data_Y3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   146.61
_cell_angle_beta   130.93
_cell_angle_gamma   60.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Ir
_chemical_formula_sum   'Y3 Ir1'
_cell_volume   105.48
_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  Y1  1  0.82  0.0  0.32  1.0
  Y  Y2  1  0.0  0.64  0.16  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.48  1.0

data_Y3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.27
_cell_length_c   6.35
_cell_angle_alpha   114.53
_cell_angle_beta   106.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Ir
_chemical_formula_sum   'Y3 Ir1'
_cell_volume   105.48
_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  0.0  0.0  0.0  1.0
  Y  Y1  1  0.5  0.68  0.5  1.0
  Y  Y2  1  0.84  0.48  0.48  1.0
  Ir  Ir3  1  0.52  0.52  0.52  1.0

Y Y Y Ir
Y Y Y Ir 0 3 + o o 0 2 + o + 0 2 + o o 1 3 o + o 1 2 o o o 1 2 o + + 1 2 o + o 2 2 o + + 2 3 o o - 2 3 o o o 
Y3Ir crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Y3Ir cluster. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to one Ir(1) atom. The Y(1)-Ir(1) bond length is 0.89 Å. In the second Y site, Y(2) is bonded in a distorted single-bond geometry to one Ir(1) atom. The Y(2)-Ir(1) bond length is 1.27 Å. In the third Y site, Y(3) is bonded in a 1-coordinate geometry to one Ir(1) atom. The Y(3)-Ir(1) bond length is 3.29 Å. Ir(1) is bonded in a 2-coordinate geometry to one Y(1), one Y(2), and one Y(3) atom.