data_CuReNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReNi4
_chemical_formula_sum   'Cu1 Re1 Ni4'
_cell_volume   69.92
_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  Re5  1  0.9  0.9  0.9  1.0
  Ni  Ni1  1  0.09  0.09  0.45  1.0
  Ni  Ni2  1  0.09  0.45  0.09  1.0
  Ni  Ni3  1  0.45  0.09  0.09  1.0
  Ni  Ni4  1  0.45  0.45  0.45  1.0

data_CuReNi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuReNi4
_chemical_formula_sum   'Cu3 Re3 Ni12'
_cell_volume   209.75
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Re  Re1  3  0.0  0.0  0.1  1.0
  Ni  Ni2  9  0.09  0.54  0.46  1.0
  Ni  Ni3  3  0.0  0.0  0.55  1.0

Cu Re Ni Ni Ni Ni
ReNi4Cu crystallizes in the trigonal R3m space group. Re(1) is bonded in a distorted tetrahedral geometry to three equivalent Ni(1) and one Cu(1) atom. All Re(1)-Ni(1) bond lengths are 1.72 Å. The Re(1)-Cu(1) bond length is 1.08 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 12-coordinate geometry to nine equivalent Ni(1) and three equivalent Cu(1) atoms. There are six shorter (2.55 Å) and three longer (2.94 Å) Ni(2)-Ni(1) bond lengths. All Ni(2)-Cu(1) bond lengths are 2.99 Å. In the second Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Re(1), two equivalent Ni(1), and three equivalent Ni(2) atoms. Both Ni(1)-Ni(1) bond lengths are 1.69 Å. Cu(1) is bonded in a single-bond geometry to one Re(1) and three equivalent Ni(2) atoms.