data_NaScTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   5.12
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   100.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScTi2
_chemical_formula_sum   'Na1 Sc1 Ti2'
_cell_volume   86.56
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.9  0.0  0.9  1.0
  Ti  Ti2  1  0.85  0.56  0.15  1.0
  Ti  Ti3  1  0.95  0.56  0.65  1.0

data_NaScTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.12
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   100.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScTi2
_chemical_formula_sum   'Na1 Sc1 Ti2'
_cell_volume   86.56
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.9  0.0  0.9  1.0
  Ti  Ti2  1  0.85  0.56  0.15  1.0
  Ti  Ti3  1  0.95  0.56  0.65  1.0

Na Sc Ti Ti
NaScTi2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a single-bond geometry to one Sc(1) and one Ti(1) atom. The Na(1)-Sc(1) bond length is 0.60 Å. The Na(1)-Ti(1) bond length is 2.49 Å. Sc(1) is bonded in a single-bond geometry to one Na(1) and two equivalent Ti(2) atoms. There is one shorter (2.71 Å) and one longer (3.25 Å) Sc(1)-Ti(2) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Na(1) and two equivalent Ti(2) atoms. There is one shorter (2.89 Å) and one longer (3.04 Å) Ti(1)-Ti(2) bond length. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Ti(1), and two equivalent Ti(2) atoms. Both Ti(2)-Ti(2) bond lengths are 2.91 Å.