data_Hf2BiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BiPd
_chemical_formula_sum   'Hf2 Bi1 Pd1'
_cell_volume   86.2
_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  0.75  0.75  0.75  1.0
  Hf  Hf2  1  0.51  0.51  0.51  1.0
  Bi  Bi0  1  0.26  0.26  0.26  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Hf2BiPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2BiPd
_chemical_formula_sum   'Hf6 Bi3 Pd3'
_cell_volume   258.6
_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
  Hf  Hf0  3  0.0  0.0  0.25  1.0
  Hf  Hf1  3  0.0  0.0  0.49  1.0
  Bi  Bi2  3  0.0  0.0  0.74  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Hf Hf Bi Pd
Hf Hf Bi Pd 0 3 + o + 0 3 o + + 0 3 + + o 0 3 + + + 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 o o + 0 2 o + o 0 2 o + + 0 2 + o o 0 2 + o + 0 2 + + o 1 3 o o + 1 3 o + o 1 3 o + + 1 3 + o o 1 3 + o + 1 3 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
Hf2PdBi is Zintl Phase-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Pd(1) and six equivalent Bi(1) atoms to form distorted HfBi6Pd4 tetrahedra that share corners with six equivalent Hf(1)Bi6Pd4 tetrahedra, edges with twelve equivalent Hf(2)Bi4Pd6 tetrahedra, faces with four equivalent Hf(2)Bi4Pd6 tetrahedra, and faces with twelve equivalent Hf(1)Bi6Pd4 tetrahedra. There is one shorter (3.00 Å) and three longer (3.05 Å) Hf(1)-Pd(1) bond lengths. There are three shorter (3.46 Å) and three longer (3.55 Å) Hf(1)-Bi(1) bond lengths. In the second Hf site, Hf(2) is bonded to six equivalent Pd(1) and four equivalent Bi(1) atoms to form distorted HfBi4Pd6 tetrahedra that share corners with six equivalent Hf(2)Bi4Pd6 tetrahedra, edges with twelve equivalent Hf(1)Bi6Pd4 tetrahedra, faces with four equivalent Hf(1)Bi6Pd4 tetrahedra, and faces with twelve equivalent Hf(2)Bi4Pd6 tetrahedra. There are three shorter (3.46 Å) and three longer (3.55 Å) Hf(2)-Pd(1) bond lengths. There is one shorter (3.00 Å) and three longer (3.05 Å) Hf(2)-Bi(1) bond lengths. Pd(1) is bonded in a 14-coordinate geometry to four equivalent Hf(1), six equivalent Hf(2), and four equivalent Bi(1) atoms. There are three shorter (3.00 Å) and one longer (3.15 Å) Pd(1)-Bi(1) bond length. Bi(1) is bonded in a 14-coordinate geometry to four equivalent Hf(2), six equivalent Hf(1), and four equivalent Pd(1) atoms.