data_BP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   132.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP2Br
_chemical_formula_sum   'B1 P2 Br1'
_cell_volume   87.99
_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
  B  B0  1  0.0  0.0  0.58  1.0
  P  P2  1  0.0  0.0  0.59  1.0
  P  P3  1  0.51  0.0  0.02  1.0
  Br  Br1  1  0.51  0.0  0.96  1.0

data_BP2Br
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.02
_cell_length_b   8.46
_cell_length_c   3.76
_cell_angle_alpha   90.0
_cell_angle_beta   113.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   BP2Br
_chemical_formula_sum   'B1 P2 Br1'
_cell_volume   87.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  B  B0  1  0.0  0.42  0.0  1.0
  P  P1  1  0.0  0.41  0.0  1.0
  P  P2  1  0.0  0.98  0.5  1.0
  Br  Br3  1  0.0  0.04  0.5  1.0

B P P Br