data_ZnCuRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   17.27
_cell_angle_beta   17.27
_cell_angle_gamma   17.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuRe2
_chemical_formula_sum   'Zn1 Cu1 Re2'
_cell_volume   57.0
_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
  Zn  Zn3  1  0.0  0.0  0.37  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.72  1.0
  Re  Re2  1  0.0  0.0  0.02  1.0

data_ZnCuRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   2.72
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   99.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnCuRe2
_chemical_formula_sum   'Zn2 Cu2 Re4'
_cell_volume   114.0
_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
  Zn  Zn0  2  0.0  0.0  0.63  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Re  Re2  2  0.0  0.0  0.28  1.0
  Re  Re3  2  0.0  0.0  0.98  1.0

Zn Cu Re Re
Zn Cu Re Re 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o - 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o + 
Re2CuZn crystallizes in the monoclinic Cm space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to six equivalent Re(1), one Cu(1), and one Zn(1) atom to form ReZnCuRe6 hexagonal bipyramids that share corners with six equivalent Re(1)ZnCuRe6 hexagonal bipyramids, edges with six equivalent Zn(1)Zn6Re2 hexagonal bipyramids, and edges with twelve equivalent Re(1)ZnCuRe6 hexagonal bipyramids. All Re(1)-Re(1) bond lengths are 2.72 Å. The Re(1)-Cu(1) bond length is 2.53 Å. The Re(1)-Zn(1) bond length is 3.19 Å. In the second Re site, Re(2) is bonded in a single-bond geometry to one Cu(1) and one Zn(1) atom. The Re(2)-Cu(1) bond length is 0.14 Å. The Re(2)-Zn(1) bond length is 3.19 Å. Cu(1) is bonded in a single-bond geometry to one Re(1) and one Re(2) atom. Zn(1) is bonded to one Re(1), one Re(2), and six equivalent Zn(1) atoms to form ZnZn6Re2 hexagonal bipyramids that share corners with six equivalent Zn(1)Zn6Re2 hexagonal bipyramids, edges with six equivalent Re(1)ZnCuRe6 hexagonal bipyramids, and edges with twelve equivalent Zn(1)Zn6Re2 hexagonal bipyramids. All Zn(1)-Zn(1) bond lengths are 2.72 Å.