data_[Bi16Br16]
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 [14.6343]
_cell_length_b [4.2681]
_cell_length_c [21.4938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiBr]
_chemical_formula_sum '[Bi16 Br16]'
_cell_volume [1269.0568]
_cell_formula_units_Z [16]
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  0.0707  0.0000  0.3551  1.0
  Bi  Bi1  4  0.1738  0.0000  0.9945  1.0
  Bi  Bi2  4  0.1788  0.0000  0.5051  1.0
  Bi  Bi3  4  0.2058  0.0000  0.1438  1.0
  Br  Br4  4  0.0497  0.5000  0.6182  1.0
  Br  Br5  4  0.0591  0.5000  0.1130  1.0
  Br  Br6  4  0.1477  0.0000  0.8179  1.0
  Br  Br7  4  0.1821  0.5000  0.3183  1.0
]