data_[Ir4Cl12]
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 [Cm]
_cell_length_a [6.4416]
_cell_length_b [10.4532]
_cell_length_c [19.0529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [IrCl3]
_chemical_formula_sum '[Ir4 Cl12]'
_cell_volume [1282.9472]
_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
[
  Ir  Ir0  4  0.4450  0.1231  0.5074  1
  Cl  Cl1  4  0.0221  0.3048  0.3997  1
  Cl  Cl2  4  0.2588  0.3081  0.5551  1
  Cl  Cl3  2  0.1673  0.0000  0.4633  1
  Cl  Cl4  2  0.3807  0.0000  0.6124  1
]