '-z+1/2, -y+1/2, x'
+  37  '-z+1/2, x+1/2, -y'
+  38  'z+1/2, y+1/2, x'
+  39  '-z+1/2, -x+1/2, y'
+  40  'z+1/2, -y+1/2, -x'
+  41  'y+1/2, z+1/2, x'
+  42  '-x+1/2, -z+1/2, y'
+  43  '-y+1/2, z+1/2, -x'
+  44  'x+1/2, -z+1/2, -y'
+  45  '-y+1/2, -z+1/2, x'
+  46  'x+1/2, z+1/2, y'
+  47  'y+1/2, -z+1/2, -x'
+  48  '-x+1/2, z+1/2, -y'
+  49  'x+1/2, y, z+1/2'
+  50  'y+1/2, -x, -z+1/2'
+  51  '-x+1/2, -y, z+1/2'
+  52  '-y+1/2, x, -z+1/2'
+  53  'x+1/2, -y, -z+1/2'
+  54  'y+1/2, x, z+1/2'
+  55  '-x+1/2, y, -z+1/2'
+  56  '-y+1/2, -x, z+1/2'
+  57  'z+1/2, x, y+1/2'
+  58  '-z+1/2, y, -x+1/2'
+  59  'z+1/2, -x, -y+1/2'
+  60  '-z+1/2, -y, x+1/2'
+  61  '-z+1/2, x, -y+1/2'
+  62  'z+1/2, y, x+1/2'
+  63  '-z+1/2, -x, y+1/2'
+  64  'z+1/2, -y, -x+1/2'
+  65  'y+1/2, z, x+1/2'
+  66  '-x+1/2, -z, y+1/2'
+  67  '-y+1/2, z, -x+1/2'
+  68  'x+1/2, -z, -y+1/2'
+  69  '-y+1/2, -z, x+1/2'
+  70  'x+1/2, z, y+1/2'
+  71  'y+1/2, -z, -x+1/2'
+  72  '-x+1/2, z, -y+1/2'
+  73  'x, y+1/2, z+1/2'
+  74  'y, -x+1/2, -z+1/2'
+  75  '-x, -y+1/2, z+1/2'
+  76  '-y, x+1/2, -z+1/2'
+  77  'x, -y+1/2, -z+1/2'
+  78  'y, x+1/2, z+1/2'
+  79  '-x, y+1/2, -z+1/2'
+  80  '-y, -x+1/2, z+1/2'
+  81  'z, x+1/2, y+1/2'
+  82  '-z, y+1/2, -x+1/2'
+  83  'z, -x+1/2, -y+1/2'
+  84  '-z, -y+1/2, x+1/2'
+  85  '-z, x+1/2, -y+1/2'
+  86  'z, y+1/2, x+1/2'
+  87  '-z, -x+1/2, y+1/2'
+  88  'z, -y+1/2, -x+1/2'
+  89  'y, z+1/2, x+1/2'
+  90  '-x, -z+1/2, y+1/2'
+  91  '-y, z+1/2, -x+1/2'
+  92  'x, -z+1/2, -y+1/2'
+  93  '-y, -z+1/2, x+1/2'
+  94  'x, z+1/2, y+1/2'
+  95  'y, -z+1/2, -x+1/2'
+  96  '-x, z+1/2, -y+1/2'
+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  48  0.03310891  0.19592208  0.80407792  0.441
+  Li  Li1  24  0.02536539  0.25000000  0.75000000  0.119
+  P  P2  4  0.00000000  0.00000000  0.50000000  1.0
+  S  S3  4  0.25000000  0.25000000  0.75000000  0.55224
+  Se  Se4  4  0.25000000  0.25000000  0.75000000  0.44776
+  S  S5  16  0.11210393  0.11210393  0.38789607  0.93694
+  Se  Se6  16  0.11210393  0.11210393  0.38789607  0.06306
+  Br  Br7  4  0.00000000  0.00000000  0.00000000  1.0