data_CuRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08
_cell_length_b   9.08
_cell_length_c   9.08
_cell_angle_alpha   17.2
_cell_angle_beta   17.2
_cell_angle_gamma   17.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Ir
_chemical_formula_sum   'Cu1 Re2 Ir1'
_cell_volume   57.21
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.0  0.12  1.0
  Re  Re3  1  0.0  0.0  0.72  1.0
  Ir  Ir1  1  0.0  0.0  0.42  1.0

data_CuRe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   2.72
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   99.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuRe2Ir
_chemical_formula_sum   'Cu2 Re4 Ir2'
_cell_volume   114.42
_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
  Cu  Cu0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.28  1.0
  Re  Re2  2  0.0  0.0  0.88  1.0
  Ir  Ir3  2  0.0  0.0  0.58  1.0

Cu Re Re Ir
Cu Re Re Ir 0 1 o o o 0 2 o o - 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
Re2IrCu crystallizes in the monoclinic Cm space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted single-bond geometry to one Ir(1) and one Cu(1) atom. The Re(1)-Ir(1) bond length is 2.74 Å. The Re(1)-Cu(1) bond length is 1.09 Å. In the second Re site, Re(2) is bonded in a 8-coordinate geometry to six equivalent Re(2), one Ir(1), and one Cu(1) atom. All Re(2)-Re(2) bond lengths are 2.72 Å. The Re(2)-Ir(1) bond length is 2.74 Å. The Re(2)-Cu(1) bond length is 2.50 Å. Ir(1) is bonded in a distorted linear geometry to one Re(1), one Re(2), and six equivalent Ir(1) atoms. All Ir(1)-Ir(1) bond lengths are 2.72 Å. Cu(1) is bonded in a single-bond geometry to one Re(1) and one Re(2) atom.