data_BP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   132.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP2Br
_chemical_formula_sum   'B1 P2 Br1'
_cell_volume   82.55
_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  0.0  1.0
  P  P2  1  0.49  0.0  0.88  1.0
  P  P3  1  0.49  0.0  0.23  1.0
  Br  Br1  1  0.0  0.0  0.06  1.0

data_BP2Br
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.99
_cell_length_b   8.11
_cell_length_c   3.72
_cell_angle_alpha   90.0
_cell_angle_beta   113.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   BP2Br
_chemical_formula_sum   'B1 P2 Br1'
_cell_volume   82.55
_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  0.0  0.0  1.0
  P  P1  1  0.0  0.12  0.5  1.0
  P  P2  1  0.0  0.77  0.5  1.0
  Br  Br3  1  0.0  0.94  0.0  1.0

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