data_Y2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2CuIr
_chemical_formula_sum   'Y2 Cu1 Ir1'
_cell_volume   82.73
_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
  Y  Y0  1  0.73  0.73  0.73  1.0
  Y  Y1  1  0.19  0.19  0.19  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.46  0.46  0.46  1.0

data_Y2CuIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y2CuIr
_chemical_formula_sum   'Y6 Cu3 Ir3'
_cell_volume   248.2
_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
  Y  Y0  3  0.0  0.0  0.27  1.0
  Y  Y1  3  0.0  0.0  0.81  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.54  1.0

Y Y Cu Ir
Y2IrCu is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ir(1) and four equivalent Cu(1) atoms. There are three shorter (2.92 Å) and one longer (3.24 Å) Y(1)-Ir(1) bond length. There are three shorter (2.92 Å) and one longer (3.24 Å) Y(1)-Cu(1) bond length. In the second Y site, Y(2) is bonded in a 1-coordinate geometry to four equivalent Ir(1) and one Cu(1) atom. There are three shorter (2.92 Å) and one longer (3.24 Å) Y(2)-Ir(1) bond length. The Y(2)-Cu(1) bond length is 2.25 Å. Ir(1) is bonded in a 11-coordinate geometry to four equivalent Y(1), four equivalent Y(2), and three equivalent Cu(1) atoms. All Ir(1)-Cu(1) bond lengths are 3.20 Å. Cu(1) is bonded in a distorted single-bond geometry to one Y(2), four equivalent Y(1), and three equivalent Ir(1) atoms.