data_TiNbCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbCd2
_chemical_formula_sum   'Ti1 Nb1 Cd2'
_cell_volume   75.7
_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
  Nb  Nb2  1  0.0  0.0  0.5  1.0
  Cd  Cd0  1  0.45  0.45  0.21  1.0
  Cd  Cd1  1  0.45  0.45  0.78  1.0

data_TiNbCd2
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   8.99
_cell_length_b   4.1
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   TiNbCd2
_chemical_formula_sum   'Ti2 Nb2 Cd4'
_cell_volume   151.4
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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
  Nb  Nb1  2  0.5  0.0  0.0  1.0
  Cd  Cd2  4  0.21  0.0  0.45  1.0

Ti Nb Cd Cd
Ti Nb Cd Cd 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 + o o 0 0 o + o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
TiNbCd2 is beta-derived structured and crystallizes in the monoclinic Cm space group. Ti(1) is bonded to four equivalent Ti(1), four equivalent Cd(1), and four equivalent Cd(2) atoms to form distorted TiTi4Cd8 cuboctahedra that share corners with four equivalent Ti(1)Ti4Cd8 cuboctahedra, corners with eight equivalent Nb(1)Nb4Cd8 cuboctahedra, edges with eight equivalent Nb(1)Nb4Cd8 cuboctahedra, edges with eight equivalent Cd(1)Ti4Nb4Cd4 cuboctahedra, edges with eight equivalent Cd(2)Ti4Nb4Cd4 cuboctahedra, faces with two equivalent Nb(1)Nb4Cd8 cuboctahedra, faces with four equivalent Cd(1)Ti4Nb4Cd4 cuboctahedra, faces with four equivalent Cd(2)Ti4Nb4Cd4 cuboctahedra, and faces with eight equivalent Ti(1)Ti4Cd8 cuboctahedra. All Ti(1)-Ti(1) bond lengths are 2.90 Å. There are a spread of Ti(1)-Cd(1) bond distances ranging from 2.65-2.95 Å. There are a spread of Ti(1)-Cd(2) bond distances ranging from 2.69-2.98 Å. Nb(1) is bonded to four equivalent Nb(1), four equivalent Cd(1), and four equivalent Cd(2) atoms to form NbNb4Cd8 cuboctahedra that share corners with four equivalent Nb(1)Nb4Cd8 cuboctahedra, corners with eight equivalent Ti(1)Ti4Cd8 cuboctahedra, edges with eight equivalent Ti(1)Ti4Cd8 cuboctahedra, edges with eight equivalent Cd(1)Ti4Nb4Cd4 cuboctahedra, edges with eight equivalent Cd(2)Ti4Nb4Cd4 cuboctahedra, faces with two equivalent Ti(1)Ti4Cd8 cuboctahedra, faces with four equivalent Cd(1)Ti4Nb4Cd4 cuboctahedra, faces with four equivalent Cd(2)Ti4Nb4Cd4 cuboctahedra, and faces with eight equivalent Nb(1)Nb4Cd8 cuboctahedra. All Nb(1)-Nb(1) bond lengths are 2.90 Å. There are a spread of Nb(1)-Cd(1) bond distances ranging from 3.17-3.42 Å. There are a spread of Nb(1)-Cd(2) bond distances ranging from 3.17-3.42 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Ti(1), four equivalent Nb(1), and four equivalent Cd(1) atoms to form distorted CdTi4Nb4Cd4 cuboctahedra that share corners with four equivalent Cd(1)Ti4Nb4Cd4 cuboctahedra, corners with eight equivalent Cd(2)Ti4Nb4Cd4 cuboctahedra, edges with eight equivalent Ti(1)Ti4Cd8 cuboctahedra, edges with eight equivalent Nb(1)Nb4Cd8 cuboctahedra, edges with eight equivalent Cd(2)Ti4Nb4Cd4 cuboctahedra, faces with two equivalent Cd(2)Ti4Nb4Cd4 cuboctahedra, faces with four equivalent Ti(1)Ti4Cd8 cuboctahedra, faces with four equivalent Nb(1)Nb4Cd8 cuboctahedra, and faces with eight equivalent Cd(1)Ti4Nb4Cd4 cuboctahedra. All Cd(1)-Cd(1) bond lengths are 2.90 Å. In the second Cd site, Cd(2) is bonded to four equivalent Ti(1), four equivalent Nb(1), and four equivalent Cd(2) atoms to form distorted CdTi4Nb4Cd4 cuboctahedra that share corners with four equivalent Cd(2)Ti4Nb4Cd4 cuboctahedra, corners with eight equivalent Cd(1)Ti4Nb4Cd4 cuboctahedra, edges with eight equivalent Ti(1)Ti4Cd8 cuboctahedra, edges with eight equivalent Nb(1)Nb4Cd8 cuboctahedra, edges with eight equivalent Cd(1)Ti4Nb4Cd4 cuboctahedra, faces with two equivalent Cd(1)Ti4Nb4Cd4 cuboctahedra, faces with four equivalent Ti(1)Ti4Cd8 cuboctahedra, faces with four equivalent Nb(1)Nb4Cd8 cuboctahedra, and faces with eight equivalent Cd(2)Ti4Nb4Cd4 cuboctahedra. All Cd(2)-Cd(2) bond lengths are 2.90 Å.