data_K2BrCl6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   7.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BrCl6F
_chemical_formula_sum   'K2 Br1 Cl6 F1'
_cell_volume   259.41
_cell_formula_units_Z   1
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  K0  1  0.59  0.59  0.59  1.0
  K  K1  1  0.53  0.53  0.53  1.0
  Br  Br2  1  0.06  0.06  0.06  1.0
  Cl  Cl3  1  0.6  0.06  0.06  1.0
  Cl  Cl4  1  0.06  0.53  0.06  1.0
  Cl  Cl5  1  0.06  0.6  0.06  1.0
  Cl  Cl6  1  0.06  0.06  0.6  1.0
  Cl  Cl7  1  0.06  0.06  0.53  1.0
  Cl  Cl8  1  0.53  0.06  0.06  1.0
  F  F9  1  0.0  0.0  0.0  1.0

data_K2BrCl6F
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   17.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2BrCl6F
_chemical_formula_sum   'K6 Br3 Cl18 F3'
_cell_volume   778.22
_cell_formula_units_Z   3
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  3  0.0  0.0  0.41  1.0
  K  K1  3  0.0  0.0  0.47  1.0
  Br  Br2  3  0.0  0.0  0.94  1.0
  Cl  Cl3  9  0.02  0.51  0.45  1.0
  Cl  Cl4  9  0.18  0.36  0.76  1.0
  F  F5  3  0.0  0.0  0.0  1.0

K K Br Cl Cl Cl Cl Cl Cl F
K K Br Cl Cl Cl Cl Cl Cl F 0 1 o o o 2 9 o o o 3 8 o o o 4 5 o o o 6 7 o o o 