data_[Ir2Ru2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6966]
_cell_length_b [5.6948]
_cell_length_c [5.6966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [IrRuS4]
_chemical_formula_sum '[Ir2 Ru2 S8]'
_cell_volume [184.7987]
_cell_formula_units_Z [2]
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
[
  Ru  Ru0  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir1  2  0.5000  0.0000  0.5000  1.0
  S  S2  4  0.1175  0.6209  0.1212  1.0
  S  S3  4  0.3712  0.1251  0.1249  1.0
]