data_MnPd4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPd4Ru
_chemical_formula_sum   'Mn1 Pd4 Ru1'
_cell_volume   92.98
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.5  0.5  0.7  1.0
  Pd  Pd2  1  0.5  0.7  0.5  1.0
  Pd  Pd3  1  0.7  0.5  0.5  1.0
  Pd  Pd4  1  0.7  0.7  0.7  1.0
  Ru  Ru5  1  0.39  0.39  0.39  1.0

data_MnPd4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnPd4Ru
_chemical_formula_sum   'Mn3 Pd12 Ru3'
_cell_volume   278.95
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Pd  Pd1  9  0.07  0.13  0.44  1.0
  Pd  Pd2  3  0.0  0.0  0.3  1.0
  Ru  Ru3  3  0.0  0.0  0.61  1.0

Mn Pd Pd Pd Pd Ru
MnRuPd4 crystallizes in the trigonal R3m space group. Mn(1) is bonded to three equivalent Ru(1), three equivalent Pd(2), and six equivalent Pd(1) atoms to form distorted face-sharing MnPd9Ru3 cuboctahedra. All Mn(1)-Ru(1) bond lengths are 3.03 Å. All Mn(1)-Pd(2) bond lengths are 2.96 Å. All Mn(1)-Pd(1) bond lengths are 2.99 Å. Ru(1) is bonded in a 12-coordinate geometry to three equivalent Mn(1), three equivalent Pd(2), and six equivalent Pd(1) atoms. All Ru(1)-Pd(2) bond lengths are 2.96 Å. There are three shorter (2.18 Å) and three longer (3.12 Å) Ru(1)-Pd(1) bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 2-coordinate geometry to two equivalent Mn(1), two equivalent Ru(1), one Pd(2), and two equivalent Pd(1) atoms. The Pd(1)-Pd(2) bond length is 1.77 Å. Both Pd(1)-Pd(1) bond lengths are 1.02 Å. In the second Pd site, Pd(2) is bonded in a 9-coordinate geometry to three equivalent Mn(1), three equivalent Ru(1), and three equivalent Pd(1) atoms.