data_[Pu4Sc4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9758]
_cell_length_b [6.2663]
_cell_length_c [8.0187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PuScO5]
_chemical_formula_sum '[Pu4 Sc4 O20]'
_cell_volume [401.6452]
_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  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.0000  0.4674  0.2500  1
  O  O2  8  0.0131  0.3040  0.9470  1
  O  O3  8  0.2371  0.0197  0.6259  1
  O  O4  4  0.0000  0.1363  0.2500  1
]