data_[Si8Ir4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3387]
_cell_length_b [10.2921]
_cell_length_c [6.1279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si2IrS6]
_chemical_formula_sum '[Si8 Ir4 S24]'
_cell_volume [700.2429]
_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
[
  Si  Si0  8  0.1965  0.4176  0.3279  1
  Ir  Ir1  4  0.0000  0.1003  0.2500  1
  S  S2  8  0.1061  0.0847  0.6287  1
  S  S3  8  0.1279  0.2525  0.1295  1
  S  S4  8  0.1293  0.4129  0.6315  1
]