data_[Al68Si16Pd32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.9921]
_cell_length_b [12.9921]
_cell_length_c [10.8026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Al17(SiPd2)4]
_chemical_formula_sum '[Al68 Si16 Pd32]'
_cell_volume [1823.4104]
_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
[
  Al  Al0  16  0.0103  0.2186  0.4802  1
  Al  Al1  16  0.0729  0.4035  0.9733  1
  Al  Al2  16  0.0866  0.2482  0.1996  1
  Al  Al3  16  0.2102  0.2789  0.7774  1
  Al  Al4  4  0.0000  0.0000  0.5000  1
  Si  Si5  16  0.0495  0.4151  0.3613  1
  Pd  Pd6  16  0.0951  0.3677  0.5972  1
  Pd  Pd7  16  0.0957  0.2092  0.9580  1
]