data_[Pr4Pu4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pu  1.2800  1.7500  0.9675
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.9155]
_cell_length_b [4.2051]
_cell_length_c [6.6116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrPuI]
_chemical_formula_sum '[Pr4 Pu4 I4]'
_cell_volume [386.7079]
_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
[
  Pr  Pr0  4  0.1985  0.0021  0.8011  1
  Pu  Pu1  4  0.0002  0.2497  0.0689  1
  I  I2  4  0.3583  0.0028  0.1653  1
]