data_TiInGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59
_cell_length_b   9.59
_cell_length_c   9.59
_cell_angle_alpha   18.72
_cell_angle_beta   18.72
_cell_angle_gamma   18.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiInGe2
_chemical_formula_sum   'Ti1 In1 Ge2'
_cell_volume   79.33
_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
  In  In2  1  0.0  0.0  0.13  1.0
  Ge  Ge0  1  0.0  0.0  0.37  1.0
  Ge  Ge1  1  0.0  0.0  0.88  1.0

data_TiInGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   3.12
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   100.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiInGe2
_chemical_formula_sum   'Ti2 In2 Ge4'
_cell_volume   158.66
_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
  In  In1  2  0.0  0.0  0.87  1.0
  Ge  Ge2  2  -0.0  0.0  0.63  1.0
  Ge  Ge3  2  0.0  0.0  0.12  1.0

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