data_PbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbAu
_chemical_formula_sum   'Pb2 Au2'
_cell_volume   98.76
_cell_formula_units_Z   2
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  Pb2  1  0.35  0.25  0.66  1.0
  Pb  Pb3  1  0.35  0.75  0.71  1.0
  Au  Au0  1  0.35  0.25  0.81  1.0
  Au  Au1  1  0.35  0.75  0.57  1.0

data_PbAu
_symmetry_space_group_name_H-M   P2/c
_cell_length_a   3.44
_cell_length_b   8.37
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   93.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   13
_chemical_formula_structural   PbAu
_chemical_formula_sum   'Pb2 Au2'
_cell_volume   98.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z+1/2'
  4  'x, -y, z+1/2'
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  2  0.0  0.02  0.25  1.0
  Au  Au1  2  0.0  0.12  0.75  1.0

Pb Pb Au Au