data_[Li1Ce1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [6.9231]
_cell_length_b [6.9540]
_cell_length_c [8.1592]
_cell_angle_alpha [68.8682]
_cell_angle_beta [68.3133]
_cell_angle_gamma [69.1762]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCeI6]
_chemical_formula_sum '[Li1 Ce1 I6]'
_cell_volume [329.0723]
_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
[
  Li  Li0  1  0.5000  0.5000  0.5000  1
  Ce  Ce1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.0783  0.7499  0.7362  1
  I  I3  2  0.2491  0.6016  0.2279  1
  I  I4  2  0.4190  0.0954  0.7323  1
]