data_[K8Li4I12]
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 [Cmc2_1]
_cell_length_a [16.3423]
_cell_length_b [9.8367]
_cell_length_c [7.2239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2LiI3]
_chemical_formula_sum '[K8 Li4 I12]'
_cell_volume [1161.2709]
_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  8  0.1607  0.3297  0.5071  1.0
  Li  Li1  4  0.0000  0.1565  0.9423  1.0
  I  I2  8  0.1432  0.3149  0.0113  1.0
  I  I3  4  0.0000  0.1113  0.5629  1.0
]