data_[K4Li4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.8776]
_cell_length_b [3.8776]
_cell_length_c [23.6669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [KLiF3]
_chemical_formula_sum '[K4 Li4 F12]'
_cell_volume [355.8466]
_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
[
  K  K0  2  0.0000  0.0000  0.0000  1
  K  K1  2  0.0000  0.5000  0.2500  1
  Li  Li2  4  0.0000  0.5000  0.6427  1
  F  F3  8  0.0000  0.2505  0.0972  1
  F  F4  4  0.0000  0.0000  0.3179  1
]