data_[K2I1F5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2419]
_cell_length_b [6.8688]
_cell_length_c [6.8746]
_cell_angle_alpha [108.8702]
_cell_angle_beta [95.5792]
_cell_angle_gamma [100.2069]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2IF5]
_chemical_formula_sum '[K2 I1 F5]'
_cell_volume [183.9516]
_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  0.0534  0.4143  0.6731  1.0
  K  K1  1  0.6484  0.6673  0.2758  1.0
  I  I2  1  0.1036  0.0754  0.0503  1.0
  F  F3  1  0.0234  0.3741  0.0889  1.0
  F  F4  1  0.1861  0.7830  0.0288  1.0
  F  F5  1  0.2707  0.0775  0.7842  1.0
  F  F6  1  0.5696  0.5360  0.5587  1.0
  F  F7  1  0.9217  0.0723  0.3172  1.0
]