data_GeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   9.85
_cell_length_c   9.85
_cell_angle_alpha   162.24
_cell_angle_beta   162.24
_cell_angle_gamma   25.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRu2
_chemical_formula_sum   'Ge2 Ru4'
_cell_volume   88.73
_cell_formula_units_Z   2
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  0.52  0.8  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.52  0.0  0.17  1.0
  Ru  Ru3  1  0.0  0.0  0.24  1.0
  Ru  Ru4  1  0.52  0.0  0.44  1.0
  Ru  Ru5  1  0.0  0.0  0.98  1.0

data_GeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.85
_cell_angle_alpha   98.88
_cell_angle_beta   98.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRu2
_chemical_formula_sum   'Ge2 Ru4'
_cell_volume   88.73
_cell_formula_units_Z   2
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
  Ge  Ge1  1  0.72  0.52  0.72  1.0
  Ru  Ru2  1  0.02  0.0  0.02  1.0
  Ru  Ru3  1  0.56  0.0  0.08  1.0
  Ru  Ru4  1  0.76  0.0  0.76  1.0
  Ru  Ru5  1  0.83  0.0  0.35  1.0

Ge Ge Ru Ru Ru Ru
Ge Ge Ru Ru Ru Ru 0 3 o + + 0 3 o o o 1 5 o o - 1 4 o o o 1 4 - o - 2 2 + o + 2 2 o + + 2 5 o o - 2 4 o o o 4 5 o o - 4 5 + o o 