data_Yb3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   123.71
_cell_angle_beta   123.71
_cell_angle_gamma   83.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Ir
_chemical_formula_sum   'Yb3 Ir1'
_cell_volume   92.87
_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
  Yb  Yb1  1  0.0  0.0  0.0  1.0
  Yb  Yb2  1  0.45  0.0  0.93  1.0
  Yb  Yb3  1  0.0  0.45  0.93  1.0
  Ir  Ir0  1  0.0  0.0  0.87  1.0

data_Yb3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   131.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Yb3Ir
_chemical_formula_sum   'Yb6 Ir2'
_cell_volume   185.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Yb  Yb0  4  0.28  0.28  0.49  1.0
  Yb  Yb1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.87  1.0

Yb Yb Yb Ir
Yb Yb Yb Ir 0 3 o o - 0 1 o o - 0 1 - o - 0 2 o - - 0 2 o o - 1 3 o o o 2 3 o o o 
Yb3Ir is Copper structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Yb3Ir clusters. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a single-bond geometry to one Ir(1) atom. The Yb(1)-Ir(1) bond length is 0.68 Å. In the second Yb site, Yb(2) is bonded in a single-bond geometry to one Ir(1) atom. The Yb(2)-Ir(1) bond length is 2.16 Å. Ir(1) is bonded in a distorted single-bond geometry to one Yb(1) and two equivalent Yb(2) atoms.