data_CoCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   17.84
_cell_angle_beta   17.84
_cell_angle_gamma   17.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCuIr2
_chemical_formula_sum   'Co1 Cu1 Ir2'
_cell_volume   53.02
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.77  1.0
  Ir  Ir2  1  0.0  0.0  0.44  1.0
  Ir  Ir3  1  0.0  0.0  0.09  1.0

data_CoCuIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   2.68
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   100.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoCuIr2
_chemical_formula_sum   'Co2 Cu2 Ir4'
_cell_volume   106.03
_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
  Co  Co0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  -0.0  0.0  0.23  1.0
  Ir  Ir2  2  -0.0  0.0  0.91  1.0
  Ir  Ir3  2  0.0  0.0  0.56  1.0

Co Cu Ir Ir
Co Cu Ir Ir 0 3 o o o 0 1 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o + 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
Ir2CoCu crystallizes in the monoclinic Cm space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one Ir(2), six equivalent Ir(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing IrCuIr7 hexagonal bipyramids. The Ir(1)-Ir(2) bond length is 3.00 Å. All Ir(1)-Ir(1) bond lengths are 2.68 Å. The Ir(1)-Cu(1) bond length is 2.82 Å. In the second Ir site, Ir(2) is bonded in a single-bond geometry to one Ir(1) and one Co(1) atom. The Ir(2)-Co(1) bond length is 0.80 Å. Co(1) is bonded in a single-bond geometry to one Ir(2) and one Cu(1) atom. The Co(1)-Cu(1) bond length is 2.02 Å. Cu(1) is bonded in a 2-coordinate geometry to one Ir(1) and one Co(1) atom.