data_[Ce8H4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2565]
_cell_length_b [4.2108]
_cell_length_c [12.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2HI3]
_chemical_formula_sum '[Ce8 H4 I12]'
_cell_volume [848.6450]
_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  4  0.0697  0.5000  0.4630  1.0
  Ce  Ce1  4  0.1336  0.0000  0.7872  1.0
  H  H2  4  0.0768  0.5000  0.6646  1.0
  I  I3  4  0.0418  0.0000  0.2426  1.0
  I  I4  4  0.1624  0.5000  0.0096  1.0
  I  I5  4  0.2171  0.0000  0.6196  1.0
]