data_[Ir4Cl4F12]
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 [Cmcm]
_cell_length_a [7.4424]
_cell_length_b [7.4726]
_cell_length_c [6.3918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [IrClF3]
_chemical_formula_sum '[Ir4 Cl4 F12]'
_cell_volume [355.4764]
_cell_formula_units_Z [4]
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  4  0.0000  0.4916  0.7500  1
  Cl  Cl1  4  0.0000  0.1920  0.7500  1
  F  F2  8  0.1687  0.5000  0.0000  1
  F  F3  4  0.0000  0.2486  0.2500  1
]