data_GeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   3.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRu2
_chemical_formula_sum   'Ge3 Ru6'
_cell_volume   132.12
_cell_formula_units_Z   3
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  0.62  0.94  1.0
  Ge  Ge1  1  0.13  0.81  0.94  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.59  0.0  0.94  1.0
  Ru  Ru4  1  0.21  0.37  0.94  1.0
  Ru  Ru5  1  0.34  0.05  0.94  1.0
  Ru  Ru6  1  0.72  0.0  0.0  1.0
  Ru  Ru7  1  0.14  0.22  0.0  1.0
  Ru  Ru8  1  0.27  0.21  0.0  1.0

data_GeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRu2
_chemical_formula_sum   'Ge3 Ru6'
_cell_volume   132.12
_cell_formula_units_Z   3
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  0.94  0.0  0.62  1.0
  Ge  Ge2  1  0.94  0.13  0.81  1.0
  Ru  Ru3  1  0.0  0.72  0.0  1.0
  Ru  Ru4  1  0.0  0.14  0.22  1.0
  Ru  Ru5  1  0.0  0.27  0.21  1.0
  Ru  Ru6  1  0.94  0.21  0.37  1.0
  Ru  Ru7  1  0.94  0.34  0.05  1.0
  Ru  Ru8  1  0.94  0.59  0.0  1.0

Ge Ge Ge Ru Ru Ru Ru Ru Ru
Ge Ge Ge Ru Ru Ru Ru Ru Ru 0 1 o o o 1 5 o + o 2 7 o o o 3 6 o o + 4 7 o o + 5 8 o o + 7 8 o o o 