data_TiInSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiInSb2
_chemical_formula_sum   'Ti1 In1 Sb2'
_cell_volume   97.9
_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  0.83  0.83  0.83  1.0
  Sb  Sb1  1  0.49  0.49  0.49  1.0
  Sb  Sb2  1  0.66  0.66  0.66  1.0

data_TiInSb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiInSb2
_chemical_formula_sum   'Ti3 In3 Sb6'
_cell_volume   293.71
_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  0.17  1.0
  Sb  Sb2  3  0.0  0.0  0.34  1.0
  Sb  Sb3  3  0.0  0.0  0.51  1.0

Ti In Sb Sb
TiInSb2 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 4-coordinate geometry to one In(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. The Ti(1)-In(1) bond length is 2.17 Å. All Ti(1)-Sb(1) bond lengths are 3.57 Å. All Ti(1)-Sb(2) bond lengths are 2.99 Å. In(1) is bonded to one Ti(1), one Sb(2), and three equivalent Sb(1) atoms to form distorted InTiSb4 trigonal bipyramids that share corners with six equivalent In(1)TiSb4 trigonal bipyramids and edges with three equivalent Sb(2)Ti3InSb trigonal bipyramids. The In(1)-Sb(2) bond length is 2.17 Å. All In(1)-Sb(1) bond lengths are 2.99 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to three equivalent Ti(1), three equivalent In(1), and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 2.17 Å. In the second Sb site, Sb(2) is bonded to three equivalent Ti(1), one In(1), and one Sb(1) atom to form distorted SbTi3InSb trigonal bipyramids that share corners with six equivalent Sb(2)Ti3InSb trigonal bipyramids and edges with three equivalent In(1)TiSb4 trigonal bipyramids.