data_GeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28
_cell_length_b   8.28
_cell_length_c   8.28
_cell_angle_alpha   20.55
_cell_angle_beta   20.55
_cell_angle_gamma   20.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRu
_chemical_formula_sum   'Ge2 Ru2'
_cell_volume   61.26
_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  0.39  1.0
  Ge  Ge1  1  0.0  0.0  0.93  1.0
  Ru  Ru2  1  0.0  0.0  0.19  1.0
  Ru  Ru3  1  0.0  0.0  0.12  1.0

data_GeRu
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.12
_cell_length_b   2.95
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   101.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   GeRu
_chemical_formula_sum   'Ge4 Ru4'
_cell_volume   122.53
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  -0.0  0.0  0.27  1.0
  Ru  Ru1  4  -0.0  0.0  0.47  1.0

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