data_[Pu2Th2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Th  1.3000  1.8000  1.0800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [14.3911]
_cell_length_b [4.0507]
_cell_length_c [19.6794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PuThI4]
_chemical_formula_sum '[Pu2 Th2 I8]'
_cell_volume [1147.1909]
_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
[
  Pu  Pu0  2  0.3588  0.2500  0.5015  1
  Th  Th1  2  0.1096  0.7500  0.5016  1
  I  I2  2  0.0398  0.2500  0.6189  1
  I  I3  2  0.2011  0.2500  0.3911  1
  I  I4  2  0.2819  0.7500  0.6098  1
  I  I5  2  0.4608  0.7500  0.4035  1
]