data_[Li1Ce3I8]
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 [Pm]
_cell_length_a [7.4218]
_cell_length_b [8.6555]
_cell_length_c [19.0517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiCe3I8]
_chemical_formula_sum '[Li1 Ce3 I8]'
_cell_volume [1223.8820]
_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  0.9787  0.0000  0.5063  1
  Ce  Ce1  2  0.4931  0.2548  0.4995  1
  Ce  Ce2  1  0.0219  0.5000  0.4983  1
  I  I3  2  0.1593  0.2410  0.6049  1
  I  I4  2  0.1654  0.2427  0.3927  1
  I  I5  1  0.6612  0.0000  0.6050  1
  I  I6  1  0.6729  0.0000  0.3979  1
  I  I7  1  0.6754  0.5000  0.3931  1
  I  I8  1  0.6757  0.5000  0.6053  1
]