data_[Pu2Tl4Cu4I12]
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
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8280]
_cell_length_b [8.6701]
_cell_length_c [9.5913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuTl2(CuI3)2]
_chemical_formula_sum '[Pu2 Tl4 Cu4 I12]'
_cell_volume [926.5205]
_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  0.5000  0.5000  1
  Tl  Tl1  4  0.1864  0.5000  0.1398  1
  Cu  Cu2  4  0.0165  0.0000  0.3073  1
  I  I3  8  0.0689  0.2636  0.7841  1
  I  I4  4  0.2313  0.0000  0.4936  1
]