data_[Al21Pb18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7394]
_cell_length_b [5.7394]
_cell_length_c [33.0418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al7Pb6]
_chemical_formula_sum '[Al21 Pb18]'
_cell_volume [942.6142]
_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  0.0063  0.5031  0.0926  1
  Al  Al1  3  -0.0000  -0.0000  0.5000  1
  Pb  Pb2  6  0.0000  0.0000  0.0522  1
  Pb  Pb3  6  0.0000  0.0000  0.1596  1
  Pb  Pb4  6  0.0000  0.0000  0.3271  1
]