data_BiP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   145.29
_cell_angle_beta   134.16
_cell_angle_gamma   58.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiP2Br
_chemical_formula_sum   'Bi1 P2 Br1'
_cell_volume   91.52
_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  0.0  0.31  1.0
  P  P2  1  0.0  0.37  0.38  1.0
  P  P3  1  0.82  0.0  0.93  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BiP2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.74
_cell_length_c   6.09
_cell_angle_alpha   112.92
_cell_angle_beta   107.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiP2Br
_chemical_formula_sum   'Bi1 P2 Br1'
_cell_volume   91.52
_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  0.69  0.69  0.69  1.0
  P  P1  1  0.62  0.99  0.99  1.0
  P  P2  1  0.89  0.07  0.89  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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