data_Ti2NbGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.55
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   96.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbGe
_chemical_formula_sum   'Ti2 Nb1 Ge1'
_cell_volume   66.98
_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  Ti2  1  0.29  0.28  0.79  1.0
  Ti  Ti3  1  0.04  0.28  0.3  1.0
  Nb  Nb1  1  0.16  0.0  0.54  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_Ti2NbGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.55
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   96.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbGe
_chemical_formula_sum   'Ti2 Nb1 Ge1'
_cell_volume   66.98
_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  Ti0  1  0.04  0.28  0.3  1.0
  Ti  Ti1  1  0.29  0.28  0.79  1.0
  Nb  Nb2  1  0.16  0.0  0.54  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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