data_[K1Ce1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ce  1.1200  1.8500  1.0800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9024]
_cell_length_b [7.5557]
_cell_length_c [8.2087]
_cell_angle_alpha [74.8763]
_cell_angle_beta [66.7676]
_cell_angle_gamma [81.1279]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCeI6]
_chemical_formula_sum '[K1 Ce1 I6]'
_cell_volume [379.1293]
_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  1  0.5000  0.5000  0.5000  1.0
  Ce  Ce1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.0555  0.7678  0.3402  1.0
  I  I3  2  0.1843  0.3339  0.0345  1.0
  I  I4  2  0.4382  0.8789  0.7614  1.0
]