data_YNbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNbIr
_chemical_formula_sum   'Y1 Nb1 Ir1'
_cell_volume   68.39
_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  Y2  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.25  0.25  0.25  1.0
  Ir  Ir0  1  0.62  0.62  0.62  1.0

data_YNbIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YNbIr
_chemical_formula_sum   'Y3 Nb3 Ir3'
_cell_volume   205.16
_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  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.75  1.0
  Ir  Ir2  3  0.0  0.0  0.38  1.0

Y Nb Ir
Y Nb Ir 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 - - o 0 2 - o - 0 2 o - - 1 2 - o o 1 2 o - o 1 2 o o - 
YNbIr crystallizes in the trigonal R3m space group. Y(1) is bonded to four equivalent Nb(1) and three equivalent Ir(1) atoms to form distorted YNb4Ir3 hexagonal pyramids that share corners with three equivalent Nb(1)Y4Ir3 hexagonal pyramids, corners with six equivalent Y(1)Nb4Ir3 hexagonal pyramids, edges with three equivalent Nb(1)Y4Ir3 hexagonal pyramids, and edges with six equivalent Y(1)Nb4Ir3 hexagonal pyramids. There is one shorter (2.76 Å) and three longer (2.83 Å) Y(1)-Nb(1) bond lengths. All Y(1)-Ir(1) bond lengths are 2.70 Å. Nb(1) is bonded to four equivalent Y(1) and three equivalent Ir(1) atoms to form distorted NbY4Ir3 hexagonal pyramids that share corners with three equivalent Y(1)Nb4Ir3 hexagonal pyramids, corners with six equivalent Nb(1)Y4Ir3 hexagonal pyramids, edges with three equivalent Y(1)Nb4Ir3 hexagonal pyramids, and edges with six equivalent Nb(1)Y4Ir3 hexagonal pyramids. All Nb(1)-Ir(1) bond lengths are 2.70 Å. Ir(1) is bonded in a hexagonal planar geometry to three equivalent Y(1) and three equivalent Nb(1) atoms.