data_[B2H10Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [7.4260]
_cell_length_b [7.4260]
_cell_length_c [8.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [BH5Br4]
_chemical_formula_sum '[B2 H10 Br8]'
_cell_volume [459.3058]
_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  0.0000  0.0000  0.9083  1
  H  H1  8  0.0984  0.8525  0.0040  1
  H  H2  2  0.0000  0.0000  0.7658  1
  Br  Br3  8  0.1747  0.3050  0.4499  1
]