data_[Bi2Sb6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.6051]
_cell_length_b [3.9207]
_cell_length_c [11.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi(SbS2)3]
_chemical_formula_sum '[Bi2 Sb6 S12]'
_cell_volume [526.0728]
_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  0.3200  0.2500  0.9824  1.0
  Sb  Sb1  2  0.0905  0.7500  0.1485  1.0
  Sb  Sb2  2  0.1566  0.2500  0.5799  1.0
  Sb  Sb3  2  0.4565  0.7500  0.6958  1.0
  S  S4  2  0.1089  0.7500  0.4338  1.0
  S  S5  2  0.1118  0.7500  0.9463  1.0
  S  S6  2  0.2425  0.2500  0.1951  1.0
  S  S7  2  0.2757  0.7500  0.7688  1.0
  S  S8  2  0.3726  0.2500  0.5481  1.0
  S  S9  2  0.4642  0.7500  0.1103  1.0
]