data_Si2GeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   4.07
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2GeRu
_chemical_formula_sum   'Si2 Ge1 Ru1'
_cell_volume   60.11
_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
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.53  0.0  0.41  1.0
  Ge  Ge0  1  0.53  0.04  0.0  1.0
  Ru  Ru1  1  0.0  0.04  0.41  1.0

data_Si2GeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.07
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2GeRu
_chemical_formula_sum   'Si2 Ge1 Ru1'
_cell_volume   60.11
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.53  0.0  0.41  1.0
  Ge  Ge2  1  0.53  0.04  0.0  1.0
  Ru  Ru3  1  0.0  0.04  0.41  1.0

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