data_CaScTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   6.15
_cell_angle_alpha   95.35
_cell_angle_beta   95.35
_cell_angle_gamma   33.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScTi2
_chemical_formula_sum   'Ca1 Sc1 Ti2'
_cell_volume   95.72
_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  0.0  1.0
  Sc  Sc1  1  0.81  0.0  0.06  1.0
  Ti  Ti2  1  0.55  0.0  0.91  1.0
  Ti  Ti3  1  0.08  0.0  0.21  1.0

data_CaScTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.34
_cell_length_c   6.15
_cell_angle_alpha   95.35
_cell_angle_beta   90.0
_cell_angle_gamma   106.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScTi2
_chemical_formula_sum   'Ca1 Sc1 Ti2'
_cell_volume   95.72
_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  0.0  1.0
  Sc  Sc1  1  0.0  0.19  0.94  1.0
  Ti  Ti2  1  0.0  0.45  0.09  1.0
  Ti  Ti3  1  0.0  0.92  0.79  1.0

Ca Sc Ti Ti
Ca Sc Ti Ti 0 1 - o o 0 3 o o o 1 2 o o - 
CaScTi2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaScTi2 cluster. Ca(1) is bonded in an L-shaped geometry to one Sc(1) and one Ti(2) atom. The Ca(1)-Sc(1) bond length is 1.10 Å. The Ca(1)-Ti(2) bond length is 1.29 Å. Sc(1) is bonded in a 1-coordinate geometry to one Ca(1) and one Ti(1) atom. The Sc(1)-Ti(1) bond length is 1.60 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Sc(1) atom. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ca(1) atom.