data_[Pu2Th4Sc16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1679]
_cell_length_b [6.0833]
_cell_length_c [6.4519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu(ThSc4)2]
_chemical_formula_sum '[Pu2 Th4 Sc16]'
_cell_volume [576.0686]
_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  0.0000  0.0000  1
  Th  Th1  4  0.2438  0.0000  0.3256  1
  Sc  Sc2  8  0.0732  0.2603  0.3907  1
  Sc  Sc3  4  0.0982  0.5000  0.9456  1
  Sc  Sc4  4  0.1809  0.0000  0.7972  1
]