data_KScTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.55
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   92.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScTi2
_chemical_formula_sum   'K1 Sc1 Ti2'
_cell_volume   107.76
_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
  K  K0  1  0.05  0.0  0.49  1.0
  Sc  Sc1  1  0.26  0.77  0.83  1.0
  Ti  Ti2  1  0.01  0.0  0.2  1.0
  Ti  Ti3  1  0.63  0.77  0.5  1.0

data_KScTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.55
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   92.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScTi2
_chemical_formula_sum   'K1 Sc1 Ti2'
_cell_volume   107.76
_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
  K  K0  1  0.05  0.0  0.49  1.0
  Sc  Sc1  1  0.26  0.77  0.83  1.0
  Ti  Ti2  1  0.01  0.0  0.2  1.0
  Ti  Ti3  1  0.63  0.77  0.5  1.0

K Sc Ti Ti
KScTi2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 2-coordinate geometry to one Sc(1), one Ti(1), and two equivalent Ti(2) atoms. The K(1)-Sc(1) bond length is 3.30 Å. The K(1)-Ti(1) bond length is 2.70 Å. There is one shorter (1.59 Å) and one longer (2.05 Å) K(1)-Ti(2) bond length. Sc(1) is bonded in a 7-coordinate geometry to one K(1), four equivalent Sc(1), one Ti(1), and one Ti(2) atom. There are two shorter (3.25 Å) and two longer (3.55 Å) Sc(1)-Sc(1) bond lengths. The Sc(1)-Ti(1) bond length is 3.71 Å. The Sc(1)-Ti(2) bond length is 3.40 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one K(1) and one Sc(1) atom. In the second Ti site, Ti(2) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1) and one Sc(1) atom.