data_Nb4Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   95.12
_cell_angle_beta   95.12
_cell_angle_gamma   145.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Re
_chemical_formula_sum   'Nb4 Re1'
_cell_volume   86.33
_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
  Nb  Nb0  1  0.15  0.28  0.62  1.0
  Nb  Nb1  1  0.5  0.37  0.0  1.0
  Nb  Nb2  1  0.72  0.15  0.62  1.0
  Nb  Nb3  1  0.93  0.5  0.0  1.0
  Re  Re4  1  0.0  0.0  0.0  1.0

data_Nb4Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   84.88
_cell_angle_beta   72.61
_cell_angle_gamma   72.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Re
_chemical_formula_sum   'Nb4 Re1'
_cell_volume   86.33
_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
  Nb  Nb0  1  0.15  0.57  0.38  1.0
  Nb  Nb1  1  0.28  0.87  0.38  1.0
  Nb  Nb2  1  0.37  0.13  0.0  1.0
  Nb  Nb3  1  0.5  0.43  -0.0  1.0
  Re  Re4  1  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Re
Nb Nb Nb Nb Re 0 2 - o o 1 4 o o o 1 4 + + o 1 3 o o o 2 3 o o + 
Nb4Re crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Nb(2), two equivalent Nb(3), and three equivalent Re(1) atoms. The Nb(1)-Nb(2) bond length is 2.37 Å. There is one shorter (1.82 Å) and one longer (2.81 Å) Nb(1)-Nb(3) bond length. There are a spread of Nb(1)-Re(1) bond distances ranging from 2.46-3.27 Å. In the second Nb site, Nb(2) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(4), and two equivalent Re(1) atoms. The Nb(2)-Nb(4) bond length is 1.82 Å. There is one shorter (1.56 Å) and one longer (1.94 Å) Nb(2)-Re(1) bond length. In the third Nb site, Nb(3) is bonded in a distorted water-like geometry to one Nb(4) and two equivalent Nb(1) atoms. The Nb(3)-Nb(4) bond length is 2.11 Å. In the fourth Nb site, Nb(4) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(3), and two equivalent Re(1) atoms. There is one shorter (2.42 Å) and one longer (3.01 Å) Nb(4)-Re(1) bond length. Re(1) is bonded in a 2-coordinate geometry to two equivalent Nb(2), two equivalent Nb(4), and three equivalent Nb(1) atoms.