data_[Al18Pd24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.5235]
_cell_length_b [11.5235]
_cell_length_c [5.3773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Al3Pd4]
_chemical_formula_sum '[Al18 Pd24]'
_cell_volume [618.3867]
_cell_formula_units_Z [6]
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  18  0.0462  0.8179  0.6888  1.0
  Pd  Pd1  18  0.0496  0.7984  0.1795  1.0
  Pd  Pd2  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  3  0.0000  0.0000  0.5000  1.0
]