data_HfAsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAsPd
_chemical_formula_sum   'Hf1 As1 Pd1'
_cell_volume   62.84
_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  0.58  0.58  0.58  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.16  0.16  0.16  1.0

data_HfAsPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfAsPd
_chemical_formula_sum   'Hf3 As3 Pd3'
_cell_volume   188.53
_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  0.42  1.0
  As  As1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.84  1.0

Hf As Pd
HfPdAs crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 6-coordinate geometry to three equivalent Pd(1) and three equivalent As(1) atoms. All Hf(1)-Pd(1) bond lengths are 2.75 Å. All Hf(1)-As(1) bond lengths are 2.75 Å. Pd(1) is bonded to three equivalent Hf(1) and one As(1) atom to form PdHf3As tetrahedra that share corners with three equivalent As(1)Hf3Pd tetrahedra, corners with six equivalent Pd(1)Hf3As tetrahedra, and edges with three equivalent As(1)Hf3Pd tetrahedra. The Pd(1)-As(1) bond length is 1.70 Å. As(1) is bonded to three equivalent Hf(1) and one Pd(1) atom to form AsHf3Pd tetrahedra that share corners with three equivalent Pd(1)Hf3As tetrahedra, corners with six equivalent As(1)Hf3Pd tetrahedra, and edges with three equivalent Pd(1)Hf3As tetrahedra.