data_[Pb18Au21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7955]
_cell_length_b [5.7955]
_cell_length_c [32.1411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pb6Au7]
_chemical_formula_sum '[Pb18 Au21]'
_cell_volume [934.9073]
_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
[
  Pb  Pb0  6  0.0000  0.0000  0.0506  1.0
  Pb  Pb1  6  0.0000  0.0000  0.1551  1.0
  Pb  Pb2  6  0.0000  0.0000  0.3307  1.0
  Au  Au3  18  0.0001  0.5000  0.9079  1.0
  Au  Au4  3  -0.0000  -0.0000  0.5000  1.0
]