data_[Li6Pu3Tl3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [R3]
_cell_length_a [7.8745]
_cell_length_b [7.8745]
_cell_length_c [21.7665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li2PuTlI6]
_chemical_formula_sum '[Li6 Pu3 Tl3 I18]'
_cell_volume [1168.8617]
_cell_formula_units_Z [3]
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
[
  Li  Li0  3  0.0000  0.0000  0.0031  1
  Li  Li1  3  0.0000  0.0000  0.5109  1
  Pu  Pu2  3  0.0000  0.0000  0.3243  1
  Tl  Tl3  3  0.0000  0.0000  0.8104  1
  I  I4  9  0.0037  0.3486  0.2543  1
  I  I5  9  0.0710  0.7324  0.0834  1
]