data_[Sc6Al6Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.2832]
_cell_length_b [7.2832]
_cell_length_c [7.2910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [ScAlAu]
_chemical_formula_sum '[Sc6 Al6 Au6]'
_cell_volume [334.9409]
_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
[
  Sc  Sc0  6  0.0139  0.6046  0.7500  1
  Al  Al1  6  0.0000  0.2626  0.0000  1
  Au  Au2  4  0.3333  0.6667  0.0196  1
  Au  Au3  2  0.0000  0.0000  0.2500  1
]