data_CuRe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   2.67
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Ru
_chemical_formula_sum   'Cu1 Re2 Ru1'
_cell_volume   57.85
_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  0.26  1.0
  Re  Re1  1  0.43  0.0  0.01  1.0
  Re  Re2  1  0.0  0.0  0.73  1.0
  Ru  Ru3  1  0.43  0.0  0.49  1.0

data_CuRe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   2.67
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Ru
_chemical_formula_sum   'Cu1 Re2 Ru1'
_cell_volume   57.85
_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  0.26  1.0
  Re  Re1  1  0.0  0.0  0.73  1.0
  Re  Re2  1  0.43  0.0  0.01  1.0
  Ru  Ru3  1  0.43  0.0  0.49  1.0

Cu Re Re Ru
Cu Re Re Ru 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o o 0 1 o o o 0 3 - o o 0 3 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o o - 1 2 + o - 2 2 + + o 2 2 o + o 2 2 + o o 2 3 - o o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o 
Re2RuCu crystallizes in the triclinic P1 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 10-coordinate geometry to two equivalent Re(2), six equivalent Re(1), and two equivalent Cu(1) atoms. There is one shorter (2.78 Å) and one longer (2.96 Å) Re(1)-Re(2) bond length. There are four shorter (2.67 Å) and two longer (2.86 Å) Re(1)-Re(1) bond lengths. There is one shorter (2.50 Å) and one longer (2.69 Å) Re(1)-Cu(1) bond length. In the second Re site, Re(2) is bonded in a 2-coordinate geometry to two equivalent Re(1) and two equivalent Ru(1) atoms. There is one shorter (2.46 Å) and one longer (2.66 Å) Re(2)-Ru(1) bond length. Ru(1) is bonded in a 4-coordinate geometry to two equivalent Re(2) and two equivalent Cu(1) atoms. There is one shorter (2.35 Å) and one longer (2.56 Å) Ru(1)-Cu(1) bond length. Cu(1) is bonded in a 2-coordinate geometry to two equivalent Re(1) and two equivalent Ru(1) atoms.