data_[Bi16Sb8Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0950]
_cell_length_b [13.9992]
_cell_length_c [7.7986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi4Sb2Br3]
_chemical_formula_sum '[Bi16 Sb8 Br12]'
_cell_volume [1465.4612]
_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  8  0.0825  0.2606  0.9579  1
  Bi  Bi1  8  0.1998  0.4011  0.3042  1
  Sb  Sb2  8  0.2457  0.1119  0.0383  1
  Br  Br3  8  0.1245  0.1750  0.4689  1
  Br  Br4  4  0.0000  0.4904  0.7500  1
]