data_[Bi4H8Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [15.7779]
_cell_length_b [5.8444]
_cell_length_c [8.3510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BiH2Br3]
_chemical_formula_sum '[Bi4 H8 Br12]'
_cell_volume [770.0650]
_cell_formula_units_Z [4]
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
[
  Bi  Bi0  4  0.0000  0.0237  0.7500  1
  H  H1  8  0.2066  0.4986  0.2500  1
  Br  Br2  8  0.1278  0.0000  0.0000  1
  Br  Br3  4  0.0000  0.4878  0.7500  1
]