data_[K3Ir1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ir  2.2000  1.3500  0.7650
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6794]
_cell_length_b [6.6891]
_cell_length_c [6.7563]
_cell_angle_alpha [102.3338]
_cell_angle_beta [101.1109]
_cell_angle_gamma [105.5573]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3IrF6]
_chemical_formula_sum '[K3 Ir1 F6]'
_cell_volume [273.8869]
_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
[
  K  K0  1  0.0000  0.0000  0.5000  1.0
  K  K1  1  0.0000  0.5000  0.0000  1.0
  K  K2  1  0.5000  0.0000  0.0000  1.0
  Ir  Ir3  1  0.0000  0.0000  0.0000  1.0
  F  F4  2  0.0476  0.7736  0.7731  1.0
  F  F5  2  0.2127  0.9265  0.2115  1.0
  F  F6  2  0.2287  0.2204  0.9207  1.0
]