data_Ti2InFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   8.54
_cell_angle_alpha   20.55
_cell_angle_beta   20.55
_cell_angle_gamma   20.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InFe
_chemical_formula_sum   'Ti2 In1 Fe1'
_cell_volume   67.09
_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  0.66  1.0
  Ti  Ti3  1  0.0  0.0  0.41  1.0
  In  In1  1  0.0  0.0  0.53  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Ti2InFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   3.05
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   101.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2InFe
_chemical_formula_sum   'Ti4 In2 Fe2'
_cell_volume   134.18
_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  0.34  1.0
  Ti  Ti1  2  0.0  0.0  0.59  1.0
  In  In2  2  -0.0  0.0  0.47  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Ti Ti In Fe
Ti Ti In Fe 0 2 o o o 0 3 o o + 1 2 o o o 1 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
Ti2FeIn crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Fe(1) and one In(1) atom. The Ti(1)-Fe(1) bond length is 2.93 Å. The Ti(1)-In(1) bond length is 1.07 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Fe(1) and one In(1) atom. The Ti(2)-Fe(1) bond length is 3.47 Å. The Ti(2)-In(1) bond length is 1.07 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to one Ti(1); one Ti(2); and six Fe(1,1) atoms. All Fe(1)-Fe(1,1) bond lengths are 3.05 Å. In the second Fe site, Fe(1) is bonded in a 8-coordinate geometry to one Ti(1); one Ti(2); and six Fe(1,1) atoms. The Fe(1)-Ti(1) bond length is 2.93 Å. The Fe(1)-Ti(2) bond length is 3.47 Å. Both Fe(1)-Fe(1) bond lengths are 3.05 Å. In(1) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom.