data_ScPdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   4.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPdRu
_chemical_formula_sum   'Sc1 Pd1 Ru1'
_cell_volume   56.25
_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  Sc2  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.56  0.56  0.56  1.0
  Ru  Ru1  1  0.52  0.52  0.52  1.0

data_ScPdRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   10.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScPdRu
_chemical_formula_sum   'Sc3 Pd3 Ru3'
_cell_volume   168.76
_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  3  0.0  0.0  0.0  1.0
  Pd  Pd1  3  0.0  0.0  0.44  1.0
  Ru  Ru2  3  0.0  0.0  0.48  1.0

Sc Pd Ru
ScRuPd crystallizes in the trigonal R3m space group. Sc(1) is bonded to three equivalent Ru(1) and three equivalent Pd(1) atoms to form distorted ScPd3Ru3 octahedra that share corners with three equivalent Pd(1)Sc3Ru tetrahedra and edges with six equivalent Sc(1)Pd3Ru3 octahedra. All Sc(1)-Ru(1) bond lengths are 3.17 Å. All Sc(1)-Pd(1) bond lengths are 2.72 Å. Ru(1) is bonded in a distorted single-bond geometry to three equivalent Sc(1) and one Pd(1) atom. The Ru(1)-Pd(1) bond length is 0.43 Å. Pd(1) is bonded to three equivalent Sc(1) and one Ru(1) atom to form distorted PdSc3Ru tetrahedra that share corners with three equivalent Sc(1)Pd3Ru3 octahedra and corners with six equivalent Pd(1)Sc3Ru tetrahedra. The corner-sharing octahedral tilt angles are 52°.