data_[Pu4Hf16Ti4]
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
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9834]
_cell_length_b [5.3135]
_cell_length_c [12.1433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PuHf4Ti]
_chemical_formula_sum '[Pu4 Hf16 Ti4]'
_cell_volume [521.5954]
_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
[
  Pu  Pu0  4  0.2484  0.1592  0.0563  1
  Hf  Hf1  4  0.0777  0.6801  0.9390  1
  Hf  Hf2  4  0.0846  0.6942  0.6937  1
  Hf  Hf3  4  0.4194  0.7375  0.9338  1
  Hf  Hf4  4  0.4196  0.6499  0.1851  1
  Ti  Ti5  4  0.2529  0.2014  0.8071  1
]