data_[Al3Ag36Au21]
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 [12.2253]
_cell_length_b [12.2253]
_cell_length_c [8.6647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AlAg12Au7]
_chemical_formula_sum '[Al3 Ag36 Au21]'
_cell_volume [1121.5182]
_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  3  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  18  0.0546  0.8087  0.5801  1.0
  Ag  Ag2  18  0.0562  0.8365  0.2564  1.0
  Au  Au3  18  0.0643  0.8316  0.9165  1.0
  Au  Au4  3  0.0000  0.0000  0.5000  1.0
]