data_ScTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi3
_chemical_formula_sum   'Sc2 Ti6'
_cell_volume   148.0
_cell_formula_units_Z   2
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  0.02  0.74  0.52  1.0
  Sc  Sc1  1  0.0  0.49  0.17  1.0
  Ti  Ti2  1  0.0  0.68  0.52  1.0
  Ti  Ti3  1  0.44  0.39  0.52  1.0
  Ti  Ti4  1  0.56  0.39  0.52  1.0
  Ti  Ti5  1  0.46  0.84  0.17  1.0
  Ti  Ti6  1  0.58  0.84  0.17  1.0
  Ti  Ti7  1  0.02  0.55  0.17  1.0

data_ScTi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.69
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScTi3
_chemical_formula_sum   'Sc2 Ti6'
_cell_volume   148.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.17  0.01  0.63  1.0
  Ti  Ti1  2  0.17  0.43  0.27  1.0
  Ti  Ti2  2  0.17  0.55  0.27  1.0
  Ti  Ti3  2  0.17  0.99  0.57  1.0

Sc Sc Ti Ti Ti Ti Ti Ti
Sc Sc Ti Ti Ti Ti Ti Ti 0 2 o o o 1 7 o o o 3 4 o o o 5 6 o o o 
ScTi(Ti)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two scandium;titanium molecules and two Ti clusters. In each Ti cluster, there are two inequivalent Ti sites. In the first Ti site, Ti(2) is bonded in a single-bond geometry to one Ti(3) atom. The Ti(2)-Ti(3) bond length is 0.77 Å. In the second Ti site, Ti(3) is bonded in a distorted single-bond geometry to one Ti(2) atom.