data_TiCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd3
_chemical_formula_sum   'Ti1 Cd3'
_cell_volume   80.32
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.08  0.0  0.09  1.0
  Cd  Cd1  1  0.08  0.0  0.71  1.0
  Cd  Cd2  1  0.0  0.0  0.4  1.0

data_TiCd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd3
_chemical_formula_sum   'Ti1 Cd3'
_cell_volume   80.32
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.4  1.0
  Cd  Cd2  1  0.08  0.0  0.09  1.0
  Cd  Cd3  1  0.08  0.0  0.71  1.0

Ti Cd Cd Cd
TiCd3 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a single-bond geometry to one Cd(1) and one Cd(2) atom. The Ti(1)-Cd(1) bond length is 0.87 Å. The Ti(1)-Cd(2) bond length is 2.53 Å. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Ti(1) and one Cd(3) atom. The Cd(1)-Cd(3) bond length is 2.74 Å. In the second Cd site, Cd(2) is bonded to one Ti(1), one Cd(3), and four equivalent Cd(2) atoms to form distorted CdTiCd5 octahedra that share corners with four equivalent Cd(2)TiCd5 octahedra, edges with four equivalent Cd(3)Cd6 octahedra, and edges with four equivalent Cd(2)TiCd5 octahedra. The corner-sharing octahedra are not tilted. The Cd(2)-Cd(3) bond length is 2.74 Å. All Cd(2)-Cd(2) bond lengths are 3.02 Å. In the third Cd site, Cd(3) is bonded to one Cd(1), one Cd(2), and four equivalent Cd(3) atoms to form CdCd6 octahedra that share corners with four equivalent Cd(3)Cd6 octahedra, edges with four equivalent Cd(3)Cd6 octahedra, and edges with four equivalent Cd(2)TiCd5 octahedra. The corner-sharing octahedra are not tilted. All Cd(3)-Cd(3) bond lengths are 3.02 Å.