data_TiSn2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2Ge
_chemical_formula_sum   'Ti1 Sn2 Ge1'
_cell_volume   86.32
_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
  Sn  Sn1  1  0.01  0.0  0.7  1.0
  Sn  Sn2  1  0.01  0.0  0.05  1.0
  Ge  Ge0  1  0.0  0.0  0.38  1.0

data_TiSn2Ge
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.02
_cell_length_b   4.91
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   TiSn2Ge
_chemical_formula_sum   'Ti2 Sn4 Ge2'
_cell_volume   172.65
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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
  Sn  Sn1  2  0.0  0.0  0.3  1.0
  Sn  Sn2  2  0.0  0.0  0.95  1.0
  Ge  Ge3  2  0.0  0.0  0.62  1.0

Ti Sn Sn Ge
Ti Sn Sn Ge 0 2 o o o 0 1 o o - 0 3 o o o 1 3 o o o 1 1 o + o 1 1 + o o 1 2 o o + 2 3 o o o 3 3 o + o 3 3 + o o 
TiSn2Ge crystallizes in the triclinic P1 space group. Ti(1) is bonded in a single-bond geometry to one Sn(1) and one Sn(2) atom. The Ti(1)-Sn(1) bond length is 2.61 Å. The Ti(1)-Sn(2) bond length is 0.44 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to one Ti(1), four equivalent Sn(1), and one Ge(1) atom. All Sn(1)-Sn(1) bond lengths are 3.17 Å. The Sn(1)-Ge(1) bond length is 2.85 Å. In the second Sn site, Sn(2) is bonded in a single-bond geometry to one Ti(1) and one Ge(1) atom. The Sn(2)-Ge(1) bond length is 2.85 Å. Ge(1) is bonded in a linear geometry to one Sn(1) and one Sn(2) atom.