data_TiGeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeSb2
_chemical_formula_sum   'Ti1 Ge1 Sb2'
_cell_volume   87.49
_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  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.43  1.0
  Sb  Sb1  1  0.78  0.78  0.36  1.0
  Sb  Sb2  1  0.78  0.78  0.51  1.0

data_TiGeSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGeSb2
_chemical_formula_sum   'Ti2 Ge2 Sb4'
_cell_volume   174.99
_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  0.0  0.0  0.0  1.0
  Ge  Ge1  2  0.0  0.0  0.43  1.0
  Sb  Sb2  2  0.28  0.5  0.36  1.0
  Sb  Sb3  2  0.28  0.5  0.51  1.0

Ti Ge Sb Sb
Ti Ge Sb Sb 0 3 - - - 0 2 - - o 0 0 + o o 0 0 o + o 0 1 o o o 1 2 - - o 1 3 - - o 2 3 o o o 