data_TiCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd3
_chemical_formula_sum   'Ti1 Cd3'
_cell_volume   80.9
_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  0.52  0.52  0.65  1.0
  Cd  Cd1  1  0.52  0.52  0.08  1.0
  Cd  Cd2  1  0.0  0.0  0.36  1.0

data_TiCd3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCd3
_chemical_formula_sum   'Ti2 Cd6'
_cell_volume   161.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cd  Cd1  2  0.0  0.0  0.36  1.0
  Cd  Cd2  2  0.02  0.5  0.08  1.0
  Cd  Cd3  2  0.02  0.5  0.65  1.0

Ti Cd Cd Cd
TiCd3 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 4-coordinate geometry to one Cd(3), four equivalent Cd(1), and four equivalent Cd(2) atoms. The Ti(1)-Cd(3) bond length is 3.17 Å. There are a spread of Ti(1)-Cd(1) bond distances ranging from 3.70-3.81 Å. There are a spread of Ti(1)-Cd(2) bond distances ranging from 2.17-2.35 Å. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 12-coordinate geometry to four equivalent Ti(1), four equivalent Cd(1), and four equivalent Cd(3) atoms. All Cd(1)-Cd(1) bond lengths are 3.04 Å. There are a spread of Cd(1)-Cd(3) bond distances ranging from 3.22-3.35 Å. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to four equivalent Ti(1) and four equivalent Cd(3) atoms. There are a spread of Cd(2)-Cd(3) bond distances ranging from 3.22-3.35 Å. In the third Cd site, Cd(3) is bonded in a 13-coordinate geometry to one Ti(1), four equivalent Cd(1), four equivalent Cd(2), and four equivalent Cd(3) atoms. All Cd(3)-Cd(3) bond lengths are 3.04 Å.