data_[Th4Cd4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Cd  1.6900  1.5500  1.0900
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6911]
_cell_length_b [7.9116]
_cell_length_c [9.1109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ThCdPd3]
_chemical_formula_sum '[Th4 Cd4 Pd12]'
_cell_volume [410.2239]
_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  4  0.0105  0.2500  0.0106  1
  Cd  Cd1  4  0.0000  0.0000  0.5000  1
  Pd  Pd2  8  0.2039  0.5586  0.7669  1
  Pd  Pd3  4  0.0501  0.7500  0.2911  1
]