data_[Ce12Pu4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pu  1.2800  1.7500  0.9675
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9794]
_cell_length_b [10.0294]
_cell_length_c [6.2172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ce3PuAu]
_chemical_formula_sum '[Ce12 Pu4 Au4]'
_cell_volume [497.5532]
_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
[
  Ce  Ce0  8  0.1927  0.5444  0.8912  1
  Ce  Ce1  4  0.0541  0.7500  0.3632  1
  Pu  Pu2  4  0.0000  0.0000  0.5000  1
  Au  Au3  4  0.0899  0.2500  0.1300  1
]