data_Si3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   152.3
_cell_angle_beta   129.05
_cell_angle_gamma   58.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3Pd
_chemical_formula_sum   'Si3 Pd1'
_cell_volume   59.79
_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
  Si  Si1  1  0.32  0.0  0.49  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.0  0.37  0.31  1.0
  Pd  Pd0  1  0.0  0.0  0.79  1.0

data_Si3Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.74
_cell_length_c   5.5
_cell_angle_alpha   115.48
_cell_angle_beta   103.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3Pd
_chemical_formula_sum   'Si3 Pd1'
_cell_volume   59.79
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.49  0.17  1.0
  Si  Si2  1  0.63  0.94  0.94  1.0
  Pd  Pd3  1  0.0  0.79  0.79  1.0

Si Si Si Pd
PdSi3 crystallizes in the triclinic P1 space group. Pd(1) is bonded in a 1-coordinate geometry to one Si(2), two equivalent Si(1), and two equivalent Si(3) atoms. The Pd(1)-Si(2) bond length is 1.15 Å. There is one shorter (3.00 Å) and one longer (3.10 Å) Pd(1)-Si(1) bond length. There is one shorter (1.40 Å) and one longer (1.67 Å) Pd(1)-Si(3) bond length. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to two equivalent Pd(1), one Si(2), and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 2.08 Å. Both Si(1)-Si(1) bond lengths are 2.64 Å. In the second Si site, Si(2) is bonded in a 2-coordinate geometry to one Pd(1), one Si(1), and one Si(3) atom. The Si(2)-Si(3) bond length is 0.95 Å. In the third Si site, Si(3) is bonded in a 3-coordinate geometry to two equivalent Pd(1) and one Si(2) atom.