data_[Li2Pu4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pu  1.2800  1.7500  0.9675
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.4257]
_cell_length_b [7.4257]
_cell_length_c [13.7892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li(PuI3)2]
_chemical_formula_sum '[Li2 Pu4 I12]'
_cell_volume [760.3502]
_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
[
  Li  Li0  2  0.0000  0.0000  0.5000  1
  Pu  Pu1  4  0.0000  0.0000  0.1669  1
  I  I2  8  0.1971  0.8029  0.3401  1
  I  I3  4  0.2040  0.7960  0.0000  1
]