data_Pb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2Au
_chemical_formula_sum   'Pb2 Au1'
_cell_volume   83.92
_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
  Pb  Pb1  1  0.0  0.87  0.0  1.0
  Pb  Pb2  1  0.48  0.43  0.93  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Pb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2Au
_chemical_formula_sum   'Pb2 Au1'
_cell_volume   83.92
_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
  Pb  Pb0  1  0.0  0.0  0.87  1.0
  Pb  Pb1  1  0.93  0.48  0.43  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0

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