data_TiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.98
_cell_angle_alpha   102.53
_cell_angle_beta   102.53
_cell_angle_gamma   40.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe
_chemical_formula_sum   'Ti3 Ge3'
_cell_volume   98.96
_cell_formula_units_Z   3
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  0.96  0.0  0.15  1.0
  Ti  Ti4  1  0.27  0.0  0.39  1.0
  Ti  Ti5  1  0.81  0.0  0.4  1.0
  Ge  Ge0  1  0.39  0.0  0.26  1.0
  Ge  Ge1  1  0.05  0.0  0.84  1.0
  Ge  Ge2  1  0.3  0.0  0.44  1.0

data_TiGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.1
_cell_length_c   5.98
_cell_angle_alpha   102.53
_cell_angle_beta   90.0
_cell_angle_gamma   110.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe
_chemical_formula_sum   'Ti3 Ge3'
_cell_volume   98.96
_cell_formula_units_Z   3
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  Ti0  1  0.0  0.04  0.85  1.0
  Ti  Ti1  1  0.0  0.19  0.6  1.0
  Ti  Ti2  1  0.0  0.73  0.61  1.0
  Ge  Ge3  1  0.0  0.61  0.74  1.0
  Ge  Ge4  1  0.0  0.7  0.56  1.0
  Ge  Ge5  1  0.0  0.95  0.16  1.0

Ti Ti Ti Ge Ge Ge
Ti Ti Ti Ge Ge Ge 0 2 o o o 0 4 + o - 0 5 + o o 0 3 + o o 0 1 + o o 1 5 o o o 1 2 - o o 1 3 o o o 2 3 o o o 3 5 o o o 