data_[Pu2Hf1Al6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [7.9260]
_cell_length_b [7.9260]
_cell_length_c [3.2234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Pu2HfAl6]
_chemical_formula_sum '[Pu2 Hf1 Al6]'
_cell_volume [175.3703]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.0000  1
  Hf  Hf1  1  0.0000  0.0000  0.0000  1
  Al  Al2  6  0.0000  0.3281  0.5000  1
]