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 [C2/m]
_cell_length_a [7.3822]
_cell_length_b [12.7858]
_cell_length_c [7.4887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiBr3]
_chemical_formula_sum '[Bi4 Br12]'
_cell_volume [672.0266]
_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  0.1665  0.0000  1.0
  Br  Br1  8  0.2472  0.1793  0.7654  1.0
  Br  Br2  4  0.2131  0.0000  0.2376  1.0
]