data_K2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74
_cell_length_b   8.74
_cell_length_c   8.74
_cell_angle_alpha   29.53
_cell_angle_beta   29.53
_cell_angle_gamma   29.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BBr
_chemical_formula_sum   'K2 B1 Br1'
_cell_volume   143.64
_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  K2  1  0.0  0.0  0.84  1.0
  K  K3  1  0.0  0.0  0.23  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.53  1.0

data_K2BBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.72
_cell_length_b   4.46
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   107.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2BBr
_chemical_formula_sum   'K4 B2 Br2'
_cell_volume   287.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.16  1.0
  K  K1  2  0.0  0.0  0.77  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.47  1.0

K K B Br
K K B Br 0 2 o o + 0 3 o o o 1 2 o o o 1 3 o o o 