data_[K6Li2I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.7094]
_cell_length_b [9.6774]
_cell_length_c [7.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K3LiI4]
_chemical_formula_sum '[K6 Li2 I8]'
_cell_volume [809.3996]
_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  0.2361  0.6688  0.0693  1.0
  K  K1  2  0.0000  0.8525  0.5677  1.0
  Li  Li2  2  0.0000  0.1794  0.9908  1.0
  I  I3  4  0.2209  0.3066  0.0728  1.0
  I  I4  2  0.0000  0.1998  0.6025  1.0
  I  I5  2  0.0000  0.8880  0.0699  1.0
]