data_Ti3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3In
_chemical_formula_sum   'Ti3 In1'
_cell_volume   73.52
_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  Ti1  1  0.46  0.46  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.46  0.46  0.59  1.0
  In  In0  1  0.0  0.0  0.3  1.0

data_Ti3In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3In
_chemical_formula_sum   'Ti6 In2'
_cell_volume   147.04
_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
  Ti  Ti1  2  0.46  0.0  0.0  1.0
  Ti  Ti2  2  0.46  0.0  0.59  1.0
  In  In3  2  0.0  0.0  0.3  1.0

Ti Ti Ti In
Ti Ti Ti In 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 2 o o - 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
Ti3In crystallizes in the monoclinic Cm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted square co-planar geometry to one Ti(3) and four equivalent Ti(2) atoms. The Ti(1)-Ti(3) bond length is 3.57 Å. There are a spread of Ti(1)-Ti(2) bond distances ranging from 1.91-2.22 Å. In the second Ti site, Ti(2) is bonded to four equivalent Ti(1) and one In(1) atom to form a mixture of edge and corner-sharing TiTi4In square pyramids. The Ti(2)-In(1) bond length is 2.55 Å. In the third Ti site, Ti(3) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ti(3), and four equivalent In(1) atoms. All Ti(3)-Ti(3) bond lengths are 2.92 Å. There are a spread of Ti(3)-In(1) bond distances ranging from 3.16-3.36 Å. In(1) is bonded in a distorted single-bond geometry to one Ti(2) and four equivalent Ti(3) atoms.