data_[Pu2Tl6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2097]
_cell_length_b [9.2325]
_cell_length_c [14.0004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pu(TlI2)3]
_chemical_formula_sum '[Pu2 Tl6 I12]'
_cell_volume [907.1396]
_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  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.3112  0.0949  0.7743  1
  Tl  Tl2  2  0.5000  0.0000  0.5000  1
  I  I3  4  0.0867  0.0652  0.2391  1
  I  I4  4  0.2358  0.7141  0.0813  1
  I  I5  4  0.3627  0.1701  0.0520  1
]