data_[Ir16Au16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5037]
_cell_length_b [9.3669]
_cell_length_c [13.1016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [IrAuS2]
_chemical_formula_sum '[Ir16 Au16 S32]'
_cell_volume [1284.5751]
_cell_formula_units_Z [16]
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
[
  Ir  Ir0  8  0.1072  0.1962  0.1504  1
  Ir  Ir1  8  0.1559  0.4413  0.3702  1
  Au  Au2  8  0.0174  0.3456  0.6441  1
  Au  Au3  8  0.1888  0.1164  0.8683  1
  S  S4  8  0.0520  0.2842  0.4661  1
  S  S5  8  0.1718  0.0235  0.0306  1
  S  S6  8  0.2276  0.2368  0.7158  1
  S  S7  4  0.0000  0.0384  0.2500  1
  S  S8  4  0.0000  0.3550  0.2500  1
]