data_[Ce20Pu8Al12]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.3305]
_cell_length_b [12.8840]
_cell_length_c [9.9100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ce5Pu2Al3]
_chemical_formula_sum '[Ce20 Pu8 Al12]'
_cell_volume [1063.6337]
_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  0.0000  0.2332  0.2500  1
  Ce  Ce1  8  0.2189  0.0865  0.0000  1
  Ce  Ce2  4  0.0000  0.5000  0.2500  1
  Pu  Pu3  8  0.0776  0.1401  0.5000  1
  Al  Al4  8  0.0739  0.3582  0.0000  1
  Al  Al5  4  0.0000  0.0000  0.2500  1
]