data_[Bi8Se6S6]
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 [Pmc2_1]
_cell_length_a [4.1093]
_cell_length_b [11.4238]
_cell_length_c [11.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Bi4(SeS)3]
_chemical_formula_sum '[Bi8 Se6 S6]'
_cell_volume [556.6280]
_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  0.0000  0.0797  0.0206  1
  Bi  Bi1  2  0.0000  0.2850  0.3413  1
  Bi  Bi2  2  0.5000  0.2093  0.6590  1
  Bi  Bi3  2  0.5000  0.4146  0.9838  1
  Se  Se4  2  0.0000  0.3819  0.5540  1
  Se  Se5  2  0.5000  0.1135  0.4466  1
  Se  Se6  2  0.5000  0.4481  0.2797  1
  S  S7  2  0.0000  0.0566  0.7113  1
  S  S8  2  0.0000  0.3015  0.8826  1
  S  S9  2  0.5000  0.1946  0.1211  1
]