data_Ir4Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.3
_cell_length_b   10.3
_cell_length_c   10.3
_cell_angle_alpha   161.16
_cell_angle_beta   161.16
_cell_angle_gamma   26.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir4Au3
_chemical_formula_sum   'Ir4 Au3'
_cell_volume   114.06
_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
  Ir  Ir3  1  0.0  0.0  0.7  1.0
  Ir  Ir4  1  0.0  0.0  0.5  1.0
  Ir  Ir5  1  0.0  0.0  0.55  1.0
  Ir  Ir6  1  0.0  0.0  0.35  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.77  1.0
  Au  Au2  1  0.0  0.0  0.28  1.0

data_Ir4Au3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   10.3
_cell_angle_alpha   90.0
_cell_angle_beta   103.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ir4Au3
_chemical_formula_sum   'Ir8 Au6'
_cell_volume   228.13
_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
  Ir  Ir0  2  0.05  0.5  0.55  1.0
  Ir  Ir1  2  0.2  0.5  0.7  1.0
  Ir  Ir2  2  0.35  0.0  0.35  1.0
  Ir  Ir3  2  0.5  0.0  0.5  1.0
  Au  Au4  2  0.0  0.0  0.0  1.0
  Au  Au5  2  0.27  0.5  0.77  1.0
  Au  Au6  2  0.28  0.0  0.28  1.0

Ir Ir Ir Ir Au Au Au
Ir Ir Ir Ir Au Au Au 0 5 o o o 1 2 o o o 3 6 o o o 4 5 o o - 4 6 o o o 
Ir4Au3 crystallizes in the monoclinic Cm space group. There are three inequivalent Ir sites. In the first Ir site, Ir(1,4) is bonded in a single-bond geometry to one Ir(3) and one Au(2) atom. The Ir(1,4)-Ir(3) bond length is 1.56 Å. The Ir(1,4)-Au(2) bond length is 0.71 Å. In the second Ir site, Ir(2) is bonded in a distorted linear geometry to one Ir(1,4) and one Ir(3) atom. The Ir(2)-Ir(1,4) bond length is 1.56 Å. The Ir(2)-Ir(3) bond length is 0.49 Å. In the third Ir site, Ir(3) is bonded in a distorted linear geometry to one Ir(1,4) and one Ir(2) atom. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a 6-coordinate geometry to one Au(2), one Au(3), and four equivalent Au(1) atoms. The Au(1)-Au(2) bond length is 2.41 Å. The Au(1)-Au(3) bond length is 2.88 Å. All Au(1)-Au(1) bond lengths are 3.37 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Ir(1,4) and one Au(1) atom. In the third Au site, Au(3) is bonded in a single-bond geometry to one Ir(1,4) and one Au(1) atom. The Au(3)-Ir(1,4) bond length is 0.71 Å.