data_[K3I1F2]
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 [Pmm2]
_cell_length_a [4.9602]
_cell_length_b [20.5978]
_cell_length_c [5.0860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [K3IF2]
_chemical_formula_sum '[K3 I1 F2]'
_cell_volume [519.6296]
_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  2  0.0000  0.3641  0.7493  1
  K  K1  1  0.5000  0.5000  0.7803  1
  I  I2  1  0.0000  0.5000  0.2743  1
  F  F3  2  0.5000  0.3739  0.7707  1
]