data_[Pu6Tl2I16]
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 [C2/m]
_cell_length_a [15.9213]
_cell_length_b [9.3668]
_cell_length_c [9.3473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu3TlI8]
_chemical_formula_sum '[Pu6 Tl2 I16]'
_cell_volume [1144.0429]
_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  4  0.2500  0.2500  0.5000  1
  Pu  Pu1  2  0.0000  0.5000  0.0000  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
  I  I3  8  0.0076  0.2698  0.2563  1
  I  I4  4  0.2377  0.5000  0.7164  1
  I  I5  4  0.2472  0.5000  0.2586  1
]