data_Sr2GeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59
_cell_length_b   8.59
_cell_length_c   8.59
_cell_angle_alpha   28.86
_cell_angle_beta   28.86
_cell_angle_gamma   28.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2GeRu
_chemical_formula_sum   'Sr2 Ge1 Ru1'
_cell_volume   130.51
_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
  Sr  Sr2  1  0.0  0.0  0.97  1.0
  Sr  Sr3  1  0.0  0.0  0.21  1.0
  Ge  Ge0  1  0.0  0.0  0.3  1.0
  Ru  Ru1  1  0.0  0.0  0.53  1.0

data_Sr2GeRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.41
_cell_length_b   4.28
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   106.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2GeRu
_chemical_formula_sum   'Sr4 Ge2 Ru2'
_cell_volume   261.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  '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
  Sr  Sr0  2  0.0  0.0  0.03  1.0
  Sr  Sr1  2  0.0  0.0  0.79  1.0
  Ge  Ge2  2  0.0  0.0  0.7  1.0
  Ru  Ru3  2  0.0  0.0  0.47  1.0

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