data_Sc2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14
_cell_length_b   9.14
_cell_length_c   9.14
_cell_angle_alpha   19.74
_cell_angle_beta   19.74
_cell_angle_gamma   19.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiFe
_chemical_formula_sum   'Sc2 Ti1 Fe1'
_cell_volume   76.22
_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
  Sc  Sc1  1  0.0  0.0  0.39  1.0
  Sc  Sc2  1  0.0  0.0  0.35  1.0
  Ti  Ti3  1  0.0  0.0  0.92  1.0
  Fe  Fe0  1  0.0  0.0  0.55  1.0

data_Sc2TiFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   3.13
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   101.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TiFe
_chemical_formula_sum   'Sc4 Ti2 Fe2'
_cell_volume   152.44
_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
  Sc  Sc0  2  0.0  0.0  0.61  1.0
  Sc  Sc1  2  0.0  0.0  0.65  1.0
  Ti  Ti2  2  0.0  0.0  0.08  1.0
  Fe  Fe3  2  0.0  0.0  0.45  1.0

Sc Sc Ti Fe
Sc2TiFe crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a linear geometry to one Sc(2) and one Fe(1) atom. The Sc(1)-Sc(2) bond length is 0.35 Å. The Sc(1)-Fe(1) bond length is 1.52 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Sc(1) and one Ti(1) atom. The Sc(2)-Ti(1) bond length is 3.89 Å. Ti(1) is bonded to one Sc(2), six equivalent Ti(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing TiScTi6Fe hexagonal bipyramids. All Ti(1)-Ti(1) bond lengths are 3.13 Å. The Ti(1)-Fe(1) bond length is 3.37 Å. Fe(1) is bonded in a single-bond geometry to one Sc(1) and one Ti(1) atom.