data_[In96Bi40S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.9103]
_cell_length_b [17.9103]
_cell_length_c [17.9103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [In12Bi5S3]
_chemical_formula_sum '[In96 Bi40 S24]'
_cell_volume [5745.2787]
_cell_formula_units_Z [8]
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
[
  In  In0  96  0.0088  0.0604  0.1649  1
  Bi  Bi1  24  0.0000  0.2500  0.3750  1
  Bi  Bi2  16  0.0000  0.0000  0.0000  1
  S  S3  24  0.0000  0.2500  0.1250  1
]