data_[Bi4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2907]
_cell_length_b [10.2443]
_cell_length_c [8.2683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiBr3]
_chemical_formula_sum '[Bi4 Br12]'
_cell_volume [586.5802]
_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  0.0293  0.1841  0.1649  1
  Br  Br1  4  0.2034  0.5593  0.6889  1
  Br  Br2  4  0.2125  0.5920  0.1681  1
  Br  Br3  4  0.3165  0.2492  0.9611  1
]