data_CdIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   103.34
_cell_angle_beta   103.34
_cell_angle_gamma   122.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIr2
_chemical_formula_sum   'Cd2 Ir4'
_cell_volume   103.88
_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
  Cd  Cd0  1  0.0  0.0  0.25  1.0
  Cd  Cd1  1  0.0  0.0  0.75  1.0
  Ir  Ir2  1  0.36  0.86  0.0  1.0
  Ir  Ir3  1  0.36  0.14  0.5  1.0
  Ir  Ir4  1  0.86  0.09  0.0  1.0
  Ir  Ir5  1  0.86  0.36  0.5  1.0

data_CdIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.99
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   76.66
_cell_angle_beta   61.3
_cell_angle_gamma   61.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIr2
_chemical_formula_sum   'Cd2 Ir4'
_cell_volume   103.88
_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
  Cd  Cd0  1  0.0  0.0  0.25  1.0
  Cd  Cd1  1  0.0  0.0  0.75  1.0
  Ir  Ir2  1  0.09  0.78  -0.0  1.0
  Ir  Ir3  1  0.14  0.22  0.5  1.0
  Ir  Ir4  1  0.36  0.5  0.5  1.0
  Ir  Ir5  1  0.86  0.5  0.0  1.0

Cd Cd Ir Ir Ir Ir
Ir2Cd crystallizes in the triclinic P1 space group. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 1-coordinate geometry to two equivalent Ir(4) and one Cd(2) atom. There is one shorter (2.59 Å) and one longer (2.61 Å) Ir(1)-Ir(4) bond length. The Ir(1)-Cd(2) bond length is 2.55 Å. In the second Ir site, Ir(2) is bonded in a distorted single-bond geometry to one Ir(4) and one Cd(1) atom. The Ir(2)-Ir(4) bond length is 2.21 Å. The Ir(2)-Cd(1) bond length is 1.65 Å. In the third Ir site, Ir(3) is bonded in a water-like geometry to one Ir(4), one Cd(1), and one Cd(2) atom. The Ir(3)-Ir(4) bond length is 2.65 Å. The Ir(3)-Cd(1) bond length is 1.61 Å. The Ir(3)-Cd(2) bond length is 1.72 Å. In the fourth Ir site, Ir(4) is bonded in a 7-coordinate geometry to one Ir(2), one Ir(3), two equivalent Ir(1), one Cd(1), and two equivalent Cd(2) atoms. The Ir(4)-Cd(1) bond length is 2.54 Å. There is one shorter (2.80 Å) and one longer (2.87 Å) Ir(4)-Cd(2) bond length. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted bent 150 degrees geometry to one Ir(2), one Ir(3), and one Ir(4) atom. In the second Cd site, Cd(2) is bonded in a 1-coordinate geometry to one Ir(1), one Ir(3), and two equivalent Ir(4) atoms.