data_TiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe
_chemical_formula_sum   'Ti2 Ge2'
_cell_volume   70.78
_cell_formula_units_Z   2
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  Ti2  1  0.51  0.87  0.38  1.0
  Ti  Ti3  1  0.0  0.74  0.6  1.0
  Ge  Ge0  1  0.51  0.87  0.78  1.0
  Ge  Ge1  1  0.0  0.74  0.2  1.0

data_TiGe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiGe
_chemical_formula_sum   'Ti2 Ge2'
_cell_volume   70.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.25  0.56  0.89  1.0
  Ge  Ge1  2  0.25  0.56  0.29  1.0

Ti Ti Ge Ge