data_Hf2P2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   135.32
_cell_angle_beta   135.32
_cell_angle_gamma   65.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2P2Pd
_chemical_formula_sum   'Hf2 P2 Pd1'
_cell_volume   108.38
_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  0.3  0.55  1.0
  Hf  Hf1  1  0.3  0.0  0.55  1.0
  P  P2  1  0.0  0.0  0.63  1.0
  P  P3  1  0.0  0.0  0.59  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0

data_Hf2P2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   122.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2P2Pd
_chemical_formula_sum   'Hf4 P4 Pd2'
_cell_volume   216.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.35  0.35  0.25  1.0
  P  P1  2  0.0  0.0  0.59  1.0
  P  P2  2  0.0  0.0  0.63  1.0
  Pd  Pd3  2  0.0  0.0  0.0  1.0

Hf Hf P P Pd
Hf Hf P P Pd 0 3 o o o 0 2 o o o 0 1 o o o 0 4 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 3 o o o 2 4 o o + 3 4 o o + 
Hf2PdP2 crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a 4-coordinate geometry to one Hf(1), two equivalent Pd(1), and one P(2) atom. The Hf(1)-Hf(1) bond length is 1.97 Å. There is one shorter (2.43 Å) and one longer (2.99 Å) Hf(1)-Pd(1) bond length. The Hf(1)-P(2) bond length is 1.99 Å. Pd(1) is bonded in a 5-coordinate geometry to four equivalent Hf(1) and one P(1) atom. The Pd(1)-P(1) bond length is 2.25 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one Pd(1) and one P(2) atom. The P(1)-P(2) bond length is 0.23 Å. In the second P site, P(2) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one P(1) atom.