data_B3PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3PBr
_chemical_formula_sum   'B6 P2 Br2'
_cell_volume   125.67
_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  0.31  0.76  0.64  1.0
  B  B1  1  0.39  0.76  0.64  1.0
  B  B2  1  0.35  0.56  0.64  1.0
  B  B3  1  0.04  0.31  0.92  1.0
  B  B4  1  0.96  0.31  0.92  1.0
  B  B5  1  0.0  0.51  0.92  1.0
  P  P8  1  0.35  0.36  0.92  1.0
  P  P9  1  0.0  0.71  0.64  1.0
  Br  Br6  1  0.0  0.0  0.0  1.0
  Br  Br7  1  0.0  0.0  0.28  1.0

data_B3PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3PBr
_chemical_formula_sum   'B6 P2 Br2'
_cell_volume   125.67
_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  -0.0  0.51  0.92  1.0
  B  B1  1  0.04  0.31  0.92  1.0
  B  B2  1  0.31  0.76  0.64  1.0
  B  B3  1  0.35  0.56  0.64  1.0
  B  B4  1  0.39  0.76  0.64  1.0
  B  B5  1  0.96  0.31  0.92  1.0
  P  P6  1  -0.0  0.71  0.64  1.0
  P  P7  1  0.35  0.36  0.92  1.0
  Br  Br8  1  0.0  0.0  0.0  1.0
  Br  Br9  1  0.0  0.0  0.28  1.0

B B B B B B P P Br Br