data_Sc2TaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaTi
_chemical_formula_sum   'Sc2 Ta1 Ti1'
_cell_volume   82.73
_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  0.87  0.0  0.21  1.0
  Sc  Sc1  1  0.0  0.0  0.99  1.0
  Ta  Ta2  1  0.87  0.0  0.66  1.0
  Ti  Ti3  1  0.0  0.0  0.58  1.0

data_Sc2TaTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaTi
_chemical_formula_sum   'Sc2 Ta1 Ti1'
_cell_volume   82.73
_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  0.99  1.0
  Sc  Sc1  1  0.87  0.0  0.21  1.0
  Ta  Ta2  1  0.87  0.0  0.66  1.0
  Ti  Ti3  1  0.0  0.0  0.58  1.0

Sc Sc Ta Ti
Sc2TiTa crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one Sc(2), four equivalent Sc(1), and one Ti(1) atom. The Sc(1)-Sc(2) bond length is 2.14 Å. All Sc(1)-Sc(1) bond lengths are 2.96 Å. The Sc(1)-Ti(1) bond length is 3.59 Å. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one Sc(1), four equivalent Sc(2), and one Ta(1) atom. All Sc(2)-Sc(2) bond lengths are 2.96 Å. The Sc(2)-Ta(1) bond length is 3.27 Å. Ti(1) is bonded in a single-bond geometry to one Sc(1) and one Ta(1) atom. The Ti(1)-Ta(1) bond length is 0.82 Å. Ta(1) is bonded in a single-bond geometry to one Sc(2) and one Ti(1) atom.