data_K2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.55
_cell_length_b   11.55
_cell_length_c   11.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Br
_chemical_formula_sum   'K16 Br8'
_cell_volume   1089.57
_cell_formula_units_Z   8
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  K8  1  0.04  0.13  0.13  1.0
  K  K9  1  0.13  0.04  0.13  1.0
  K  K10  1  0.04  0.04  0.04  1.0
  K  K11  1  0.13  0.13  0.04  1.0
  K  K12  1  0.25  0.25  0.28  1.0
  K  K13  1  0.22  0.25  0.25  1.0
  K  K14  1  0.25  0.22  0.25  1.0
  K  K15  1  0.25  0.28  0.25  1.0
  K  K16  1  0.28  0.25  0.25  1.0
  K  K17  1  0.25  0.25  0.22  1.0
  K  K18  1  0.17  0.17  0.14  1.0
  K  K19  1  0.19  0.17  0.17  1.0
  K  K20  1  0.17  0.19  0.17  1.0
  K  K21  1  0.17  0.14  0.17  1.0
  K  K22  1  0.14  0.17  0.17  1.0
  K  K23  1  0.17  0.17  0.19  1.0
  Br  Br0  1  0.61  0.61  0.72  1.0
  Br  Br1  1  0.72  0.72  0.72  1.0
  Br  Br2  1  0.61  0.72  0.61  1.0
  Br  Br3  1  0.72  0.61  0.61  1.0
  Br  Br4  1  0.8  0.8  0.7  1.0
  Br  Br5  1  0.7  0.7  0.7  1.0
  Br  Br6  1  0.8  0.7  0.8  1.0
  Br  Br7  1  0.7  0.8  0.8  1.0

data_K2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.55
_cell_length_b   11.55
_cell_length_c   28.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2Br
_chemical_formula_sum   'K48 Br24'
_cell_volume   3268.7
_cell_formula_units_Z   24
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  0.01  0.02  0.82  1.0
  K  K1  9  0.01  0.02  0.74  1.0
  K  K2  9  0.02  0.01  0.84  1.0
  K  K3  9  0.02  0.01  0.76  1.0
  K  K4  9  0.06  0.03  0.9  1.0
  K  K5  3  0.0  0.0  0.96  1.0
  Br  Br6  9  0.03  0.07  0.35  1.0
  Br  Br7  9  0.07  0.03  0.23  1.0
  Br  Br8  3  0.0  0.0  0.28  1.0
  Br  Br9  3  0.0  0.0  0.3  1.0

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