data_Ti3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   96.45
_cell_angle_beta   96.45
_cell_angle_gamma   140.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Ge
_chemical_formula_sum   'Ti12 Ge4'
_cell_volume   268.28
_cell_formula_units_Z   4
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  0.96  0.03  0.46  1.0
  Ti  Ti1  1  0.15  0.08  0.03  1.0
  Ti  Ti2  1  0.03  0.26  0.54  1.0
  Ti  Ti3  1  0.08  0.85  0.11  1.0
  Ti  Ti4  1  0.52  0.86  0.65  1.0
  Ti  Ti5  1  0.59  0.25  0.08  1.0
  Ti  Ti6  1  0.86  0.48  0.49  1.0
  Ti  Ti7  1  0.25  0.63  0.92  1.0
  Ti  Ti8  1  0.02  0.9  0.65  1.0
  Ti  Ti9  1  0.09  0.21  0.22  1.0
  Ti  Ti10  1  0.9  0.2  0.35  1.0
  Ti  Ti11  1  0.21  0.91  0.92  1.0
  Ge  Ge12  1  0.97  0.66  0.68  1.0
  Ge  Ge13  1  0.13  0.45  0.11  1.0
  Ge  Ge14  1  0.77  0.13  0.89  1.0
  Ge  Ge15  1  0.34  0.97  0.46  1.0

data_Ti3Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   83.55
_cell_angle_beta   70.42
_cell_angle_gamma   70.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Ge
_chemical_formula_sum   'Ti12 Ge4'
_cell_volume   268.28
_cell_formula_units_Z   4
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  0.03  0.92  0.54  1.0
  Ti  Ti1  1  0.08  0.08  0.97  1.0
  Ti  Ti2  1  0.2  0.7  0.65  1.0
  Ti  Ti3  1  0.21  0.88  0.78  1.0
  Ti  Ti4  1  0.25  0.33  0.92  1.0
  Ti  Ti5  1  0.26  0.77  0.46  1.0
  Ti  Ti6  1  0.48  0.38  0.51  1.0
  Ti  Ti7  1  0.63  0.62  0.08  1.0
  Ti  Ti8  1  0.85  0.23  0.89  1.0
  Ti  Ti9  1  0.86  0.67  0.35  1.0
  Ti  Ti10  1  0.9  0.12  0.35  1.0
  Ti  Ti11  1  0.91  0.3  0.08  1.0
  Ge  Ge12  1  0.13  0.63  0.11  1.0
  Ge  Ge13  1  0.45  0.68  0.89  1.0
  Ge  Ge14  1  0.66  0.32  0.32  1.0
  Ge  Ge15  1  0.97  0.37  0.54  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ge Ge Ge Ge
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ge Ge Ge Ge 0 2 + o o 0 9 + o o 0 10 o o o 1 11 o - - 1 3 o - o 1 9 o o o 2 10 - o o 3 11 o o - 3 15 o o o 4 14 o + o 4 15 o o o 5 11 o - - 6 12 o o o 6 15 + o o 6 15 o - o 7 14 - o o 7 11 o o o 7 13 o o + 8 12 - o o 8 15 o o o 9 10 - o o 9 13 o o o 11 12 - o o 12 15 + o o 13 14 - o - 
GeTi3 crystallizes in the triclinic P1 space group. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Ti(11) and one Ti(3) atom. The Ti(1)-Ti(11) bond length is 1.88 Å. The Ti(1)-Ti(3) bond length is 1.38 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one Ti(10), one Ti(12), and one Ti(4) atom. The Ti(2)-Ti(10) bond length is 2.03 Å. The Ti(2)-Ti(12) bond length is 1.79 Å. The Ti(2)-Ti(4) bond length is 1.62 Å. In the third Ti site, Ti(3) is bonded in a distorted L-shaped geometry to one Ti(1) and one Ti(11) atom. The Ti(3)-Ti(11) bond length is 1.52 Å. In the fourth Ti site, Ti(4) is bonded in a 3-coordinate geometry to one Ti(12), one Ti(2), and one Ge(4) atom. The Ti(4)-Ti(12) bond length is 1.82 Å. The Ti(4)-Ge(4) bond length is 2.68 Å. In the fifth Ti site, Ti(5) is bonded in a 2-coordinate geometry to one Ge(3) and one Ge(4) atom. The Ti(5)-Ge(3) bond length is 1.87 Å. The Ti(5)-Ge(4) bond length is 2.61 Å. In the sixth Ti site, Ti(6) is bonded in a 2-coordinate geometry to one Ti(12) and one Ge(3) atom. The Ti(6)-Ti(12) bond length is 1.89 Å. The Ti(6)-Ge(3) bond length is 2.67 Å. In the seventh Ti site, Ti(7) is bonded in a distorted single-bond geometry to one Ti(11), one Ge(1), and two equivalent Ge(4) atoms. The Ti(7)-Ti(11) bond length is 2.55 Å. The Ti(7)-Ge(1) bond length is 1.51 Å. There is one shorter (2.55 Å) and one longer (2.61 Å) Ti(7)-Ge(4) bond length. In the eighth Ti site, Ti(8) is bonded in a 1-coordinate geometry to one Ge(2) atom. The Ti(8)-Ge(2) bond length is 1.96 Å. In the ninth Ti site, Ti(9) is bonded in a distorted single-bond geometry to one Ge(1) and one Ge(4) atom. The Ti(9)-Ge(1) bond length is 1.66 Å. The Ti(9)-Ge(4) bond length is 2.75 Å. In the tenth Ti site, Ti(10) is bonded in a 1-coordinate geometry to one Ti(11), one Ti(2), and one Ge(2) atom. The Ti(10)-Ti(11) bond length is 1.80 Å. The Ti(10)-Ge(2) bond length is 1.93 Å. In the eleventh Ti site, Ti(11) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(10), one Ti(3), one Ti(7), and one Ge(2) atom. The Ti(11)-Ge(2) bond length is 2.51 Å. In the twelfth Ti site, Ti(12) is bonded in a distorted single-bond geometry to one Ti(2), one Ti(4), one Ti(6), and one Ge(1) atom. The Ti(12)-Ge(1) bond length is 1.81 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to one Ti(12), one Ti(7), and one Ti(9) atom. In the second Ge site, Ge(2) is bonded in a 2-coordinate geometry to one Ti(10), one Ti(11), and one Ti(8) atom. In the third Ge site, Ge(3) is bonded in a distorted single-bond geometry to one Ti(5) and one Ti(6) atom. In the fourth Ge site, Ge(4) is bonded in a 5-coordinate geometry to one Ti(4), one Ti(5), one Ti(9), and two equivalent Ti(7) atoms.