data_YHfCd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHfCd4
_chemical_formula_sum   'Y1 Hf1 Cd4'
_cell_volume   136.53
_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
  Y  Y5  1  0.0  0.0  0.0  1.0
  Hf  Hf4  1  0.13  0.13  0.13  1.0
  Cd  Cd0  1  0.11  0.11  0.07  1.0
  Cd  Cd1  1  0.11  0.07  0.11  1.0
  Cd  Cd2  1  0.07  0.11  0.11  1.0
  Cd  Cd3  1  0.07  0.07  0.07  1.0

data_YHfCd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   14.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YHfCd4
_chemical_formula_sum   'Y3 Hf3 Cd12'
_cell_volume   409.6
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.87  1.0
  Cd  Cd2  9  0.03  0.01  0.91  1.0
  Cd  Cd3  3  0.0  0.0  0.93  1.0

Y Hf Cd Cd Cd Cd
CdYHfCd3 is alpha carbon monoxide-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CdY clusters and three HfCd3 clusters. In each CdY cluster, Y(1) is bonded in a single-bond geometry to one Cd(2) atom. The Y(1)-Cd(2) bond length is 0.94 Å. Cd(2) is bonded in a distorted single-bond geometry to one Y(1) atom. In each HfCd3 cluster, Hf(1) is bonded in a 3-coordinate geometry to three equivalent Cd(1) atoms. All Hf(1)-Cd(1) bond lengths are 0.54 Å. Cd(1) is bonded in a 2-coordinate geometry to one Hf(1) and two equivalent Cd(1) atoms. Both Cd(1)-Cd(1) bond lengths are 0.23 Å.