data_[Pu12Tl3Ir6]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6662]
_cell_length_b [4.6662]
_cell_length_c [23.2127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pu4TlIr2]
_chemical_formula_sum '[Pu12 Tl3 Ir6]'
_cell_volume [437.7044]
_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
[
  Pu  Pu0  6  0.0000  0.0000  0.2641  1
  Pu  Pu1  6  0.0000  0.0000  0.4364  1
  Tl  Tl2  3  0.0000  0.0000  0.0000  1
  Ir  Ir3  6  0.0000  0.0000  0.1400  1
]