data_[B8P4Br6]
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 [7.4167]
_cell_length_b [7.4187]
_cell_length_c [8.7520]
_cell_angle_alpha [98.0002]
_cell_angle_beta [96.9334]
_cell_angle_gamma [94.3626]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B4P2Br3]
_chemical_formula_sum '[B8 P4 Br6]'
_cell_volume [471.2623]
_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  0.2654  0.2993  0.3259  1
  B  B1  2  0.3309  0.4804  0.2410  1
  B  B2  2  0.3471  0.2597  0.1451  1
  B  B3  2  0.4613  0.4419  0.4128  1
  P  P4  2  0.4140  0.5801  0.7815  1
  P  P5  2  0.4980  0.1800  0.3288  1
  Br  Br6  2  0.0477  0.2163  0.4047  1
  Br  Br7  2  0.2131  0.6857  0.1792  1
  Br  Br8  2  0.2549  0.1265  0.9434  1
]