data_Nb3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Re
_chemical_formula_sum   'Nb6 Re2'
_cell_volume   139.09
_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  0.59  0.89  0.0  1.0
  Nb  Nb1  1  0.59  0.3  0.0  1.0
  Nb  Nb2  1  0.89  0.0  0.59  1.0
  Nb  Nb3  1  0.0  0.59  0.89  1.0
  Nb  Nb4  1  0.0  0.59  0.3  1.0
  Nb  Nb5  1  0.3  0.0  0.59  1.0
  Re  Re6  1  0.59  0.59  0.59  1.0
  Re  Re7  1  0.0  0.0  0.0  1.0

data_Nb3Re
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Nb3Re
_chemical_formula_sum   'Nb18 Re6'
_cell_volume   417.27
_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  9  0.04  0.67  0.96  1.0
  Nb  Nb1  9  0.06  0.23  0.83  1.0
  Re  Re2  3  0.0  0.0  0.0  1.0
  Re  Re3  3  0.0  0.0  0.59  1.0

Nb Nb Nb Nb Nb Nb Re Re
Nb Nb Nb Nb Nb Nb Re Re 0 5 o + - 0 3 + o - 0 6 o o - 0 2 o + - 0 7 + + o 0 1 o + o 1 7 + o o 1 3 + o - 1 6 o o - 2 6 o - o 2 4 + - o 2 3 + - o 2 7 + o + 2 5 + o o 3 6 - o o 3 7 o + + 3 4 o o + 4 6 - o o 4 7 o + o 5 7 o o + 5 6 o - o 
Nb3Re crystallizes in the trigonal R3 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to one Nb(2), one Re(1), and one Re(2) atom. The Nb(1)-Nb(2) bond length is 2.12 Å. The Nb(1)-Re(1) bond length is 2.62 Å. The Nb(1)-Re(2) bond length is 2.20 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one Nb(1), one Re(1), and one Re(2) atom. The Nb(2)-Re(1) bond length is 2.62 Å. The Nb(2)-Re(2) bond length is 2.62 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Nb(2) atoms. In the second Re site, Re(2) is bonded in a 3-coordinate geometry to three equivalent Nb(1) and three equivalent Nb(2) atoms.