data_[B2H2Br4]
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 [Cm]
_cell_length_a [8.9051]
_cell_length_b [7.4756]
_cell_length_c [4.7492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BHBr2]
_chemical_formula_sum '[B2 H2 Br4]'
_cell_volume [278.4449]
_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  0.3872  0.5000  0.2902  1.0
  H  H1  2  0.4754  0.5000  0.5729  1.0
  Br  Br2  4  0.3187  0.2785  0.0685  1.0
]