data_[Bi4Se8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4690]
_cell_length_b [14.7216]
_cell_length_c [18.8769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi(SeBr)2]
_chemical_formula_sum '[Bi4 Se8 Br8]'
_cell_volume [2075.6163]
_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  0.1652  0.5000  1
  Se  Se1  4  0.0001  0.0000  0.6027  1
  Se  Se2  4  0.2470  0.0000  0.5296  1
  Br  Br3  8  0.1906  0.2784  0.5951  1
]