data_[Bi8Se12]
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 [Cm]
_cell_length_a [33.7385]
_cell_length_b [19.4789]
_cell_length_c [3.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Bi2Se3]
_chemical_formula_sum '[Bi8 Se12]'
_cell_volume [2606.3174]
_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  0.0581  0.1214  0.9601  1
  Bi  Bi1  4  0.4511  0.3950  0.4625  1
  Se  Se2  4  0.1118  0.1078  0.4602  1
  Se  Se3  4  0.4208  0.3154  0.9649  1
  Se  Se4  2  0.0171  0.0000  0.9599  1
  Se  Se5  2  0.3993  0.5000  0.4201  1
]