data_SnPd3
_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   SnPd3
_chemical_formula_sum   'Sn1 Pd3'
_cell_volume   66.22
_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
  Sn  Sn3  1  0.21  0.21  0.21  1.0
  Pd  Pd0  1  0.82  0.82  0.82  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.61  0.61  0.61  1.0

data_SnPd3
_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   SnPd3
_chemical_formula_sum   'Sn3 Pd9'
_cell_volume   198.66
_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
  Sn  Sn0  3  0.0  0.0  0.79  1.0
  Pd  Pd1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.18  1.0
  Pd  Pd3  3  0.0  0.0  0.39  1.0

Sn Pd Pd Pd
Sn Pd Pd Pd 0 2 o o o 0 2 o o + 0 2 + o o 0 2 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 o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 + + + 2 3 o - - 2 3 - o - 2 3 - - o 
Pd3Sn crystallizes in the trigonal R3m space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 5-coordinate geometry to one Pd(2), four equivalent Pd(3), and three equivalent Sn(1) atoms. The Pd(1)-Pd(2) bond length is 2.04 Å. There is one shorter (2.35 Å) and three longer (2.95 Å) Pd(1)-Pd(3) bond lengths. All Pd(1)-Sn(1) bond lengths are 2.71 Å. In the second Pd site, Pd(2) is bonded in a distorted linear geometry to one Pd(1), three equivalent Pd(3), and four equivalent Sn(1) atoms. All Pd(2)-Pd(3) bond lengths are 2.71 Å. There is one shorter (2.35 Å) and three longer (2.95 Å) Pd(2)-Sn(1) bond lengths. In the third Pd site, Pd(3) is bonded in a 10-coordinate geometry to three equivalent Pd(2), four equivalent Pd(1), and three equivalent Sn(1) atoms. All Pd(3)-Sn(1) bond lengths are 2.71 Å. Sn(1) is bonded in a 10-coordinate geometry to three equivalent Pd(1), three equivalent Pd(3), and four equivalent Pd(2) atoms.