data_HfTiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiPd2
_chemical_formula_sum   'Hf1 Ti1 Pd2'
_cell_volume   66.08
_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  0.81  0.81  0.81  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.6  0.6  0.6  1.0
  Pd  Pd2  1  0.21  0.21  0.21  1.0

data_HfTiPd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTiPd2
_chemical_formula_sum   'Hf3 Ti3 Pd6'
_cell_volume   198.25
_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  0.19  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.4  1.0
  Pd  Pd3  3  0.0  0.0  0.79  1.0

Hf Ti Pd Pd
HfTiPd2 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 2-coordinate geometry to one Ti(1), one Pd(1), and three equivalent Pd(2) atoms. The Hf(1)-Ti(1) bond length is 2.08 Å. The Hf(1)-Pd(1) bond length is 2.32 Å. All Hf(1)-Pd(2) bond lengths are 2.71 Å. Ti(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Pd(2) atom. The Ti(1)-Pd(2) bond length is 2.32 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 1-coordinate geometry to one Hf(1) atom. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to three equivalent Hf(1) and one Ti(1) atom.