data_Pa2NiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa2NiPd
_chemical_formula_sum   'Pa2 Ni1 Pd1'
_cell_volume   79.31
_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
  Pa  Pa1  1  0.12  0.12  0.12  1.0
  Pa  Pa2  1  0.71  0.71  0.71  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.41  0.41  0.41  1.0

data_Pa2NiPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pa2NiPd
_chemical_formula_sum   'Pa6 Ni3 Pd3'
_cell_volume   237.94
_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
  Pa  Pa0  3  0.0  0.0  0.29  1.0
  Pa  Pa1  3  0.0  0.0  0.88  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.59  1.0

Pa Pa Ni Pd
Pa Pa Ni Pd 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o 
Pa2PdNi is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a single-bond geometry to four equivalent Pd(1) and one Ni(1) atom. There are three shorter (2.82 Å) and one longer (3.48 Å) Pa(1)-Pd(1) bond length. The Pa(1)-Ni(1) bond length is 1.36 Å. In the second Pa site, Pa(2) is bonded in a 8-coordinate geometry to four equivalent Pd(1) and four equivalent Ni(1) atoms. There are three shorter (2.82 Å) and one longer (3.48 Å) Pa(2)-Pd(1) bond length. There are three shorter (2.82 Å) and one longer (3.48 Å) Pa(2)-Ni(1) bond length. Pd(1) is bonded in a 11-coordinate geometry to four equivalent Pa(1), four equivalent Pa(2), and three equivalent Ni(1) atoms. All Pd(1)-Ni(1) bond lengths are 2.93 Å. Ni(1) is bonded in a single-bond geometry to one Pa(1), four equivalent Pa(2), and three equivalent Pd(1) atoms.