data_[Ir2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.5606]
_cell_length_b [7.2474]
_cell_length_c [6.1710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [IrCl4]
_chemical_formula_sum '[Ir2 Cl8]'
_cell_volume [278.4753]
_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  0.5000  0.3749  0.2500  1.0
  Cl  Cl1  4  0.2745  0.1603  0.0311  1.0
  Cl  Cl2  4  0.2974  0.3855  0.5078  1.0
]