data_[Bi8Se4]
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 [P-3m1]
_cell_length_a [4.2334]
_cell_length_b [4.2334]
_cell_length_c [24.4481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Bi2Se]
_chemical_formula_sum '[Bi8 Se4]'
_cell_volume [379.4457]
_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  2  0.0000  0.0000  0.1337  1.0
  Bi  Bi1  2  0.3333  0.6667  0.4603  1.0
  Bi  Bi2  2  0.3333  0.6667  0.7040  1.0
  Bi  Bi3  2  0.3333  0.6667  0.9466  1.0
  Se  Se4  2  0.0000  0.0000  0.3641  1.0
  Se  Se5  2  0.3333  0.6667  0.2241  1.0
]