data_B4PBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.27
_cell_length_b   4.98
_cell_length_c   11.2
_cell_angle_alpha   90.0
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B4PBr2
_chemical_formula_sum   'B8 P2 Br4'
_cell_volume   441.93
_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  0.24  0.74  0.44  1.0
  B  B1  1  0.82  0.25  0.29  1.0
  B  B2  1  0.57  0.74  0.74  1.0
  B  B3  1  0.49  0.25  0.99  1.0
  B  B4  1  0.47  0.01  0.37  1.0
  B  B5  1  0.59  0.5  0.36  1.0
  B  B6  1  0.59  0.97  0.36  1.0
  B  B7  1  0.47  0.48  0.37  1.0
  P  P12  1  0.35  0.74  0.94  1.0
  P  P13  1  0.72  0.25  0.79  1.0
  Br  Br8  1  0.9  0.74  0.8  1.0
  Br  Br9  1  0.16  0.25  0.93  1.0
  Br  Br10  1  0.63  0.74  0.62  1.0
  Br  Br11  1  0.43  0.25  0.11  1.0

data_B4PBr2
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   8.27
_cell_length_b   4.98
_cell_length_c   11.2
_cell_angle_alpha   90.0
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   B4PBr2
_chemical_formula_sum   'B8 P2 Br4'
_cell_volume   441.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  4  0.44  0.52  0.0  1.0
  B  B1  2  0.21  0.25  0.08  1.0
  B  B2  2  0.46  0.75  0.63  1.0
  P  P3  2  0.31  0.25  0.58  1.0
  Br  Br4  2  0.13  0.75  0.56  1.0
  Br  Br5  2  0.4  0.75  0.74  1.0

B B B B B B B B P P Br Br Br Br
B B B B B B B B P P Br Br Br Br 0 7 o o o 0 4 o + o 1 6 o - o 1 5 o o o 2 12 o o o 2 8 o o o 2 9 o + o 2 9 o o o 2 10 o o o 3 13 o o + 3 8 o o o 3 8 o - o 3 9 o o o 3 11 o o o 4 6 o - o 5 7 o o o 8 11 o o o 8 11 o + o 8 13 o o + 8 13 o + + 9 12 o - o 9 12 o o o 9 10 o - o 9 10 o o o 10 12 o o o 11 13 o o + 