data_TiInSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_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   78.68
_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  0.4  0.4  0.4  1.0
  Sn  Sn1  1  0.7  0.7  0.7  1.0

data_TiInSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.78
_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   236.05
_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  0.6  1.0
  Sn  Sn2  3  0.0  0.0  0.3  1.0

Ti In Sn
Ti In Sn 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 - o o 1 2 o - o 1 2 o o - 
TiInSn is half-Heusler structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded to three equivalent In(1) and four equivalent Sn(1) atoms to form a mixture of distorted edge and corner-sharing TiIn3Sn4 hexagonal pyramids. All Ti(1)-In(1) bond lengths are 2.89 Å. There are three shorter (2.81 Å) and one longer (3.53 Å) Ti(1)-Sn(1) bond length. In(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ti(1) and four equivalent Sn(1) atoms. There are three shorter (2.81 Å) and one longer (3.53 Å) In(1)-Sn(1) bond length. Sn(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1) and four equivalent In(1) atoms.