data_[Th12Pd8Ru4]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1224]
_cell_length_b [5.7504]
_cell_length_c [7.3486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th3Pd2Ru]
_chemical_formula_sum '[Th12 Pd8 Ru4]'
_cell_volume [582.7209]
_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  0.1675  0.1071  0.6410  1
  Th  Th1  4  0.0000  0.3683  0.2500  1
  Pd  Pd2  8  0.1629  0.3903  0.0106  1
  Ru  Ru3  4  0.0000  0.1328  0.7500  1
]