data_[Ir1Cl3F2]
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 [P1]
_cell_length_a [3.4526]
_cell_length_b [7.4400]
_cell_length_c [17.3734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [92.5871]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [IrCl3F2]
_chemical_formula_sum '[Ir1 Cl3 F2]'
_cell_volume [445.8175]
_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  1  0.1732  0.4343  0.5034  1
  Cl  Cl1  1  0.1410  0.1713  0.4350  1
  Cl  Cl2  1  0.1777  0.9332  0.5020  1
  Cl  Cl3  1  0.6826  0.5433  0.4301  1
  F  F4  1  0.1974  0.6630  0.5629  1
  F  F5  1  0.6636  0.3520  0.5667  1
]