data_CaTaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   151.16
_cell_angle_beta   127.04
_cell_angle_gamma   61.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaTi2
_chemical_formula_sum   'Ca1 Ta1 Ti2'
_cell_volume   82.42
_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  0.16  1.0
  Ta  Ta1  1  0.0  0.67  0.85  1.0
  Ti  Ti2  1  0.0  0.0  0.3  1.0
  Ti  Ti3  1  0.49  0.0  0.32  1.0

data_CaTaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.35
_cell_length_c   6.0
_cell_angle_alpha   116.48
_cell_angle_beta   104.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaTi2
_chemical_formula_sum   'Ca1 Ta1 Ti2'
_cell_volume   82.42
_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  0.16  0.16  1.0
  Ta  Ta1  1  0.33  0.18  0.18  1.0
  Ti  Ti2  1  0.0  0.3  0.3  1.0
  Ti  Ti3  1  0.0  0.32  0.82  1.0

Ca Ta Ti Ti
CaTi2Ta crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaTi2Ta cluster. Ca(1) is bonded in a distorted water-like geometry to one Ti(1), one Ti(2), and one Ta(1) atom. The Ca(1)-Ti(1) bond length is 0.80 Å. The Ca(1)-Ti(2) bond length is 2.51 Å. The Ca(1)-Ta(1) bond length is 0.95 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one Ca(1) atom. Ta(1) is bonded in a single-bond geometry to one Ca(1) atom.