data_[Na8Pu4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Pu  1.2800  1.7500  0.9675
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [9.5986]
_cell_length_b [9.5986]
_cell_length_c [13.0543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [Na2PuI4]
_chemical_formula_sum '[Na8 Pu4 I16]'
_cell_volume [1202.7197]
_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
[
  Na  Na0  4  0.2548  0.5000  0.7500  1
  Na  Na1  4  0.2582  0.2582  0.3750  1
  Pu  Pu2  4  0.0000  0.2446  0.0000  1
  I  I3  8  0.0148  0.2457  0.7536  1
  I  I4  8  0.2449  0.4740  0.9973  1
]