data_[In96Au24S40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.5414]
_cell_length_b [16.5414]
_cell_length_c [16.5414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [In12Au3S5]
_chemical_formula_sum '[In96 Au24 S40]'
_cell_volume [4526.0422]
_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  0.0122  0.0712  0.6565  1
  Au  Au1  24  0.0000  0.2500  0.1250  1
  S  S2  24  0.0000  0.2500  0.3750  1
  S  S3  16  0.0000  0.0000  0.0000  1
]