data_Mo3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3Ir
_chemical_formula_sum   'Mo6 Ir2'
_cell_volume   125.12
_cell_formula_units_Z   2
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  Mo2  1  0.25  0.0  0.5  1.0
  Mo  Mo3  1  0.75  0.0  0.5  1.0
  Mo  Mo4  1  0.5  0.25  0.0  1.0
  Mo  Mo5  1  0.5  0.75  0.0  1.0
  Mo  Mo6  1  0.0  0.5  0.25  1.0
  Mo  Mo7  1  0.0  0.5  0.75  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.5  0.5  0.5  1.0

data_Mo3Ir
_symmetry_space_group_name_H-M   Pm-3n
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   223
_chemical_formula_structural   Mo3Ir
_chemical_formula_sum   'Mo6 Ir2'
_cell_volume   125.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y+1/2, x+1/2, z+1/2'
  4  'y+1/2, -x+1/2, -z+1/2'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y+1/2, -x+1/2, z+1/2'
  8  '-y+1/2, x+1/2, -z+1/2'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y+1/2, -x+1/2, -z+1/2'
  12  'y+1/2, x+1/2, z+1/2'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y+1/2, x+1/2, -z+1/2'
  16  '-y+1/2, -x+1/2, z+1/2'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z+1/2, -y+1/2, x+1/2'
  20  '-z+1/2, y+1/2, -x+1/2'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z+1/2, y+1/2, -x+1/2'
  24  '-z+1/2, -y+1/2, x+1/2'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z+1/2, -y+1/2, -x+1/2'
  28  'z+1/2, y+1/2, x+1/2'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z+1/2, y+1/2, x+1/2'
  32  'z+1/2, -y+1/2, -x+1/2'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x+1/2, z+1/2, -y+1/2'
  36  '-x+1/2, -z+1/2, y+1/2'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x+1/2, z+1/2, y+1/2'
  40  'x+1/2, -z+1/2, -y+1/2'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x+1/2, -z+1/2, -y+1/2'
  44  'x+1/2, z+1/2, y+1/2'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x+1/2, -z+1/2, y+1/2'
  48  '-x+1/2, z+1/2, -y+1/2'
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  6  0.0  0.5  0.25  1.0
  Ir  Ir1  2  0.0  0.0  0.0  1.0

Mo Mo Mo Mo Mo Mo Ir Ir
Mo Mo Mo Mo Mo Mo Ir Ir 0 4 o - o 0 4 o o o 0 5 o - o 0 5 o o o 0 6 o o o 0 6 o o + 0 1 - o o 0 1 o o o 0 3 o - o 0 3 o - + 0 7 o - o 0 7 o o o 0 2 o o o 0 2 o o + 1 3 o - o 1 3 o - + 1 7 o - o 1 7 o o o 1 2 o o o 1 2 o o + 1 4 + - o 1 4 + o o 1 5 + - o 1 5 + o o 1 6 + o o 1 6 + o + 2 6 o o o 2 6 + o o 2 5 o o - 2 5 + o - 2 4 o o o 2 4 + o o 2 3 o - o 2 3 o o o 2 7 o o - 2 7 o o o 3 5 o o - 3 5 + o - 3 4 o o o 3 4 + o o 3 6 o + o 3 6 + + o 3 7 o o - 3 7 o o o 4 7 - o o 4 7 o o o 4 6 o o o 4 6 o + o 4 5 o o - 4 5 o o o 5 7 - o o 5 7 o o o 5 6 o o + 5 6 o + + 
Mo3Ir crystallizes in the trigonal R3 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent Mo(2), two equivalent Ir(1), and two equivalent Ir(2) atoms. Both Mo(1)-Mo(2) bond lengths are 2.50 Å. There is one shorter (2.79 Å) and one longer (2.80 Å) Mo(1)-Ir(1) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mo(1)-Ir(2) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Ir(1), and two equivalent Ir(2) atoms. There is one shorter (2.79 Å) and one longer (2.80 Å) Mo(2)-Ir(1) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mo(2)-Ir(2) bond length. In the third Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent Mo(2), two equivalent Ir(1), and two equivalent Ir(2) atoms. Both Mo(1)-Mo(2) bond lengths are 2.50 Å. There is one shorter (2.79 Å) and one longer (2.80 Å) Mo(1)-Ir(1) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mo(1)-Ir(2) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six Mo(1,1) and six equivalent Mo(2) atoms to form a mixture of edge and face-sharing IrMo12 cuboctahedra. In the second Ir site, Ir(2) is bonded to six Mo(1,1) and six equivalent Mo(2) atoms to form a mixture of edge and face-sharing IrMo12 cuboctahedra.