data_Sc3TiPd
_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   Sc3TiPd
_chemical_formula_sum   'Sc3 Ti1 Pd1'
_cell_volume   113.03
_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
  Sc  Sc0  1  0.0  0.42  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.42  1.0
  Sc  Sc2  1  0.42  0.0  0.0  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.42  0.42  0.42  1.0

data_Sc3TiPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc3TiPd
_chemical_formula_sum   'Sc9 Ti3 Pd3'
_cell_volume   339.1
_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
  Sc  Sc0  9  0.19  0.39  0.81  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.42  1.0

Sc Sc Sc Ti Pd
Sc Sc Sc Ti Pd 0 3 o o o 0 4 o o o 0 4 o o - 0 4 - o o 1 3 o o o 1 4 o o o 1 4 o - o 1 4 - o o 2 3 o o o 2 4 o o o 2 4 o o - 2 4 o - o 3 4 o o o 
Sc3TiPd crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1) and three equivalent Pd(1) atoms. There is one shorter (2.02 Å) and one longer (2.82 Å) Sc(1)-Ti(1) bond length. There is one shorter (2.86 Å) and two longer (3.47 Å) Sc(1)-Pd(1) bond lengths. Ti(1) is bonded to six equivalent Sc(1) atoms to form distorted corner-sharing TiSc6 octahedra. The corner-sharing octahedra are not tilted. Pd(1) is bonded in a 9-coordinate geometry to nine equivalent Sc(1) atoms.