data_BiPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPBr2
_chemical_formula_sum   'Bi1 P1 Br2'
_cell_volume   100.17
_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  0.27  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.64  0.75  0.7  1.0
  Br  Br2  1  0.64  0.25  0.7  1.0

data_BiPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   107.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPBr2
_chemical_formula_sum   'Bi1 P1 Br2'
_cell_volume   100.17
_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  0.0  0.27  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.7  0.64  0.75  1.0
  Br  Br3  1  0.7  0.64  0.25  1.0

Bi P Br Br
Bi P Br Br 0 1 o o o 0 2 o - - 0 3 o o - 1 2 - - - 1 3 - o - 2 3 o + o 2 3 o o o 