data_[Pu2Hf8Sc10]
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
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6856]
_cell_length_b [3.1860]
_cell_length_c [9.5826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuHf4Sc5]
_chemical_formula_sum '[Pu2 Hf8 Sc10]'
_cell_volume [489.8493]
_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  0.0000  0.5000  0.0000  1
  Hf  Hf1  4  0.0347  0.0000  0.2735  1
  Hf  Hf2  4  0.1762  0.5000  0.5032  1
  Sc  Sc3  4  0.1566  0.0000  0.8129  1
  Sc  Sc4  4  0.1774  0.0000  0.1803  1
  Sc  Sc5  2  0.0000  0.5000  0.5000  1
]