data_[Th20Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1757]
_cell_length_b [6.4570]
_cell_length_c [7.3141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th5Pd2]
_chemical_formula_sum '[Th20 Pd8]'
_cell_volume [805.6890]
_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
[
  Th  Th0  8  0.0958  0.0953  0.4224  1
  Th  Th1  8  0.2201  0.3778  0.8026  1
  Th  Th2  4  0.0000  0.3837  0.7500  1
  Pd  Pd3  8  0.1059  0.3421  0.0831  1
]