data_Mo4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   7.66
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo4Ir
_chemical_formula_sum   'Mo16 Ir4'
_cell_volume   346.19
_cell_formula_units_Z   4
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  Mo4  1  0.46  0.54  0.54  1.0
  Mo  Mo5  1  0.89  0.89  0.89  1.0
  Mo  Mo6  1  0.54  0.54  0.46  1.0
  Mo  Mo7  1  0.54  0.46  0.54  1.0
  Mo  Mo8  1  0.0  0.0  0.94  1.0
  Mo  Mo9  1  0.0  0.0  0.91  1.0
  Mo  Mo10  1  0.0  0.94  0.0  1.0
  Mo  Mo11  1  0.0  0.91  0.0  1.0
  Mo  Mo12  1  0.91  0.0  0.0  1.0
  Mo  Mo13  1  0.94  0.0  0.0  1.0
  Mo  Mo14  1  0.0  0.42  0.21  1.0
  Mo  Mo15  1  0.42  0.0  0.21  1.0
  Mo  Mo16  1  0.42  0.21  0.0  1.0
  Mo  Mo17  1  0.0  0.21  0.42  1.0
  Mo  Mo18  1  0.21  0.42  0.0  1.0
  Mo  Mo19  1  0.21  0.0  0.42  1.0
  Ir  Ir0  1  0.04  0.96  0.96  1.0
  Ir  Ir1  1  0.47  0.47  0.47  1.0
  Ir  Ir2  1  0.96  0.96  0.04  1.0
  Ir  Ir3  1  0.96  0.04  0.96  1.0

data_Mo4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.51
_cell_length_b   12.51
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mo4Ir
_chemical_formula_sum   'Mo48 Ir12'
_cell_volume   1038.58
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.0  0.21  0.21  1.0
  Mo  Mo1  9  0.02  0.04  0.98  1.0
  Mo  Mo2  9  0.02  0.05  0.51  1.0
  Mo  Mo3  9  0.03  0.06  0.97  1.0
  Mo  Mo4  3  0.0  0.0  0.89  1.0
  Ir  Ir5  9  0.06  0.03  0.99  1.0
  Ir  Ir6  3  0.0  0.0  0.47  1.0

Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Ir Ir Ir Ir
Mo4Ir crystallizes in the trigonal R3m space group. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to two equivalent Mo(5) and one Ir(2) atom. Both Mo(1)-Mo(5) bond lengths are 3.19 Å. The Mo(1)-Ir(2) bond length is 0.62 Å. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to three equivalent Mo(3) atoms. All Mo(2)-Mo(3) bond lengths are 0.84 Å. In the third Mo site, Mo(3) is bonded in a single-bond geometry to one Mo(2), one Mo(4), and two equivalent Ir(1) atoms. The Mo(3)-Mo(4) bond length is 0.20 Å. Both Mo(3)-Ir(1) bond lengths are 0.58 Å. In the fourth Mo site, Mo(4) is bonded in a single-bond geometry to one Mo(3) and two equivalent Mo(5) atoms. Both Mo(4)-Mo(5) bond lengths are 2.81 Å. In the fifth Mo site, Mo(5) is bonded in a 8-coordinate geometry to one Mo(1), one Mo(4), four equivalent Mo(5), one Ir(1), and one Ir(2) atom. There are two shorter (2.65 Å) and two longer (3.67 Å) Mo(5)-Mo(5) bond lengths. The Mo(5)-Ir(1) bond length is 2.74 Å. The Mo(5)-Ir(2) bond length is 3.30 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in an L-shaped geometry to two equivalent Mo(3) and two equivalent Mo(5) atoms. In the second Ir site, Ir(2) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) and six equivalent Mo(5) atoms.