data_SiGe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   3.93
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   117.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Cl
_chemical_formula_sum   'Si1 Ge2 Cl1'
_cell_volume   85.22
_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  0.89  0.0  0.51  1.0
  Ge  Ge1  1  0.03  0.0  0.29  1.0
  Ge  Ge2  1  0.49  0.96  0.25  1.0
  Cl  Cl0  1  0.05  0.96  0.15  1.0

data_SiGe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.84
_cell_length_c   5.05
_cell_angle_alpha   117.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Cl
_chemical_formula_sum   'Si1 Ge2 Cl1'
_cell_volume   85.22
_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  0.11  0.49  1.0
  Ge  Ge1  1  0.0  0.97  0.71  1.0
  Ge  Ge2  1  0.04  0.51  0.75  1.0
  Cl  Cl3  1  0.04  0.95  0.85  1.0

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