data_HfSi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Pd
_chemical_formula_sum   'Hf1 Si2 Pd1'
_cell_volume   62.78
_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  0.0  0.0  0.48  1.0
  Si  Si2  1  0.5  0.5  0.59  1.0
  Si  Si3  1  0.5  0.5  0.37  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_HfSi2Pd
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   HfSi2Pd
_chemical_formula_sum   'Hf1 Si2 Pd1'
_cell_volume   62.78
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.0  0.0  0.48  1.0
  Si  Si1  1  0.5  0.5  0.37  1.0
  Si  Si2  1  0.5  0.5  0.59  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Hf Si Si Pd
HfPdSi2 crystallizes in the monoclinic Cm space group. Hf(1) is bonded to two equivalent Pd(1), four equivalent Si(1), and four equivalent Si(2) atoms to form a mixture of edge, corner, and face-sharing HfSi8Pd2 hexagonal bipyramids. There is one shorter (3.34 Å) and one longer (3.62 Å) Hf(1)-Pd(1) bond length. There are a spread of Hf(1)-Si(1) bond distances ranging from 2.25-2.27 Å. There are a spread of Hf(1)-Si(2) bond distances ranging from 2.25-2.27 Å. Pd(1) is bonded in a 6-coordinate geometry to two equivalent Hf(1) and four equivalent Pd(1) atoms. All Pd(1)-Pd(1) bond lengths are 3.00 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted pentagonal planar geometry to four equivalent Hf(1) and one Si(2) atom. The Si(1)-Si(2) bond length is 1.54 Å. In the second Si site, Si(2) is bonded in a distorted pentagonal planar geometry to four equivalent Hf(1) and one Si(1) atom.