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 [P2_1/c]
_cell_length_a [7.5244]
_cell_length_b [4.7400]
_cell_length_c [10.4918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLiF3]
_chemical_formula_sum '[K4 Li4 F12]'
_cell_volume [343.9687]
_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  4  0.2874  0.2280  0.3579  1.0
  Li  Li1  4  0.0913  0.7320  0.0142  1.0
  F  F2  4  0.0496  0.0036  0.6428  1.0
  F  F3  4  0.1917  0.1115  0.0788  1.0
  F  F4  4  0.3317  0.7234  0.5043  1.0
]