data_[Th4Al20Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0772]
_cell_length_b [12.9226]
_cell_length_c [12.5159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThAl5Pd3]
_chemical_formula_sum '[Th4 Al20 Pd12]'
_cell_volume [659.4380]
_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  0.0000  0.1612  0.2500  1
  Al  Al1  8  0.0000  0.2002  0.5600  1
  Al  Al2  8  0.0000  0.4385  0.1488  1
  Al  Al3  4  0.0000  0.0000  0.0000  1
  Pd  Pd4  8  0.0000  0.3906  0.5495  1
  Pd  Pd5  4  0.0000  0.1324  0.7500  1
]