data_[Pu2Hf6Zr12]
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
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.1645]
_cell_length_b [12.5243]
_cell_length_c [13.0363]
_cell_angle_alpha [63.8320]
_cell_angle_beta [84.4279]
_cell_angle_gamma [87.6977]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pu(HfZr2)3]
_chemical_formula_sum '[Pu2 Hf6 Zr12]'
_cell_volume [461.5224]
_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
[
  Pu  Pu0  2  0.1211  0.9310  0.2375  1
  Hf  Hf1  2  0.2802  0.8350  0.8744  1
  Hf  Hf2  2  0.3166  0.6671  0.7249  1
  Hf  Hf3  2  0.4460  0.3137  0.6660  1
  Zr  Zr4  2  0.0611  0.4459  0.4184  1
  Zr  Zr5  2  0.1427  0.1878  0.5195  1
  Zr  Zr6  2  0.1725  0.6070  0.1646  1
  Zr  Zr7  2  0.2318  0.0781  0.3632  1
  Zr  Zr8  2  0.2436  0.3877  0.0478  1
  Zr  Zr9  2  0.2828  0.1330  0.9335  1
]