data_GePbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePbAu2
_chemical_formula_sum   'Ge1 Pb1 Au2'
_cell_volume   87.28
_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  Ge2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.31  0.0  0.0  1.0
  Au  Au0  1  0.65  0.21  0.84  1.0
  Au  Au1  1  0.65  0.79  0.84  1.0

data_GePbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   94.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePbAu2
_chemical_formula_sum   'Ge1 Pb1 Au2'
_cell_volume   87.28
_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  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.31  0.0  1.0
  Au  Au2  1  0.84  0.65  0.21  1.0
  Au  Au3  1  0.84  0.65  0.79  1.0

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