data_Al2PbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   145.83
_cell_angle_beta   128.93
_cell_angle_gamma   62.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2PbAu
_chemical_formula_sum   'Al2 Pb1 Au1'
_cell_volume   85.27
_cell_formula_units_Z   1
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  1  0.0  0.0  0.24  1.0
  Al  Al1  1  0.71  0.0  0.65  1.0
  Pb  Pb3  1  0.0  0.51  0.39  1.0
  Au  Au2  1  0.0  0.0  0.65  1.0

data_Al2PbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.02
_cell_length_c   5.82
_cell_angle_alpha   115.54
_cell_angle_beta   107.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2PbAu
_chemical_formula_sum   'Al2 Pb1 Au1'
_cell_volume   85.27
_cell_formula_units_Z   1
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  1  0.0  0.24  0.24  1.0
  Al  Al1  1  0.0  0.65  0.94  1.0
  Pb  Pb2  1  0.49  0.88  0.88  1.0
  Au  Au3  1  0.0  0.65  0.65  1.0

Al Al Pb Au
Al Al Pb Au 0 2 o o o 0 1 - o - 0 3 o o o 1 3 + o o 1 2 + o + 1 2 + - o 2 3 o + o 