data_[B2P2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2788]
_cell_length_b [6.4787]
_cell_length_c [7.1301]
_cell_angle_alpha [78.0799]
_cell_angle_beta [82.4824]
_cell_angle_gamma [86.8353]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BPBr]
_chemical_formula_sum '[B2 P2 Br2]'
_cell_volume [146.8602]
_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  2  0.1437  0.6546  0.5750  1
  P  P1  2  0.3056  0.3455  0.5866  1
  Br  Br2  2  0.0988  0.8062  0.7865  1
]