data_CaScTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScTi
_chemical_formula_sum   'Ca1 Sc1 Ti1'
_cell_volume   76.36
_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
  Ca  Ca0  1  0.0  0.0  0.11  1.0
  Sc  Sc1  1  0.0  0.89  0.04  1.0
  Ti  Ti2  1  0.64  0.94  0.32  1.0

data_CaScTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScTi
_chemical_formula_sum   'Ca1 Sc1 Ti1'
_cell_volume   76.36
_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
  Ca  Ca0  1  0.0  0.0  0.11  1.0
  Sc  Sc1  1  0.0  0.89  0.04  1.0
  Ti  Ti2  1  0.64  0.94  0.32  1.0

Ca Sc Ti
CaScTi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaScTi cluster. Ca(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Ti(1) atom. The Ca(1)-Sc(1) bond length is 0.72 Å. The Ca(1)-Ti(1) bond length is 2.00 Å. Sc(1) is bonded in a single-bond geometry to one Ca(1) atom. Ti(1) is bonded in a distorted single-bond geometry to one Ca(1) atom.