data_CdSi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSi2Pd
_chemical_formula_sum   'Cd1 Si2 Pd1'
_cell_volume   67.82
_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
  Cd  Cd0  1  0.86  0.86  0.86  1.0
  Si  Si2  1  0.62  0.62  0.62  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.24  0.24  0.24  1.0

data_CdSi2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdSi2Pd
_chemical_formula_sum   'Cd3 Si6 Pd3'
_cell_volume   203.47
_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
  Cd  Cd0  3  0.0  0.0  0.14  1.0
  Si  Si1  3  0.0  0.0  0.0  1.0
  Si  Si2  3  0.0  0.0  0.38  1.0
  Pd  Pd3  3  0.0  0.0  0.76  1.0

Cd Si Si Pd
Cd Si Si Pd 0 2 + + + 0 1 o + o 0 1 + o o 0 1 o o + 0 1 o o o 0 3 + + o 0 3 + o + 0 3 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 o 2 3 o o - 2 3 - o o 2 3 o - o 
PdCdSi2 is Heusler structured and crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 10-coordinate geometry to three equivalent Cd(1), three equivalent Si(1), and four equivalent Si(2) atoms. All Pd(1)-Cd(1) bond lengths are 2.70 Å. All Pd(1)-Si(1) bond lengths are 2.70 Å. There is one shorter (2.66 Å) and three longer (2.86 Å) Pd(1)-Si(2) bond lengths. Cd(1) is bonded in a distorted single-bond geometry to three equivalent Pd(1), one Si(2), and four equivalent Si(1) atoms. The Cd(1)-Si(2) bond length is 1.62 Å. There is one shorter (2.66 Å) and three longer (2.86 Å) Cd(1)-Si(1) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to three equivalent Pd(1), four equivalent Cd(1), and three equivalent Si(2) atoms. All Si(1)-Si(2) bond lengths are 2.70 Å. In the second Si site, Si(2) is bonded in a distorted single-bond geometry to four equivalent Pd(1), one Cd(1), and three equivalent Si(1) atoms.