data_BiBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   7.18
_cell_angle_alpha   144.47
_cell_angle_beta   139.09
_cell_angle_gamma   55.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBBr2
_chemical_formula_sum   'Bi1 B1 Br2'
_cell_volume   140.09
_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
  Bi  Bi1  1  0.0  0.51  0.6  1.0
  B  B0  1  0.0  0.0  0.66  1.0
  Br  Br2  1  0.0  0.0  0.01  1.0
  Br  Br3  1  0.19  0.0  0.47  1.0

data_BiBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   5.02
_cell_length_c   7.18
_cell_angle_alpha   110.46
_cell_angle_beta   107.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBBr2
_chemical_formula_sum   'Bi1 B1 Br2'
_cell_volume   140.09
_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
  Bi  Bi0  1  0.4  0.92  0.92  1.0
  B  B1  1  0.34  0.34  0.34  1.0
  Br  Br2  1  0.72  0.53  0.72  1.0
  Br  Br3  1  0.99  0.99  0.99  1.0

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