data_[Pu4Tl4Cl20]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2505]
_cell_length_b [8.5954]
_cell_length_c [10.5811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PuTlCl5]
_chemical_formula_sum '[Pu4 Tl4 Cl20]'
_cell_volume [1019.8680]
_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
[
  Pu  Pu0  4  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.0000  0.4672  0.2500  1
  Cl  Cl2  8  0.0680  0.2839  0.9961  1
  Cl  Cl3  8  0.2153  0.0897  0.6167  1
  Cl  Cl4  4  0.0000  0.0695  0.2500  1
]