data_[Pu2Hf8Zr2]
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 [P2_1/m]
_cell_length_a [6.3625]
_cell_length_b [4.4990]
_cell_length_c [10.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PuHf4Zr]
_chemical_formula_sum '[Pu2 Hf8 Zr2]'
_cell_volume [272.6475]
_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  0.0823  0.7500  0.9143  1
  Hf  Hf1  2  0.0783  0.2500  0.4159  1
  Hf  Hf2  2  0.2493  0.2500  0.7506  1
  Hf  Hf3  2  0.2502  0.7500  0.2493  1
  Hf  Hf4  2  0.4193  0.2500  0.0847  1
  Zr  Zr5  2  0.4150  0.7500  0.5848  1
]