data_[B3Br7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.2244]
_cell_length_b [10.2244]
_cell_length_c [15.6397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [B3Br7]
_chemical_formula_sum '[B3 Br7]'
_cell_volume [1415.8997]
_cell_formula_units_Z [1]
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  3  0.0000  0.2312  0.4825  1
  Br  Br1  6  0.1896  0.3986  0.5134  1
  Br  Br2  1  0.0000  0.0000  0.4724  1
]