data_Nb5W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5W
_chemical_formula_sum   'Nb5 W1'
_cell_volume   109.99
_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  0.85  0.75  0.75  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.75  0.85  0.75  1.0
  Nb  Nb3  1  0.75  0.75  0.85  1.0
  Nb  Nb4  1  0.85  0.85  0.85  1.0
  W  W5  1  0.7  0.7  0.7  1.0

data_Nb5W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   13.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb5W
_chemical_formula_sum   'Nb15 W3'
_cell_volume   329.96
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  0.03  0.97  0.21  1.0
  Nb  Nb1  3  0.0  0.0  0.0  1.0
  Nb  Nb2  3  0.0  0.0  0.15  1.0
  W  W3  3  0.0  0.0  0.3  1.0

Nb Nb Nb Nb Nb W
Nb Nb Nb Nb Nb W 0 3 o o o 0 2 o o o 0 4 o o o 0 5 o o o 1 4 - - - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
Nb5W crystallizes in the trigonal R3m space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to one Nb(3), two equivalent Nb(1), and one W(1) atom. The Nb(1)-Nb(3) bond length is 0.93 Å. Both Nb(1)-Nb(1) bond lengths are 0.54 Å. The Nb(1)-W(1) bond length is 1.12 Å. In the second Nb site, Nb(2) is bonded to one Nb(3) and three equivalent W(1) atoms to form distorted corner-sharing NbNbW3 trigonal pyramids. The Nb(2)-Nb(3) bond length is 1.94 Å. All Nb(2)-W(1) bond lengths are 3.14 Å. In the third Nb site, Nb(3) is bonded in a 4-coordinate geometry to one Nb(2) and three equivalent Nb(1) atoms. W(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) and three equivalent Nb(2) atoms.