data_Pb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   150.73
_cell_angle_beta   150.73
_cell_angle_gamma   41.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2Au
_chemical_formula_sum   'Pb2 Au1'
_cell_volume   79.5
_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  0.0  0.34  1.0
  Pb  Pb2  1  0.0  0.0  0.61  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Pb2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   110.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pb2Au
_chemical_formula_sum   'Pb4 Au2'
_cell_volume   159.0
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.11  0.5  0.61  1.0
  Pb  Pb1  2  0.34  0.0  0.34  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0

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