data_[Ir3Cl9]
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 [P1]
_cell_length_a [8.5001]
_cell_length_b [17.9987]
_cell_length_c [17.9987]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [IrCl3]
_chemical_formula_sum '[Ir3 Cl9]'
_cell_volume [2384.7067]
_cell_formula_units_Z [3]
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  0.1193  0.4587  0.4553  1
  Ir  Ir1  1  0.4065  0.4996  0.4982  1
  Ir  Ir2  1  0.7293  0.5368  0.5237  1
  Cl  Cl3  1  0.0802  0.3536  0.3187  1
  Cl  Cl4  1  0.2007  0.5764  0.5912  1
  Cl  Cl5  1  0.2941  0.3723  0.4794  1
  Cl  Cl6  1  0.5292  0.6227  0.5103  1
  Cl  Cl7  1  0.5694  0.5242  0.6232  1
  Cl  Cl8  1  0.6024  0.4217  0.3966  1
  Cl  Cl9  1  0.8453  0.6518  0.6401  1
  Cl  Cl10  1  0.8964  0.4358  0.5280  1
  Cl  Cl11  1  0.9320  0.5463  0.4354  1
]