data_KBiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   8.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBiF4
_chemical_formula_sum   'K4 Bi4 F16'
_cell_volume   390.19
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
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
  K  K20  1  0.45  0.45  0.45  1.0
  K  K21  1  0.35  0.35  0.45  1.0
  K  K22  1  0.45  0.35  0.35  1.0
  K  K23  1  0.35  0.45  0.35  1.0
  Bi  Bi0  1  0.35  0.25  0.35  1.0
  Bi  Bi1  1  0.35  0.35  0.25  1.0
  Bi  Bi2  1  0.25  0.25  0.25  1.0
  Bi  Bi3  1  0.25  0.35  0.35  1.0
  F  F4  1  0.8  0.8  0.22  1.0
  F  F5  1  0.8  0.38  0.8  1.0
  F  F6  1  0.22  0.8  0.8  1.0
  F  F7  1  0.9  0.9  0.9  1.0
  F  F8  1  0.7  0.28  0.7  1.0
  F  F9  1  0.12  0.7  0.7  1.0
  F  F10  1  0.7  0.7  0.12  1.0
  F  F11  1  0.8  0.8  0.8  1.0
  F  F12  1  0.7  0.7  0.7  1.0
  F  F13  1  0.8  0.8  0.38  1.0
  F  F14  1  0.38  0.8  0.8  1.0
  F  F15  1  0.8  0.22  0.8  1.0
  F  F16  1  0.0  0.0  0.0  1.0
  F  F17  1  0.28  0.7  0.7  1.0
  F  F18  1  0.7  0.12  0.7  1.0
  F  F19  1  0.7  0.7  0.28  1.0

data_KBiF4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   20.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBiF4
_chemical_formula_sum   'K12 Bi12 F48'
_cell_volume   1170.57
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  K  K0  9  0.03  0.07  0.62  1.0
  K  K1  3  0.0  0.0  0.55  1.0
  Bi  Bi2  9  0.07  0.03  0.68  1.0
  Bi  Bi3  3  0.0  0.0  0.75  1.0
  F  F4  9  0.05  0.53  0.83  1.0
  F  F5  9  0.05  0.53  0.73  1.0
  F  F6  9  0.19  0.39  0.01  1.0
  F  F7  9  0.19  0.39  0.11  1.0
  F  F8  3  0.0  0.0  0.0  1.0
  F  F9  3  0.0  0.0  0.1  1.0
  F  F10  3  0.0  0.0  0.2  1.0
  F  F11  3  0.0  0.0  0.3  1.0

K K K K Bi Bi Bi Bi F F F F F F F F F F F F F F F F
K K K K Bi Bi Bi Bi F F F F F F F F F F F F F F F F 0 2 o o o 0 1 o o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 4 7 o o o 4 5 o o o 4 6 o o o 5 7 o o o 5 6 o o o 6 7 o o o 8 23 o o o 8 17 o o o 8 11 o o - 8 20 + + o 9 19 o o o 9 16 o o o 10 21 o o o 10 18 o o o 10 11 - o o 10 20 o + + 11 15 o o o 11 14 o o + 11 22 o + o 11 13 + o o 11 20 + + + 11 19 o + o 12 22 o o o 12 19 o o o 13 21 o o o 13 15 - o o 14 23 o o o 14 15 o o - 15 16 o o o 15 22 o + o 16 18 o o o 16 17 o o o 19 20 + o + 