data_YIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YIr
_chemical_formula_sum   'Y2 Ir2'
_cell_volume   77.78
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.69  0.69  0.69  1.0
  Ir  Ir0  1  0.08  0.08  0.08  1.0
  Ir  Ir1  1  0.39  0.39  0.39  1.0

data_YIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YIr
_chemical_formula_sum   'Y6 Ir6'
_cell_volume   233.35
_cell_formula_units_Z   6
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  0.0  1.0
  Y  Y1  3  0.0  0.0  0.31  1.0
  Ir  Ir2  3  0.0  0.0  0.61  1.0
  Ir  Ir3  3  0.0  0.0  0.92  1.0

Y Y Ir Ir
Y Y Ir Ir 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o 
IrY crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to one Ir(1) and three equivalent Ir(2) atoms. The Y(1)-Ir(1) bond length is 0.96 Å. All Y(1)-Ir(2) bond lengths are 2.84 Å. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to three equivalent Ir(1) and four equivalent Ir(2) atoms. All Y(2)-Ir(1) bond lengths are 2.84 Å. There are three shorter (2.78 Å) and one longer (3.59 Å) Y(2)-Ir(2) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to one Y(1) and three equivalent Y(2) atoms. In the second Ir site, Ir(2) is bonded in a 7-coordinate geometry to three equivalent Y(1) and four equivalent Y(2) atoms.