data_[Bi12Sb4S24]
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 [Cmc2_1]
_cell_length_a [11.0538]
_cell_length_b [13.9847]
_cell_length_c [7.0455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Bi3SbS6]
_chemical_formula_sum '[Bi12 Sb4 S24]'
_cell_volume [1089.1259]
_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  8  0.1933  0.1123  0.0478  1.0
  Bi  Bi1  4  0.0000  0.3942  0.0633  1.0
  Sb  Sb2  4  0.0000  0.1689  0.4842  1.0
  S  S3  8  0.1600  0.2622  0.3136  1.0
  S  S4  8  0.1703  0.4742  0.8282  1.0
  S  S5  4  0.0000  0.0253  0.2264  1.0
  S  S6  4  0.0000  0.2312  0.8616  1.0
]