data_Sc2TiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   135.34
_cell_angle_beta   135.34
_cell_angle_gamma   65.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiSb
_chemical_formula_sum   'Sc2 Ti1 Sb1'
_cell_volume   84.65
_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  0.0  1.0
  Sc  Sc2  1  0.12  0.0  0.35  1.0
  Ti  Ti3  1  0.0  0.0  0.71  1.0
  Sb  Sb0  1  0.0  0.12  0.35  1.0

data_Sc2TiSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   5.58
_cell_angle_alpha   112.33
_cell_angle_beta   112.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiSb
_chemical_formula_sum   'Sc2 Ti1 Sb1'
_cell_volume   84.65
_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  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.35  0.23  0.23  1.0
  Ti  Ti2  1  0.71  0.71  0.71  1.0
  Sb  Sb3  1  0.23  0.35  0.23  1.0

Sc Sc Ti Sb
Sc2TiSb crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Sc2TiSb cluster. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Sb(1) atom. The Sc(1)-Ti(1) bond length is 1.64 Å. The Sc(1)-Sb(1) bond length is 1.57 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Sb(1) atom. The Sc(2)-Sb(1) bond length is 0.72 Å. Ti(1) is bonded in a distorted single-bond geometry to one Sc(1) atom. Sb(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Sc(2) atom.