data_[K6I2F12]
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 [P2_1/c]
_cell_length_a [4.9456]
_cell_length_b [6.5503]
_cell_length_c [13.5595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3IF6]
_chemical_formula_sum '[K6 I2 F12]'
_cell_volume [413.4751]
_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
[
  K  K0  4  0.2632  0.5827  0.2406  1.0
  K  K1  2  0.5000  0.0000  0.5000  1.0
  I  I2  2  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.1190  0.2139  0.5599  1.0
  F  F4  4  0.2656  0.5361  0.7971  1.0
  F  F5  4  0.3967  0.6218  0.5796  1.0
]