data_GePb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePb2Au
_chemical_formula_sum   'Ge1 Pb2 Au1'
_cell_volume   101.84
_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
  Ge  Ge1  1  0.0  0.0  0.73  1.0
  Pb  Pb2  1  0.77  0.77  0.82  1.0
  Pb  Pb3  1  0.0  0.0  0.4  1.0
  Au  Au0  1  0.77  0.77  0.42  1.0

data_GePb2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GePb2Au
_chemical_formula_sum   'Ge2 Pb4 Au2'
_cell_volume   203.68
_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
  Ge  Ge0  2  0.0  0.0  0.73  1.0
  Pb  Pb1  2  0.0  0.0  0.4  1.0
  Pb  Pb2  2  0.27  0.5  0.82  1.0
  Au  Au3  2  0.27  0.5  0.42  1.0

Ge Pb Pb Au
Ge Pb Pb Au 0 1 - - o 2 3 - - o 