data_[Pu2Cu12Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.1987]
_cell_length_b [9.0083]
_cell_length_c [9.0392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pu(CuAu)6]
_chemical_formula_sum '[Pu2 Cu12 Au12]'
_cell_volume [423.3168]
_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  0.0000  0.0000  1
  Cu  Cu1  8  0.2500  0.2500  0.2500  1
  Cu  Cu2  4  0.0000  0.5000  0.2651  1
  Au  Au3  4  0.0000  0.0000  0.3378  1
  Au  Au4  4  0.0000  0.3104  0.5000  1
  Au  Au5  4  0.0000  0.3433  0.0000  1
]