data_K2SiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2SiPd
_chemical_formula_sum   'K2 Si1 Pd1'
_cell_volume   99.95
_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  K0  1  0.53  0.53  0.53  1.0
  K  K1  1  0.68  0.68  0.68  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.84  0.84  0.84  1.0

data_K2SiPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2SiPd
_chemical_formula_sum   'K6 Si3 Pd3'
_cell_volume   299.84
_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  0.32  1.0
  K  K1  3  0.0  0.0  0.47  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.16  1.0

K K Si Pd
K K Si Pd 0 1 o o o 1 3 o o o 2 3 - - - 
K2PdSi crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to one K(2) and three equivalent Pd(1) atoms to form KKPd3 trigonal pyramids that share  a cornercorner with one Pd(1)K4Si trigonal bipyramid, corners with six equivalent K(1)KPd3 trigonal pyramids, and edges with three equivalent Si(1)K3Pd trigonal pyramids. The K(1)-K(2) bond length is 2.02 Å. All K(1)-Pd(1) bond lengths are 3.02 Å. In the second K site, K(2) is bonded in a distorted single-bond geometry to one K(1), one Pd(1), and three equivalent Si(1) atoms. The K(2)-Pd(1) bond length is 2.02 Å. All K(2)-Si(1) bond lengths are 3.02 Å. Pd(1) is bonded to one K(2), three equivalent K(1), and one Si(1) atom to form distorted PdK4Si trigonal bipyramids that share corners with six equivalent Pd(1)K4Si trigonal bipyramids,  a cornercorner with one K(1)KPd3 trigonal pyramid, and corners with three equivalent Si(1)K3Pd trigonal pyramids. The Pd(1)-Si(1) bond length is 2.02 Å. Si(1) is bonded to three equivalent K(2) and one Pd(1) atom to form distorted SiK3Pd trigonal pyramids that share corners with three equivalent Pd(1)K4Si trigonal bipyramids, corners with six equivalent Si(1)K3Pd trigonal pyramids, and edges with three equivalent K(1)KPd3 trigonal pyramids.