data_[Ce2Pu4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pu  1.2800  1.7500  0.9675
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3923]
_cell_length_b [4.3330]
_cell_length_c [9.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce(PuI3)2]
_chemical_formula_sum '[Ce2 Pu4 I12]'
_cell_volume [788.7867]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.0000  1
  Pu  Pu1  4  0.1651  0.0000  0.3298  1
  I  I2  4  0.0001  0.0000  0.2495  1
  I  I3  4  0.1667  0.5000  0.0883  1
  I  I4  4  0.1691  0.5000  0.5753  1
]