data_CaTi2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.34
_cell_angle_alpha   93.11
_cell_angle_beta   93.11
_cell_angle_gamma   36.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2V
_chemical_formula_sum   'Ca1 Ti2 V1'
_cell_volume   81.96
_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
  Ti  Ti1  1  0.86  0.0  0.3  1.0
  Ti  Ti2  1  0.68  0.0  0.03  1.0
  V  V3  1  0.27  0.0  0.16  1.0

data_CaTi2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.69
_cell_length_c   6.34
_cell_angle_alpha   93.11
_cell_angle_beta   90.0
_cell_angle_gamma   108.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2V
_chemical_formula_sum   'Ca1 Ti2 V1'
_cell_volume   81.96
_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
  Ti  Ti1  1  0.0  0.14  0.7  1.0
  Ti  Ti2  1  0.0  0.32  0.97  1.0
  V  V3  1  0.0  0.73  0.84  1.0

Ca Ti Ti V
CaTi2V crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaTi2V cluster. Ca(1) is bonded in a 2-coordinate geometry to one Ti(1), one Ti(2), and one V(1) atom. The Ca(1)-Ti(1) bond length is 2.01 Å. The Ca(1)-Ti(2) bond length is 1.52 Å. The Ca(1)-V(1) bond length is 1.60 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one V(1) atom. The Ti(1)-Ti(2) bond length is 1.83 Å. The Ti(1)-V(1) bond length is 2.13 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Ti(1) atom. V(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Ti(1) atom.