data_Cu4MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4MoIr
_chemical_formula_sum   'Cu4 Mo1 Ir1'
_cell_volume   76.2
_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
  Cu  Cu0  1  0.21  0.21  0.52  1.0
  Cu  Cu1  1  0.21  0.52  0.21  1.0
  Cu  Cu2  1  0.52  0.21  0.21  1.0
  Cu  Cu3  1  0.52  0.52  0.52  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0
  Ir  Ir4  1  0.05  0.05  0.05  1.0

data_Cu4MoIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   11.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cu4MoIr
_chemical_formula_sum   'Cu12 Mo3 Ir3'
_cell_volume   228.6
_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
  Cu  Cu0  9  0.11  0.21  0.69  1.0
  Cu  Cu1  3  0.0  0.0  0.48  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.95  1.0

Cu Cu Cu Cu Mo Ir
MoIrCu4 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a single-bond geometry to one Ir(1), three equivalent Cu(1), and three equivalent Cu(2) atoms. The Mo(1)-Ir(1) bond length is 0.55 Å. All Mo(1)-Cu(1) bond lengths are 1.89 Å. All Mo(1)-Cu(2) bond lengths are 3.21 Å. Ir(1) is bonded in a single-bond geometry to one Mo(1) and three equivalent Cu(2) atoms. All Ir(1)-Cu(2) bond lengths are 3.22 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Mo(1), two equivalent Cu(1), and three equivalent Cu(2) atoms. Both Cu(1)-Cu(1) bond lengths are 1.51 Å. There is one shorter (2.62 Å) and two longer (2.81 Å) Cu(1)-Cu(2) bond lengths. In the second Cu site, Cu(2) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Ir(1), and nine equivalent Cu(1) atoms.