data_[Al21Ag36Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ag  1.9300  1.6000  1.0867
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8536]
_cell_length_b [11.8536]
_cell_length_c [8.6544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Al7Ag12Au]
_chemical_formula_sum '[Al21 Ag36 Au3]'
_cell_volume [1053.1065]
_cell_formula_units_Z [3]
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  0.0601  0.8180  0.9149  1.0
  Al  Al1  3  0.0000  0.0000  0.5000  1.0
  Ag  Ag2  18  0.0527  0.8399  0.2445  1.0
  Ag  Ag3  18  0.0616  0.8160  0.5842  1.0
  Au  Au4  3  0.0000  0.0000  0.0000  1.0
]