data_SiGeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   152.43
_cell_angle_beta   143.44
_cell_angle_gamma   46.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGeCl2
_chemical_formula_sum   'Si1 Ge1 Cl2'
_cell_volume   89.54
_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
  Si  Si3  1  0.0  0.0  0.55  1.0
  Ge  Ge2  1  0.64  0.0  0.82  1.0
  Cl  Cl0  1  0.64  0.0  0.1  1.0
  Cl  Cl1  1  0.0  0.0  0.5  1.0

data_SiGeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.32
_cell_length_c   6.88
_cell_angle_alpha   108.28
_cell_angle_beta   103.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGeCl2
_chemical_formula_sum   'Si1 Ge1 Cl2'
_cell_volume   89.54
_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
  Si  Si0  1  0.0  0.55  0.55  1.0
  Ge  Ge1  1  0.0  0.82  0.18  1.0
  Cl  Cl2  1  0.0  0.1  0.46  1.0
  Cl  Cl3  1  0.0  0.5  0.5  1.0

Si Ge Cl Cl
Si Ge Cl Cl 0 3 o o o 0 2 - o o 1 2 o o + 2 3 + o o 