data_TiGe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Cl
_chemical_formula_sum   'Ti1 Ge2 Cl1'
_cell_volume   78.09
_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
  Ti  Ti3  1  0.56  0.56  0.86  1.0
  Ge  Ge1  1  0.56  0.56  0.54  1.0
  Ge  Ge2  1  0.0  0.0  0.2  1.0
  Cl  Cl0  1  0.0  0.0  0.35  1.0

data_TiGe2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGe2Cl
_chemical_formula_sum   'Ti2 Ge4 Cl2'
_cell_volume   156.17
_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
  Ti  Ti0  2  0.06  0.5  0.86  1.0
  Ge  Ge1  2  0.0  0.0  0.2  1.0
  Ge  Ge2  2  0.06  0.5  0.54  1.0
  Cl  Cl3  2  0.0  0.0  0.35  1.0

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