data_GeRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   2.86
_cell_angle_alpha   104.08
_cell_angle_beta   104.08
_cell_angle_gamma   117.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRu2Au
_chemical_formula_sum   'Ge1 Ru2 Au1'
_cell_volume   62.68
_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  0.0  1.0
  Ru  Ru2  1  0.7  0.26  0.27  1.0
  Ru  Ru3  1  0.7  0.74  0.27  1.0
  Au  Au0  1  0.74  0.0  0.0  1.0

data_GeRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.86
_cell_length_c   5.28
_cell_angle_alpha   116.34
_cell_angle_beta   104.08
_cell_angle_gamma   93.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRu2Au
_chemical_formula_sum   'Ge1 Ru2 Au1'
_cell_volume   62.68
_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
  Ru  Ru1  1  0.01  0.74  0.45  1.0
  Ru  Ru2  1  0.52  0.26  0.96  1.0
  Au  Au3  1  0.0  0.0  0.74  1.0

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