data_TiIn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.16
_cell_length_b   10.16
_cell_length_c   10.16
_cell_angle_alpha   18.71
_cell_angle_beta   18.71
_cell_angle_gamma   18.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Sn
_chemical_formula_sum   'Ti1 In2 Sn1'
_cell_volume   94.26
_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
  In  In0  1  0.0  0.0  0.22  1.0
  In  In1  1  0.0  0.0  0.72  1.0
  Sn  Sn2  1  0.0  0.0  0.97  1.0

data_TiIn2Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   3.3
_cell_length_c   10.16
_cell_angle_alpha   90.0
_cell_angle_beta   100.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiIn2Sn
_chemical_formula_sum   'Ti2 In4 Sn2'
_cell_volume   188.52
_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+1/2, y+1/2, z'
  4  '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
  In  In1  2  -0.0  0.0  0.78  1.0
  In  In2  2  -0.0  0.0  0.28  1.0
  Sn  Sn3  2  -0.0  0.0  0.03  1.0

Ti In In Sn
Ti In In Sn 0 3 o o - 0 1 o o o 0 2 o o - 1 3 o o - 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
TiIn2Sn crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiIn2Sn clusters. Ti(1) is bonded in a single-bond geometry to one In(1) and one Sn(1) atom. The Ti(1)-In(1) bond length is 2.23 Å. The Ti(1)-Sn(1) bond length is 0.33 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a single-bond geometry to one Ti(1) atom. In the second In site, In(2) is bonded in a single-bond geometry to one Sn(1) atom. The In(2)-Sn(1) bond length is 2.55 Å. Sn(1) is bonded in a single-bond geometry to one Ti(1) and one In(2) atom.