data_[B2H6Br2]
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 [P-1]
_cell_length_a [4.7492]
_cell_length_b [5.0753]
_cell_length_c [7.3672]
_cell_angle_alpha [76.6798]
_cell_angle_beta [84.8581]
_cell_angle_gamma [86.3658]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH3Br]
_chemical_formula_sum '[B2 H6 Br2]'
_cell_volume [171.9356]
_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  0.3611  0.1238  0.4921  1.0
  H  H1  2  0.0336  0.0528  0.0185  1.0
  H  H2  2  0.1920  0.1253  0.6218  1.0
  H  H3  2  0.3795  0.8795  0.4529  1.0
  Br  Br4  2  0.3237  0.3995  0.2616  1.0
]