data_GeRu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRu2Cl
_chemical_formula_sum   'Ge1 Ru2 Cl1'
_cell_volume   62.59
_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
  Ge  Ge1  1  0.0  0.0  0.06  1.0
  Ru  Ru2  1  0.48  0.0  1.0  1.0
  Ru  Ru3  1  0.48  0.0  0.11  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_GeRu2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.0
_cell_length_b   5.14
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GeRu2Cl
_chemical_formula_sum   'Ge2 Ru4 Cl2'
_cell_volume   125.2
_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
  Ge  Ge0  2  0.0  0.0  0.94  1.0
  Ru  Ru1  2  0.02  0.5  0.0  1.0
  Ru  Ru2  2  0.02  0.5  0.89  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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