data_[Pu2Cu2Au22]
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 [C2/m]
_cell_length_a [5.5461]
_cell_length_b [13.6140]
_cell_length_c [7.1874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuCuAu11]
_chemical_formula_sum '[Pu2 Cu2 Au22]'
_cell_volume [501.1076]
_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  2  0.0000  0.5000  0.5000  1
  Au  Au2  8  0.0975  0.3954  0.2171  1
  Au  Au3  8  0.1894  0.8316  0.3543  1
  Au  Au4  4  0.2500  0.2500  0.0000  1
  Au  Au5  2  0.0000  0.0000  0.5000  1
]