data_[Ce8I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2828]
_cell_length_b [7.5245]
_cell_length_c [8.6110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce2I5]
_chemical_formula_sum '[Ce8 I20]'
_cell_volume [1113.4481]
_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
[
  Ce  Ce0  8  0.1076  0.2781  0.0860  1.0
  I  I1  8  0.0866  0.1221  0.4289  1.0
  I  I2  8  0.2197  0.4170  0.8245  1.0
  I  I3  4  0.0000  0.4191  0.7500  1.0
]