data_[Bi4Se8]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1295]
_cell_length_b [4.2324]
_cell_length_c [9.2699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiSe2]
_chemical_formula_sum '[Bi4 Se8]'
_cell_volume [354.7614]
_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  0.0512  0.0000  0.8308  1.0
  Se  Se1  4  0.0752  0.5000  0.4471  1.0
  Se  Se2  4  0.1826  0.5000  0.1211  1.0
]