data_[Bi4Se6]
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 [P2_1/m]
_cell_length_a [7.5119]
_cell_length_b [4.1871]
_cell_length_c [10.4677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi2Se3]
_chemical_formula_sum '[Bi4 Se6]'
_cell_volume [329.2108]
_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  2  0.2502  0.2500  0.0106  1.0
  Bi  Bi1  2  0.4119  0.7500  0.3501  1.0
  Se  Se2  2  0.0921  0.7500  0.1604  1.0
  Se  Se3  2  0.2630  0.2500  0.5034  1.0
  Se  Se4  2  0.4302  0.7500  0.8351  1.0
]