data_Ti3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cd
_chemical_formula_sum   'Ti3 Cd1'
_cell_volume   72.4
_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  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.99  0.0  0.03  1.0
  Ti  Ti3  1  0.99  0.0  0.78  1.0
  Cd  Cd0  1  0.0  0.0  0.41  1.0

data_Ti3Cd
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Ti3Cd
_chemical_formula_sum   'Ti3 Cd1'
_cell_volume   72.46
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Ti  Ti1  1  0.0  0.0  0.03  1.0
  Ti  Ti2  1  0.0  0.0  0.78  1.0
  Cd  Cd3  1  0.0  0.0  0.41  1.0

Ti Ti Ti Cd
Ti3Cd crystallizes in the monoclinic Pm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ti(2) and one Ti(3) atom. The Ti(1)-Ti(2) bond length is 0.24 Å. The Ti(1)-Ti(3) bond length is 1.91 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ti(1) and one Cd(1) atom. The Ti(2)-Cd(1) bond length is 3.33 Å. In the third Ti site, Ti(3) is bonded to one Ti(1), four equivalent Ti(3), and one Cd(1) atom to form distorted TiTi5Cd octahedra that share corners with four equivalent Ti(3)Ti5Cd octahedra, edges with four equivalent Ti(3)Ti5Cd octahedra, and edges with four equivalent Cd(1)Ti2Cd4 octahedra. The corner-sharing octahedra are not tilted. All Ti(3)-Ti(3) bond lengths are 2.87 Å. The Ti(3)-Cd(1) bond length is 3.33 Å. Cd(1) is bonded to one Ti(2), one Ti(3), and four equivalent Cd(1) atoms to form CdTi2Cd4 octahedra that share corners with four equivalent Cd(1)Ti2Cd4 octahedra, edges with four equivalent Ti(3)Ti5Cd octahedra, and edges with four equivalent Cd(1)Ti2Cd4 octahedra. The corner-sharing octahedra are not tilted. All Cd(1)-Cd(1) bond lengths are 2.87 Å.