data_MoIrRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIrRu4
_chemical_formula_sum   'Mo1 Ir1 Ru4'
_cell_volume   89.85
_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
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.33  0.33  0.33  1.0
  Ru  Ru2  1  0.44  0.44  0.67  1.0
  Ru  Ru3  1  0.44  0.67  0.44  1.0
  Ru  Ru4  1  0.67  0.44  0.44  1.0
  Ru  Ru5  1  0.67  0.67  0.67  1.0

data_MoIrRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MoIrRu4
_chemical_formula_sum   'Mo3 Ir3 Ru12'
_cell_volume   269.55
_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
  Mo  Mo0  3  0.0  0.0  0.0  1.0
  Ru  Ru1  9  0.08  0.15  0.48  1.0
  Ru  Ru2  3  0.0  0.0  0.33  1.0
  Ir  Ir3  3  0.0  0.0  0.67  1.0

Mo Ir Ru Ru Ru Ru
MoRu4Ir crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 15-coordinate geometry to three equivalent Ru(2), nine equivalent Ru(1), and three equivalent Ir(1) atoms. All Mo(1)-Ru(2) bond lengths are 2.90 Å. There are three shorter (3.17 Å) and six longer (3.22 Å) Mo(1)-Ru(1) bond lengths. All Mo(1)-Ir(1) bond lengths are 2.90 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Ru(1), and three equivalent Ir(1) atoms. All Ru(2)-Ru(1) bond lengths are 2.02 Å. All Ru(2)-Ir(1) bond lengths are 2.90 Å. In the second Ru site, Ru(1) is bonded in a 2-coordinate geometry to three equivalent Mo(1), one Ru(2), two equivalent Ru(1), and two equivalent Ir(1) atoms. Both Ru(1)-Ru(1) bond lengths are 1.16 Å. There is one shorter (2.36 Å) and one longer (2.89 Å) Ru(1)-Ir(1) bond length. Ir(1) is bonded to three equivalent Mo(1), three equivalent Ru(2), and six equivalent Ru(1) atoms to form a mixture of corner and edge-sharing IrMo3Ru9 cuboctahedra.