data_Hf2TaCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaCd
_chemical_formula_sum   'Hf2 Ta1 Cd1'
_cell_volume   84.01
_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
  Hf  Hf1  1  0.52  0.52  0.06  1.0
  Hf  Hf2  1  0.0  0.0  0.31  1.0
  Ta  Ta3  1  0.52  0.52  0.5  1.0
  Cd  Cd0  1  0.0  0.0  0.77  1.0

data_Hf2TaCd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   9.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2TaCd
_chemical_formula_sum   'Hf4 Ta2 Cd2'
_cell_volume   168.02
_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
  Hf  Hf0  2  0.0  0.0  0.31  1.0
  Hf  Hf1  2  0.02  0.5  0.06  1.0
  Ta  Ta2  2  0.02  0.5  0.5  1.0
  Cd  Cd3  2  0.0  0.0  0.77  1.0

Hf Hf Ta Cd
Hf2TaCd is beta Cu3Ti-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Hf(1), four equivalent Hf(2), and four equivalent Cd(1) atoms to form HfHf8Cd4 cuboctahedra that share corners with four equivalent Hf(1)Hf8Cd4 cuboctahedra, corners with eight equivalent Ta(1)Hf4Ta4Cd4 cuboctahedra, edges with eight equivalent Ta(1)Hf4Ta4Cd4 cuboctahedra, edges with eight equivalent Cd(1)Hf4Ta4Cd4 cuboctahedra, faces with two equivalent Ta(1)Hf4Ta4Cd4 cuboctahedra, faces with four equivalent Cd(1)Hf4Ta4Cd4 cuboctahedra, and faces with eight equivalent Hf(1)Hf8Cd4 cuboctahedra. All Hf(1)-Hf(1) bond lengths are 3.04 Å. There are a spread of Hf(1)-Hf(2) bond distances ranging from 3.11-3.23 Å. There are a spread of Hf(1)-Cd(1) bond distances ranging from 3.35-3.46 Å. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to four equivalent Hf(1) and four equivalent Ta(1) atoms. There are a spread of Hf(2)-Ta(1) bond distances ranging from 2.68-2.81 Å. Ta(1) is bonded to four equivalent Hf(2), four equivalent Ta(1), and four equivalent Cd(1) atoms to form distorted TaHf4Ta4Cd4 cuboctahedra that share corners with four equivalent Ta(1)Hf4Ta4Cd4 cuboctahedra, corners with eight equivalent Hf(1)Hf8Cd4 cuboctahedra, edges with eight equivalent Hf(1)Hf8Cd4 cuboctahedra, edges with eight equivalent Cd(1)Hf4Ta4Cd4 cuboctahedra, faces with two equivalent Hf(1)Hf8Cd4 cuboctahedra, faces with four equivalent Cd(1)Hf4Ta4Cd4 cuboctahedra, and faces with eight equivalent Ta(1)Hf4Ta4Cd4 cuboctahedra. All Ta(1)-Ta(1) bond lengths are 3.04 Å. There are a spread of Ta(1)-Cd(1) bond distances ranging from 3.17-3.29 Å. Cd(1) is bonded to four equivalent Hf(1), four equivalent Ta(1), and four equivalent Cd(1) atoms to form CdHf4Ta4Cd4 cuboctahedra that share corners with four equivalent Cd(1)Hf4Ta4Cd4 cuboctahedra, edges with eight equivalent Hf(1)Hf8Cd4 cuboctahedra, edges with eight equivalent Ta(1)Hf4Ta4Cd4 cuboctahedra, faces with four equivalent Hf(1)Hf8Cd4 cuboctahedra, faces with four equivalent Ta(1)Hf4Ta4Cd4 cuboctahedra, and faces with eight equivalent Cd(1)Hf4Ta4Cd4 cuboctahedra. All Cd(1)-Cd(1) bond lengths are 3.04 Å.