data_[Ir2Cl12F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1205]
_cell_length_b [7.3398]
_cell_length_c [9.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ir(Cl3F)2]
_chemical_formula_sum '[Ir2 Cl12 F4]'
_cell_volume [466.7696]
_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  0.0000  0.5000  1
  Cl  Cl1  4  0.0468  0.6978  0.2452  1
  Cl  Cl2  4  0.2167  0.1673  0.4924  1
  Cl  Cl3  4  0.3259  0.7254  0.4791  1
  F  F4  4  0.3961  0.0151  0.2842  1
]