data_BP4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   8.44
_cell_length_c   9.56
_cell_angle_alpha   70.78
_cell_angle_beta   85.49
_cell_angle_gamma   88.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP4Br
_chemical_formula_sum   'B2 P8 Br2'
_cell_volume   335.95
_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  0.14  0.88  0.59  1.0
  B  B1  1  0.26  0.68  0.41  1.0
  P  P4  1  0.82  0.11  0.18  1.0
  P  P5  1  0.58  0.46  0.83  1.0
  P  P6  1  0.36  0.38  0.09  1.0
  P  P7  1  0.04  0.18  0.91  1.0
  P  P8  1  0.34  0.8  0.8  1.0
  P  P9  1  0.07  0.77  0.2  1.0
  P  P10  1  0.19  0.48  0.36  1.0
  P  P11  1  0.21  0.08  0.65  1.0
  Br  Br2  1  0.76  0.58  0.65  1.0
  Br  Br3  1  0.64  0.99  0.35  1.0

data_BP4Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.42
_cell_length_b   8.44
_cell_length_c   9.56
_cell_angle_alpha   70.78
_cell_angle_beta   85.49
_cell_angle_gamma   88.46
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BP4Br
_chemical_formula_sum   'B2 P8 Br2'
_cell_volume   335.95
_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  0.06  0.4  0.41  1.0
  P  P1  2  0.01  0.8  0.65  1.0
  P  P2  2  0.13  0.52  0.8  1.0
  P  P3  2  0.16  0.1  0.09  1.0
  P  P4  2  0.38  0.17  0.82  1.0
  Br  Br5  2  0.44  0.7  0.35  1.0

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