data_KYPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYPd2
_chemical_formula_sum   'K1 Y1 Pd2'
_cell_volume   86.9
_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  0.0  0.0  0.0  1.0
  Y  Y3  1  0.27  0.27  0.27  1.0
  Pd  Pd1  1  0.52  0.52  0.52  1.0
  Pd  Pd2  1  0.76  0.76  0.76  1.0

data_KYPd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KYPd2
_chemical_formula_sum   'K3 Y3 Pd6'
_cell_volume   260.69
_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
  Y  Y1  3  0.0  0.0  0.73  1.0
  Pd  Pd2  3  0.0  0.0  0.24  1.0
  Pd  Pd3  3  0.0  0.0  0.48  1.0

K Y Pd Pd
KYPd2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 14-coordinate geometry to four equivalent Y(1), four equivalent Pd(2), and six equivalent Pd(1) atoms. There are three shorter (2.96 Å) and one longer (3.33 Å) K(1)-Y(1) bond length. There is one shorter (2.95 Å) and three longer (3.08 Å) K(1)-Pd(2) bond lengths. There are three shorter (3.41 Å) and three longer (3.63 Å) K(1)-Pd(1) bond lengths. Y(1) is bonded in a 14-coordinate geometry to four equivalent K(1), four equivalent Pd(1), and six equivalent Pd(2) atoms. There is one shorter (2.95 Å) and three longer (3.08 Å) Y(1)-Pd(1) bond lengths. There are three shorter (3.41 Å) and three longer (3.63 Å) Y(1)-Pd(2) bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to six equivalent K(1) and four equivalent Y(1) atoms to form distorted PdK6Y4 tetrahedra that share corners with six equivalent Pd(1)K6Y4 tetrahedra, edges with twelve equivalent Pd(2)K4Y6 tetrahedra, faces with four equivalent Pd(2)K4Y6 tetrahedra, and faces with twelve equivalent Pd(1)K6Y4 tetrahedra. In the second Pd site, Pd(2) is bonded to four equivalent K(1) and six equivalent Y(1) atoms to form distorted PdK4Y6 tetrahedra that share corners with six equivalent Pd(2)K4Y6 tetrahedra, edges with twelve equivalent Pd(1)K6Y4 tetrahedra, faces with four equivalent Pd(1)K6Y4 tetrahedra, and faces with twelve equivalent Pd(2)K4Y6 tetrahedra.