data_[Bi8Se8Br6]
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 [Immm]
_cell_length_a [3.9904]
_cell_length_b [9.2912]
_cell_length_c [16.9259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Bi4Se4Br3]
_chemical_formula_sum '[Bi8 Se8 Br6]'
_cell_volume [627.5446]
_cell_formula_units_Z [2]
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  0.2636  0.5000  1
  Bi  Bi1  4  0.0000  0.5000  0.2315  1
  Se  Se2  8  0.0000  0.1944  0.3336  1
  Br  Br3  4  0.0000  0.0000  0.0996  1
  Br  Br4  2  0.0000  0.5000  0.0000  1
]