data_NbW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbW
_chemical_formula_sum   'Nb4 W4'
_cell_volume   147.29
_cell_formula_units_Z   4
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  0.32  0.34  0.57  1.0
  Nb  Nb1  1  0.0  0.67  0.54  1.0
  Nb  Nb2  1  0.0  0.67  0.36  1.0
  Nb  Nb3  1  0.32  0.34  0.39  1.0
  W  W4  1  0.0  0.0  0.98  1.0
  W  W5  1  0.0  0.0  0.95  1.0
  W  W6  1  0.32  0.34  0.95  1.0
  W  W7  1  0.0  0.67  0.98  1.0

data_NbW
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbW
_chemical_formula_sum   'Nb4 W4'
_cell_volume   147.29
_cell_formula_units_Z   4
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  -0.0  0.67  0.36  1.0
  Nb  Nb1  1  -0.0  0.67  0.54  1.0
  Nb  Nb2  1  0.32  0.34  0.39  1.0
  Nb  Nb3  1  0.32  0.34  0.57  1.0
  W  W4  1  -0.0  0.67  0.98  1.0
  W  W5  1  0.0  0.0  0.95  1.0
  W  W6  1  0.0  0.0  0.98  1.0
  W  W7  1  0.32  0.34  0.95  1.0

Nb Nb Nb Nb W W W W
Nb Nb Nb Nb W W W W 0 3 o o o 1 2 o o o 4 5 o o o 4 6 o o o 4 7 o - o 5 6 o o o 5 7 o - o 
NbW crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1,3) is bonded in a 2-coordinate geometry to one Nb(2,4) and one W(3) atom. The Nb(1,3)-Nb(2,4) bond length is 1.45 Å. The Nb(1,3)-W(3) bond length is 2.97 Å. In the second Nb site, Nb(2,4) is bonded in a distorted single-bond geometry to one Nb(1,3) and one W(4) atom. The Nb(2,4)-W(4) bond length is 3.51 Å. There are four inequivalent W sites. In the first W site, W(1) is bonded in a single-bond geometry to one W(2), one W(3), and one W(4) atom. The W(1)-W(2) bond length is 0.27 Å. The W(1)-W(3) bond length is 1.54 Å. The W(1)-W(4) bond length is 1.51 Å. In the second W site, W(2) is bonded in a single-bond geometry to one W(1), one W(3), and one W(4) atom. The W(2)-W(3) bond length is 1.51 Å. The W(2)-W(4) bond length is 1.54 Å. In the third W site, W(3) is bonded in a 6-coordinate geometry to one Nb(1,3); one Nb(2,4); one W(1); one W(2); and two equivalent W(4) atoms. The W(3)-Nb(2,4) bond length is 3.51 Å. There is one shorter (2.63 Å) and one longer (2.76 Å) W(3)-W(4) bond length. In the fourth W site, W(4) is bonded in a 6-coordinate geometry to one Nb(1,3); one Nb(2,4); one W(1); one W(2); and two equivalent W(3) atoms. The W(4)-Nb(1,3) bond length is 2.97 Å.