data_[Cs4Cu2Ir2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.5785]
_cell_length_b [8.6866]
_cell_length_c [8.4627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs2CuIrCl6]
_chemical_formula_sum '[Cs4 Cu2 Ir2 Cl12]'
_cell_volume [557.1090]
_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
[
  Cs  Cs0  4  0.0000  0.2359  0.2268  1.0
  Cu  Cu1  2  0.0000  0.5000  0.6033  1.0
  Ir  Ir2  2  0.0000  0.0000  0.7361  1.0
  Cl  Cl3  4  0.0000  0.2782  0.7540  1.0
  Cl  Cl4  4  0.2167  0.0000  0.9365  1.0
  Cl  Cl5  4  0.2217  0.0000  0.5288  1.0
]