data_[Ir3Cl11]
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 [P31m]
_cell_length_a [11.9148]
_cell_length_b [11.9148]
_cell_length_c [18.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Ir3Cl11]
_chemical_formula_sum '[Ir3 Cl11]'
_cell_volume [2253.9450]
_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  2  0.3333  0.6667  0.5063  1
  Ir  Ir1  1  0.0000  0.0000  0.5021  1
  Cl  Cl2  6  0.2066  0.4836  0.4467  1
  Cl  Cl3  3  0.0000  0.1801  0.5161  1
  Cl  Cl4  2  0.3333  0.6667  0.6285  1
]