data_KTiPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiPd3
_chemical_formula_sum   'K1 Ti1 Pd3'
_cell_volume   113.36
_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
  Ti  Ti4  1  0.42  0.42  0.42  1.0
  Pd  Pd1  1  0.42  0.0  0.42  1.0
  Pd  Pd2  1  0.42  0.42  0.0  1.0
  Pd  Pd3  1  0.0  0.42  0.42  1.0

data_KTiPd3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KTiPd3
_chemical_formula_sum   'K3 Ti3 Pd9'
_cell_volume   340.07
_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
  Ti  Ti1  3  0.0  0.0  0.42  1.0
  Pd  Pd2  9  0.05  0.53  0.95  1.0

K Ti Pd Pd Pd
KTiPd3 crystallizes in the trigonal R3m space group. K(1) is bonded to twelve equivalent Pd(1) atoms to form distorted KPd12 cuboctahedra that share corners with twelve equivalent K(1)Pd12 cuboctahedra, faces with six equivalent K(1)Pd12 cuboctahedra, and faces with eight equivalent Ti(1)Pd6 octahedra. There are a spread of K(1)-Pd(1) bond distances ranging from 2.87-3.97 Å. Ti(1) is bonded to six equivalent Pd(1) atoms to form TiPd6 octahedra that share corners with six equivalent Ti(1)Pd6 octahedra and faces with eight equivalent K(1)Pd12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.03 Å) and three longer (2.81 Å) Ti(1)-Pd(1) bond lengths. Pd(1) is bonded in a 1-coordinate geometry to four equivalent K(1) and two equivalent Ti(1) atoms.