data_[Ce2Pu2Au2]
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 [Cm]
_cell_length_a [8.8131]
_cell_length_b [3.5265]
_cell_length_c [5.5010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CePuAu]
_chemical_formula_sum '[Ce2 Pu2 Au2]'
_cell_volume [149.2733]
_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
[
  Ce  Ce0  2  0.2954  0.5000  0.2976  1
  Pu  Pu1  2  0.0070  0.0000  0.0144  1
  Au  Au2  2  0.1976  0.0000  0.6880  1
]