data_TiFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.29
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSb2
_chemical_formula_sum   'Ti1 Fe1 Sb2'
_cell_volume   71.67
_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
  Fe  Fe0  1  0.0  0.0  0.46  1.0
  Sb  Sb1  1  0.57  0.65  0.04  1.0
  Sb  Sb2  1  0.57  0.65  0.88  1.0

data_TiFeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.29
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSb2
_chemical_formula_sum   'Ti1 Fe1 Sb2'
_cell_volume   71.67
_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  Ti0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.46  1.0
  Sb  Sb2  1  0.57  0.65  0.04  1.0
  Sb  Sb3  1  0.57  0.65  0.88  1.0

Ti Fe Sb Sb
TiFeSb2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 9-coordinate geometry to one Fe(1), four equivalent Sb(1), and four equivalent Sb(2) atoms. The Ti(1)-Fe(1) bond length is 3.17 Å. There are a spread of Ti(1)-Sb(1) bond distances ranging from 1.80-2.80 Å. There are a spread of Ti(1)-Sb(2) bond distances ranging from 1.97-2.92 Å. Fe(1) is bonded in a 7-coordinate geometry to one Ti(1), four equivalent Fe(1), one Sb(1), and one Sb(2) atom. There are two shorter (3.15 Å) and two longer (3.29 Å) Fe(1)-Fe(1) bond lengths. The Fe(1)-Sb(1) bond length is 3.39 Å. The Fe(1)-Sb(2) bond length is 3.39 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 2-coordinate geometry to four equivalent Ti(1), one Fe(1), and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 1.14 Å. In the second Sb site, Sb(2) is bonded in a 1-coordinate geometry to four equivalent Ti(1), one Fe(1), and one Sb(1) atom.