data_[Ir2O2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.1925]
_cell_length_b [20.6469]
_cell_length_c [5.4167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [IrOF3]
_chemical_formula_sum '[Ir2 O2 F6]'
_cell_volume [468.8836]
_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  0.0000  0.0600  0.2905  1
  O  O1  2  0.0000  0.0100  0.5743  1
  F  F2  2  0.0000  0.1145  0.0091  1
  F  F3  2  0.0000  0.1367  0.4781  1
  F  F4  2  0.5000  0.0642  0.2864  1
]