data_KCdPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCdPd
_chemical_formula_sum   'K1 Cd1 Pd1'
_cell_volume   86.43
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.51  0.51  0.51  1.0
  Pd  Pd2  1  0.75  0.75  0.75  1.0

data_KCdPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCdPd
_chemical_formula_sum   'K3 Cd3 Pd3'
_cell_volume   259.3
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.49  1.0
  Pd  Pd2  3  0.0  0.0  0.25  1.0

K Cd Pd
K Cd Pd 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 
KPdCd is half-Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded to four equivalent Pd(1) and six equivalent Cd(1) atoms to form a mixture of distorted face and corner-sharing KCd6Pd4 tetrahedra. There is one shorter (2.98 Å) and three longer (3.06 Å) K(1)-Pd(1) bond lengths. There are three shorter (3.45 Å) and three longer (3.58 Å) K(1)-Cd(1) bond lengths. Pd(1) is bonded in a body-centered cubic geometry to four equivalent K(1) and four equivalent Cd(1) atoms. There is one shorter (2.98 Å) and three longer (3.06 Å) Pd(1)-Cd(1) bond lengths. Cd(1) is bonded in a 10-coordinate geometry to six equivalent K(1) and four equivalent Pd(1) atoms.