data_NbRe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe3
_chemical_formula_sum   'Nb2 Re6'
_cell_volume   128.46
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.52  0.52  0.52  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.52  0.78  0.0  1.0
  Re  Re3  1  0.52  0.26  0.0  1.0
  Re  Re4  1  0.78  0.0  0.52  1.0
  Re  Re5  1  0.0  0.52  0.78  1.0
  Re  Re6  1  0.0  0.52  0.26  1.0
  Re  Re7  1  0.26  0.0  0.52  1.0

data_NbRe3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   NbRe3
_chemical_formula_sum   'Nb6 Re18'
_cell_volume   385.38
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.52  1.0
  Re  Re2  9  -0.0  0.74  0.26  1.0
  Re  Re3  9  0.02  0.25  0.77  1.0

Nb Nb Re Re Re Re Re Re
Nb Nb Re Re Re Re Re Re 0 7 o o o 0 7 o + o 0 6 o o o 0 6 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 o o + 0 4 o o o 0 4 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 o - o 1 4 - o - 1 4 - o o 1 3 - o o 1 3 o o o 1 5 o - - 1 5 o o - 1 6 o - o 1 6 o o o 1 7 o o - 1 7 o o o 2 5 o o - 2 5 + o - 2 6 o o o 2 6 + o o 2 7 o + - 2 7 o + o 2 3 o o o 2 3 o + o 2 4 o + - 2 4 o + o 3 7 o o - 3 7 o o o 3 5 o o - 3 5 + o - 3 6 o o o 3 6 + o o 3 4 o o - 3 4 o o o 4 7 o o o 4 7 + o o 4 6 + - o 4 6 + o o 4 5 + - o 4 5 + o o 5 7 o o o 5 7 o + o 5 6 o o o 5 6 o o + 6 7 o o o 6 7 o + o 
NbRe3 is beta Uranium-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six Re(1,1,1,1,1) and six Re(2,2,2,2) atoms to form a mixture of face and edge-sharing NbRe12 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.95 Å) Nb(1)-Re(1,1,1,1,1) bond lengths. There are three shorter (2.75 Å) and three longer (2.95 Å) Nb(1)-Re(2,2,2,2) bond lengths. In the second Nb site, Nb(2) is bonded to six Re(1,1,1,1) and six Re(2,2,2) atoms to form a mixture of face and edge-sharing NbRe12 cuboctahedra. There are three shorter (2.64 Å) and three longer (2.85 Å) Nb(2)-Re(1,1,1,1) bond lengths. There are three shorter (2.75 Å) and three longer (2.95 Å) Nb(2)-Re(2,2,2) bond lengths. There are twelve inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1); two equivalent Nb(2); and two Re(2,2) atoms. There is one shorter (2.64 Å) and one longer (2.85 Å) Re(1)-Nb(2) bond length. There is one shorter (2.41 Å) and one longer (2.64 Å) Re(1)-Re(2,2) bond length. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to two equivalent Nb(1); two equivalent Nb(2); and two Re(1,1) atoms. The Re(2)-Re(1) bond length is 2.41 Å. In the third Re site, Re(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1); two equivalent Nb(2); and two Re(2,2) atoms. There is one shorter (2.64 Å) and one longer (2.85 Å) Re(1)-Nb(2) bond length. There is one shorter (2.41 Å) and one longer (2.64 Å) Re(1)-Re(2,2) bond length. In the fourth Re site, Re(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), and two equivalent Re(2) atoms. There is one shorter (2.64 Å) and one longer (2.85 Å) Re(1)-Nb(2) bond length. There is one shorter (2.41 Å) and one longer (2.64 Å) Re(1)-Re(2) bond length. In the fifth Re site, Re(2) is bonded in a 6-coordinate geometry to two equivalent Nb(1); two equivalent Nb(2); and two Re(1,1) atoms. The Re(2)-Re(1) bond length is 2.41 Å. In the sixth Re site, Re(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1); two equivalent Nb(2); and two Re(2,2) atoms. There is one shorter (2.41 Å) and one longer (2.64 Å) Re(1)-Re(2,2) bond length. In the seventh Re site, Re(2) is bonded in a 6-coordinate geometry to two equivalent Nb(1); two equivalent Nb(2); and two Re(1,1) atoms. There is one shorter (2.75 Å) and one longer (2.95 Å) Re(2)-Nb(2) bond length. In the eighth Re site, Re(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), and two equivalent Re(2) atoms. In the ninth Re site, Re(2) is bonded in a 6-coordinate geometry to two equivalent Nb(1); two equivalent Nb(2); and two Re(1,1) atoms. There is one shorter (2.75 Å) and one longer (2.95 Å) Re(2)-Nb(2) bond length. The Re(2)-Re(1) bond length is 2.64 Å. In the tenth Re site, Re(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1); two equivalent Nb(2); and two Re(2,2) atoms. There is one shorter (2.75 Å) and one longer (2.95 Å) Re(1)-Nb(1) bond length. The Re(1)-Re(2) bond length is 2.64 Å. In the eleventh Re site, Re(2) is bonded in a 6-coordinate geometry to two equivalent Nb(1); two equivalent Nb(2); and two Re(1,1) atoms. There is one shorter (2.75 Å) and one longer (2.95 Å) Re(2)-Nb(1) bond length. In the twelfth Re site, Re(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), and two equivalent Re(2) atoms. There is one shorter (2.75 Å) and one longer (2.95 Å) Re(1)-Nb(1) bond length. There is one shorter (2.41 Å) and one longer (2.64 Å) Re(1)-Re(2) bond length.