data_Ge2PbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   147.07
_cell_angle_beta   126.97
_cell_angle_gamma   63.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2PbAu
_chemical_formula_sum   'Ge2 Pb1 Au1'
_cell_volume   90.09
_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  0.65  0.84  1.0
  Ge  Ge2  1  0.68  0.0  0.2  1.0
  Pb  Pb3  1  0.0  0.0  0.04  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Ge2PbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.3
_cell_length_c   5.94
_cell_angle_alpha   116.51
_cell_angle_beta   106.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2PbAu
_chemical_formula_sum   'Ge2 Pb1 Au1'
_cell_volume   90.09
_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  Ge0  1  0.16  0.81  0.81  1.0
  Ge  Ge1  1  0.49  0.8  0.49  1.0
  Pb  Pb2  1  0.96  0.96  0.96  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

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