data_BP3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   6.86
_cell_angle_alpha   92.53
_cell_angle_beta   92.53
_cell_angle_gamma   99.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP3Br2
_chemical_formula_sum   'B2 P6 Br4'
_cell_volume   540.81
_cell_formula_units_Z   2
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  0.68  0.08  0.71  1.0
  B  B1  1  0.44  0.92  0.13  1.0
  P  P6  1  0.47  0.74  0.92  1.0
  P  P7  1  0.89  0.74  0.5  1.0
  P  P8  1  0.66  0.26  0.93  1.0
  P  P9  1  0.23  0.26  0.34  1.0
  P  P10  1  0.68  0.91  0.71  1.0
  P  P11  1  0.44  0.09  0.13  1.0
  Br  Br2  1  0.98  0.34  0.8  1.0
  Br  Br3  1  0.38  0.34  0.62  1.0
  Br  Br4  1  0.14  0.66  0.05  1.0
  Br  Br5  1  0.74  0.66  0.22  1.0

data_BP3Br2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.86
_cell_length_b   8.95
_cell_length_c   8.95
_cell_angle_alpha   99.24
_cell_angle_beta   92.53
_cell_angle_gamma   92.53
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BP3Br2
_chemical_formula_sum   'B2 P6 Br4'
_cell_volume   540.81
_cell_formula_units_Z   2
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  2  0.29  0.62  0.08  1.0
  P  P1  2  0.08  0.83  0.74  1.0
  P  P2  2  0.29  0.62  0.91  1.0
  P  P3  2  0.5  0.4  0.74  1.0
  Br  Br4  2  0.2  0.32  0.34  1.0
  Br  Br5  2  0.38  0.92  0.34  1.0

B B P P P P P P Br Br Br Br
B B P P P P P P Br Br Br Br 0 6 o - o 0 4 o o o 0 8 o o o 1 7 o + o 1 2 o o - 1 10 o o o 2 10 o o + 3 11 o o o 4 8 o o o 5 9 o o o 8 10 + o + 