data_Nb2AlRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   9.18
_cell_angle_alpha   18.52
_cell_angle_beta   18.52
_cell_angle_gamma   18.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlRe
_chemical_formula_sum   'Nb2 Al1 Re1'
_cell_volume   68.25
_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  Nb1  1  0.0  0.0  0.68  1.0
  Nb  Nb2  1  0.0  0.0  0.38  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.53  1.0

data_Nb2AlRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   2.96
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2AlRe
_chemical_formula_sum   'Nb4 Al2 Re2'
_cell_volume   136.5
_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
  Nb  Nb0  2  0.0  0.0  0.32  1.0
  Nb  Nb1  2  0.0  0.0  0.62  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Re  Re3  2  0.0  0.0  0.47  1.0

Nb Nb Al Re
Nb Nb Al Re 0 3 o o o 0 2 o o + 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 
Nb2ReAl crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Re(1) and one Al(1) atom. The Nb(1)-Re(1) bond length is 1.37 Å. The Nb(1)-Al(1) bond length is 2.91 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Re(1) and one Al(1) atom. The Nb(2)-Re(1) bond length is 1.37 Å. The Nb(2)-Al(1) bond length is 3.53 Å. Re(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one Nb(1); one Nb(2); and six Al(1,1) atoms to form a mixture of distorted corner and edge-sharing AlNb2Al6 hexagonal bipyramids. All Al(1)-Al(1,1) bond lengths are 2.96 Å. In the second Al site, Al(1) is bonded to one Nb(1); one Nb(2); and six Al(1,1) atoms to form a mixture of distorted corner and edge-sharing AlNb2Al6 hexagonal bipyramids. The Al(1)-Nb(1) bond length is 2.91 Å. The Al(1)-Nb(2) bond length is 3.53 Å. Both Al(1)-Al(1) bond lengths are 2.96 Å.