data_SiPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   7.52
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPd4
_chemical_formula_sum   'Si4 Pd16'
_cell_volume   327.02
_cell_formula_units_Z   4
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
  Si  Si16  1  0.77  0.23  0.23  1.0
  Si  Si17  1  0.23  0.77  0.23  1.0
  Si  Si18  1  0.23  0.23  0.77  1.0
  Si  Si19  1  0.11  0.11  0.11  1.0
  Pd  Pd0  1  0.47  0.53  0.53  1.0
  Pd  Pd1  1  0.53  0.47  0.53  1.0
  Pd  Pd2  1  0.53  0.53  0.47  1.0
  Pd  Pd3  1  0.81  0.81  0.81  1.0
  Pd  Pd4  1  0.72  0.0  0.0  1.0
  Pd  Pd5  1  0.96  0.0  0.0  1.0
  Pd  Pd6  1  0.0  0.96  0.0  1.0
  Pd  Pd7  1  0.0  0.72  0.0  1.0
  Pd  Pd8  1  0.0  0.0  0.96  1.0
  Pd  Pd9  1  0.0  0.0  0.72  1.0
  Pd  Pd10  1  0.17  0.34  0.0  1.0
  Pd  Pd11  1  0.17  0.0  0.34  1.0
  Pd  Pd12  1  0.34  0.17  0.0  1.0
  Pd  Pd13  1  0.0  0.17  0.34  1.0
  Pd  Pd14  1  0.0  0.34  0.17  1.0
  Pd  Pd15  1  0.34  0.0  0.17  1.0

data_SiPd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.28
_cell_length_b   12.28
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SiPd4
_chemical_formula_sum   'Si12 Pd48'
_cell_volume   981.05
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Si  Si0  9  0.03  0.51  0.74  1.0
  Si  Si1  3  0.0  0.0  0.11  1.0
  Pd  Pd2  18  0.0  0.17  0.17  1.0
  Pd  Pd3  9  0.01  0.03  0.99  1.0
  Pd  Pd4  9  0.02  0.98  0.51  1.0
  Pd  Pd5  9  0.09  0.19  0.91  1.0
  Pd  Pd6  3  0.0  0.0  0.81  1.0

Si Si Si Si Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
Si Si Si Si Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 8 o o o 0 17 + o o 0 18 + o o 1 11 o o o 1 19 o + o 1 15 o + o 2 13 o o o 2 14 o o + 2 16 o o + 3 12 o o - 3 9 - o o 3 10 o - o 3 14 o o o 3 15 o o o 3 16 o o o 3 17 o o o 3 18 o o o 3 19 o o o 4 5 o o o 4 6 o o o 5 6 o o o 7 12 + + o 7 9 o + + 7 10 + o + 7 8 o + + 7 11 + o + 7 13 + + o 8 10 + - o 8 12 + o - 8 18 + o o 8 9 o o o 8 17 + o o 9 10 + - o 9 12 + o - 9 11 + - o 9 13 + o - 9 17 + o o 9 18 + o o 10 12 o + - 10 11 o o o 10 13 o + - 10 15 o + o 10 19 o + o 11 12 o + - 11 19 o + o 11 15 o + o 12 13 o o o 12 14 o o + 12 16 o o + 13 16 o o + 13 14 o o + 14 18 o o o 14 16 o o o 15 17 o o o 15 19 o o o 16 19 o o o 17 18 o o o 
Pd4Si crystallizes in the trigonal R3m space group. There are five inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 2-coordinate geometry to one Pd(2) and two equivalent Pd(1) atoms. The Pd(1)-Pd(2) bond length is 2.28 Å. Both Pd(1)-Pd(1) bond lengths are 0.78 Å. In the second Pd site, Pd(2) is bonded in a 9-coordinate geometry to three equivalent Pd(1), three equivalent Pd(3), and three equivalent Pd(4) atoms. All Pd(2)-Pd(3) bond lengths are 2.13 Å. All Pd(2)-Pd(4) bond lengths are 1.37 Å. In the third Pd site, Pd(3) is bonded in a 1-coordinate geometry to one Pd(2) and one Si(1) atom. The Pd(3)-Si(1) bond length is 1.80 Å. In the fourth Pd site, Pd(4) is bonded in a 3-coordinate geometry to one Pd(2), two equivalent Pd(4), and one Si(2) atom. Both Pd(4)-Pd(4) bond lengths are 0.46 Å. The Pd(4)-Si(2) bond length is 0.96 Å. In the fifth Pd site, Pd(5) is bonded in a 5-coordinate geometry to two equivalent Pd(5), one Si(2), and two equivalent Si(1) atoms. Both Pd(5)-Pd(5) bond lengths are 2.09 Å. The Pd(5)-Si(2) bond length is 2.14 Å. There is one shorter (1.92 Å) and one longer (2.90 Å) Pd(5)-Si(1) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to one Pd(3) and four equivalent Pd(5) atoms. In the second Si site, Si(2) is bonded in a 3-coordinate geometry to three equivalent Pd(4) and six equivalent Pd(5) atoms.