data_SiBPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   3.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBPd
_chemical_formula_sum   'Si1 B1 Pd1'
_cell_volume   40.7
_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  Si2  1  0.73  0.73  0.73  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.37  0.37  0.37  1.0

data_SiBPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   9.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SiBPd
_chemical_formula_sum   'Si3 B3 Pd3'
_cell_volume   122.1
_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
  Si  Si0  3  0.0  0.0  0.27  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.63  1.0

Si B Pd
PdBSi crystallizes in the trigonal R3m space group. Pd(1) is bonded in a hexagonal planar geometry to three equivalent B(1) and three equivalent Si(1) atoms. All Pd(1)-B(1) bond lengths are 2.25 Å. All Pd(1)-Si(1) bond lengths are 2.25 Å. B(1) is bonded to three equivalent Pd(1) and four equivalent Si(1) atoms to form BSi4Pd3 hexagonal pyramids that share corners with three equivalent Si(1)B4Pd3 hexagonal pyramids, corners with six equivalent B(1)Si4Pd3 hexagonal pyramids, edges with three equivalent Si(1)B4Pd3 hexagonal pyramids, and edges with six equivalent B(1)Si4Pd3 hexagonal pyramids. There are three shorter (2.31 Å) and one longer (2.55 Å) B(1)-Si(1) bond length. Si(1) is bonded to three equivalent Pd(1) and four equivalent B(1) atoms to form SiB4Pd3 hexagonal pyramids that share corners with three equivalent B(1)Si4Pd3 hexagonal pyramids, corners with six equivalent Si(1)B4Pd3 hexagonal pyramids, edges with three equivalent B(1)Si4Pd3 hexagonal pyramids, and edges with six equivalent Si(1)B4Pd3 hexagonal pyramids.