data_[Ir2S2I2]
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 [P2_1/m]
_cell_length_a [6.6737]
_cell_length_b [3.6524]
_cell_length_c [7.0949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [IrSI]
_chemical_formula_sum '[Ir2 S2 I2]'
_cell_volume [170.6655]
_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
[
  Ir  Ir0  2  0.2262  0.7500  0.5058  1.0
  S  S1  2  0.1035  0.2500  0.6655  1.0
  I  I2  2  0.3885  0.2500  0.2779  1.0
]