data_TiCrCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   132.9
_cell_angle_beta   132.9
_cell_angle_gamma   68.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrCd2
_chemical_formula_sum   'Ti1 Cr1 Cd2'
_cell_volume   68.57
_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
  Cr  Cr2  1  0.0  0.02  0.09  1.0
  Cd  Cd0  1  0.02  0.0  0.09  1.0
  Cd  Cd1  1  0.0  0.0  0.18  1.0

data_TiCrCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.07
_cell_angle_alpha   113.55
_cell_angle_beta   113.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrCd2
_chemical_formula_sum   'Ti1 Cr1 Cd2'
_cell_volume   68.57
_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
  Cr  Cr1  1  0.93  0.02  0.93  1.0
  Cd  Cd2  1  0.82  0.0  0.82  1.0
  Cd  Cd3  1  0.91  0.0  0.93  1.0

Ti Cr Cd Cd
Ti Cr Cd Cd 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 
TiCrCd2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiCrCd2 cluster. Ti(1) is bonded in a 2-coordinate geometry to one Cr(1) and one Cd(1) atom. The Ti(1)-Cr(1) bond length is 0.39 Å. The Ti(1)-Cd(1) bond length is 0.39 Å. Cr(1) is bonded in a single-bond geometry to one Ti(1), one Cd(1), and one Cd(2) atom. The Cr(1)-Cd(1) bond length is 0.14 Å. The Cr(1)-Cd(2) bond length is 0.55 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Ti(1), one Cr(1), and one Cd(2) atom. The Cd(1)-Cd(2) bond length is 0.55 Å. In the second Cd site, Cd(2) is bonded in a 2-coordinate geometry to one Cr(1) and one Cd(1) atom.