The material described by Ce3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent Ce(1), four equivalent Ce(2), and four equivalent Hf(1) atoms to form CeCe8Hf4 cuboctahedra that share corners with twelve equivalent Ce(1)Ce8Hf4 cuboctahedra, edges with eight equivalent Ce(1)Ce8Hf4 cuboctahedra, edges with eight equivalent Ce(2)Ce8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Ce12 cuboctahedra, faces with four equivalent Ce(2)Ce8Hf4 cuboctahedra, faces with four equivalent Hf(1)Ce12 cuboctahedra, and faces with ten equivalent Ce(1)Ce8Hf4 cuboctahedra. In the second Ce site, Ce(2) is bonded to eight equivalent Ce(1) and four equivalent Hf(1) atoms to form CeCe8Hf4 cuboctahedra that share corners with four equivalent Ce(2)Ce8Hf4 cuboctahedra, corners with eight equivalent Hf(1)Ce12 cuboctahedra, edges with eight equivalent Ce(2)Ce8Hf4 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Hf4 cuboctahedra, faces with four equivalent Ce(2)Ce8Hf4 cuboctahedra, faces with six equivalent Hf(1)Ce12 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Hf4 cuboctahedra. Hf(1) is bonded to four equivalent Ce(2) and eight equivalent Ce(1) atoms to form HfCe12 cuboctahedra that share corners with four equivalent Hf(1)Ce12 cuboctahedra, corners with eight equivalent Ce(2)Ce8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Ce12 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Hf4 cuboctahedra, faces with four equivalent Hf(1)Ce12 cuboctahedra, faces with six equivalent Ce(2)Ce8Hf4 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Hf4 cuboctahedra. is represented by the CIF file [CIF]
data_Ce3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.751
_cell_length_b   5.751
_cell_length_c   5.751
_cell_angle_alpha   131.878
_cell_angle_beta   131.878
_cell_angle_gamma   70.422
_symmetry_Int_Tables_number   1
_cell_volume   103.338
_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
  Ce  Ce0  1  0.750  0.250  0.500  1.0
  Ce  Ce1  1  0.250  0.750  0.500  1.0
  Ce  Ce2  1  0.500  0.500  0.000  1.0
  Hf  Hf3  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material described by Ce3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent Ce(1), four equivalent Ce(2), and four equivalent Hf(1) atoms to form CeCe8Hf4 cuboctahedra that share corners with twelve equivalent Ce(1)Ce8Hf4 cuboctahedra, edges with eight equivalent Ce(1)Ce8Hf4 cuboctahedra, edges with eight equivalent Ce(2)Ce8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Ce12 cuboctahedra, faces with four equivalent Ce(2)Ce8Hf4 cuboctahedra, faces with four equivalent Hf(1)Ce12 cuboctahedra, and faces with ten equivalent Ce(1)Ce8Hf4 cuboctahedra. In the second Ce site, Ce(2) is bonded to eight equivalent Ce(1) and four equivalent Hf(1) atoms to form CeCe8Hf4 cuboctahedra that share corners with four equivalent Ce(2)Ce8Hf4 cuboctahedra, corners with eight equivalent Hf(1)Ce12 cuboctahedra, edges with eight equivalent Ce(2)Ce8Hf4 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Hf4 cuboctahedra, faces with four equivalent Ce(2)Ce8Hf4 cuboctahedra, faces with six equivalent Hf(1)Ce12 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Hf4 cuboctahedra. Hf(1) is bonded to four equivalent Ce(2) and eight equivalent Ce(1) atoms to form HfCe12 cuboctahedra that share corners with four equivalent Hf(1)Ce12 cuboctahedra, corners with eight equivalent Ce(2)Ce8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Ce12 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Hf4 cuboctahedra, faces with four equivalent Hf(1)Ce12 cuboctahedra, faces with six equivalent Ce(2)Ce8Hf4 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Hf4 cuboctahedra. is represented by the CIF file [CIF]
data_Ce3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.751
_cell_length_b   5.751
_cell_length_c   5.751
_cell_angle_alpha   131.878
_cell_angle_beta   131.878
_cell_angle_gamma   70.422
_symmetry_Int_Tables_number   1
_cell_volume   103.338
_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
  Ce  Ce0  1  0.750  0.250  0.500  1.0
  Ce  Ce1  1  0.250  0.750  0.500  1.0
  Ce  Ce2  1  0.500  0.500  0.000  1.0
  Hf  Hf3  1  0.000  0.000  0.000  1.0
[/CIF]
.