data_[Ir1S6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1611]
_cell_length_b [7.7257]
_cell_length_c [7.9577]
_cell_angle_alpha [115.9399]
_cell_angle_beta [92.3000]
_cell_angle_gamma [91.8040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ir(S3I)2]
_chemical_formula_sum '[Ir1 S6 I2]'
_cell_volume [229.5166]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.1110  0.2758  0.2809  1.0
  S  S2  2  0.1146  0.4581  0.7322  1.0
  S  S3  2  0.1150  0.7538  0.4970  1.0
  I  I4  2  0.4919  0.1536  0.8793  1.0
]