data_[Pu3Al36Ni18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.9711]
_cell_length_b [10.9711]
_cell_length_c [8.3143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pu(Al2Ni)6]
_chemical_formula_sum '[Pu3 Al36 Ni18]'
_cell_volume [866.6803]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Al  Al1  18  0.0000  0.3812  0.5000  1
  Al  Al2  18  0.0862  0.1724  0.3263  1
  Ni  Ni3  18  0.0507  0.5253  0.2515  1
]