data_[Bi6Se6S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8141]
_cell_length_b [4.0736]
_cell_length_c [11.7542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi3Se3S]
_chemical_formula_sum '[Bi6 Se6 S2]'
_cell_volume [421.9059]
_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  0.0960  0.7500  0.6187  1
  Bi  Bi1  2  0.1604  0.7500  0.1134  1
  Bi  Bi2  2  0.4026  0.2500  0.3524  1
  Se  Se3  2  0.0845  0.7500  0.8579  1
  Se  Se4  2  0.3387  0.2500  0.6164  1
  Se  Se5  2  0.3973  0.2500  0.1163  1
  S  S6  2  0.1715  0.7500  0.3542  1
]