data_TiInSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiInSn
_chemical_formula_sum   'Ti1 In1 Sn1'
_cell_volume   79.05
_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  0.0  0.0  0.0  1.0
  In  In0  1  0.7  0.7  0.7  1.0
  Sn  Sn1  1  0.41  0.41  0.41  1.0

data_TiInSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiInSn
_chemical_formula_sum   'Ti3 In3 Sn3'
_cell_volume   237.16
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  In  In1  3  0.0  0.0  0.3  1.0
  Sn  Sn2  3  0.0  0.0  0.59  1.0

Ti In Sn
TiInSn is half-Heusler structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded to four equivalent In(1) and three equivalent Sn(1) atoms to form distorted TiIn4Sn3 hexagonal pyramids that share corners with six equivalent In(1)Ti4Sn4 hexagonal bipyramids, corners with six equivalent Ti(1)In4Sn3 hexagonal pyramids, edges with three equivalent In(1)Ti4Sn4 hexagonal bipyramids, and edges with six equivalent Ti(1)In4Sn3 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (3.50 Å) Ti(1)-In(1) bond length. All Ti(1)-Sn(1) bond lengths are 2.91 Å. In(1) is bonded to four equivalent Ti(1) and four equivalent Sn(1) atoms to form distorted InTi4Sn4 hexagonal bipyramids that share corners with six equivalent Ti(1)In4Sn3 hexagonal pyramids, edges with twelve equivalent In(1)Ti4Sn4 hexagonal bipyramids, and edges with three equivalent Ti(1)In4Sn3 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (3.50 Å) In(1)-Sn(1) bond length. Sn(1) is bonded in a 7-coordinate geometry to three equivalent Ti(1) and four equivalent In(1) atoms.