data_Hf3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Pd
_chemical_formula_sum   'Hf3 Pd1'
_cell_volume   78.94
_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  Hf0  1  0.7  0.7  0.7  1.0
  Hf  Hf1  1  0.11  0.11  0.11  1.0
  Hf  Hf2  1  0.4  0.4  0.4  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Hf3Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf3Pd
_chemical_formula_sum   'Hf9 Pd3'
_cell_volume   236.83
_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
  Hf  Hf0  3  0.0  0.0  0.3  1.0
  Hf  Hf1  3  0.0  0.0  0.6  1.0
  Hf  Hf2  3  0.0  0.0  0.89  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Hf Hf Hf Pd
Hf3Pd crystallizes in the trigonal R3m space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 11-coordinate geometry to three equivalent Hf(2), four equivalent Hf(3), and four equivalent Pd(1) atoms. All Hf(1)-Hf(2) bond lengths are 2.91 Å. There are three shorter (2.81 Å) and one longer (3.51 Å) Hf(1)-Hf(3) bond length. There are three shorter (2.81 Å) and one longer (3.51 Å) Hf(1)-Pd(1) bond length. In the second Hf site, Hf(2) is bonded in a single-bond geometry to three equivalent Hf(1), four equivalent Hf(3), and one Pd(1) atom. There are three shorter (2.81 Å) and one longer (3.51 Å) Hf(2)-Hf(3) bond length. The Hf(2)-Pd(1) bond length is 1.26 Å. In the third Hf site, Hf(3) is bonded in a 11-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), and three equivalent Pd(1) atoms. All Hf(3)-Pd(1) bond lengths are 2.91 Å. Pd(1) is bonded in a single-bond geometry to one Hf(2), three equivalent Hf(3), and four equivalent Hf(1) atoms.