data_Nb13V3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   89.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb13V3
_chemical_formula_sum   'Nb13 V3'
_cell_volume   275.62
_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  0.9  0.27  0.3  1.0
  Nb  Nb1  1  0.9  0.0  0.59  1.0
  Nb  Nb2  1  0.9  0.73  0.3  1.0
  Nb  Nb3  1  0.0  0.65  0.62  1.0
  Nb  Nb4  1  0.0  0.35  0.62  1.0
  Nb  Nb5  1  0.0  0.0  0.96  1.0
  Nb  Nb6  1  0.61  0.27  0.3  1.0
  Nb  Nb7  1  0.61  0.0  0.59  1.0
  Nb  Nb8  1  0.61  0.73  0.3  1.0
  Nb  Nb9  1  0.26  0.0  0.26  1.0
  Nb  Nb10  1  0.26  0.66  0.61  1.0
  Nb  Nb11  1  0.26  0.34  0.61  1.0
  Nb  Nb12  1  0.26  0.0  0.96  1.0
  V  V13  1  0.92  0.0  0.03  1.0
  V  V14  1  0.0  0.0  0.25  1.0
  V  V15  1  0.6  0.0  0.03  1.0

data_Nb13V3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Nb13V3
_chemical_formula_sum   'Nb13 V3'
_cell_volume   275.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.38  0.35  -0.0  1.0
  Nb  Nb1  2  0.39  0.34  0.74  1.0
  Nb  Nb2  2  0.7  0.27  0.1  1.0
  Nb  Nb3  2  0.7  0.27  0.39  1.0
  Nb  Nb4  1  0.04  0.0  0.74  1.0
  Nb  Nb5  1  0.04  0.0  0.0  1.0
  Nb  Nb6  1  0.41  0.0  0.1  1.0
  Nb  Nb7  1  0.41  0.0  0.39  1.0
  Nb  Nb8  1  0.74  0.0  0.74  1.0
  V  V9  1  0.75  0.0  0.0  1.0
  V  V10  1  0.97  0.0  0.08  1.0
  V  V11  1  0.97  0.0  0.4  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb V V V
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb V V V 0 6 o o o 0 14 + o o 0 4 + o o 0 1 o o o 1 2 o - o 1 7 o o o 1 3 + - o 1 14 + o o 1 5 + o o 1 4 + o o 2 8 o o o 2 3 + o o 2 14 + + o 3 4 o o o 3 10 o o o 4 11 o o o 5 13 - o + 5 12 o o o 5 14 o o + 5 15 - o + 6 15 o o o 8 15 o + o 9 14 o o o 9 12 o o - 9 15 o o o 12 15 o o + 13 14 + o o 13 15 o o o 
Nb13V3 crystallizes in the monoclinic Pm space group. There are nine inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to one Nb(2), one Nb(3), one Nb(5), and one V(2) atom. The Nb(1)-Nb(2) bond length is 2.56 Å. The Nb(1)-Nb(3) bond length is 2.24 Å. The Nb(1)-Nb(5) bond length is 1.88 Å. The Nb(1)-V(2) bond length is 1.88 Å. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one Nb(4), one Nb(6), two equivalent Nb(1), two equivalent Nb(3), and one V(2) atom. The Nb(2)-Nb(4) bond length is 2.49 Å. The Nb(2)-Nb(6) bond length is 1.88 Å. Both Nb(2)-Nb(3) bond lengths are 2.37 Å. The Nb(2)-V(2) bond length is 2.34 Å. In the third Nb site, Nb(3) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), and one Nb(8) atom. The Nb(3)-Nb(3) bond length is 1.96 Å. The Nb(3)-Nb(8) bond length is 1.68 Å. In the fourth Nb site, Nb(4) is bonded in a distorted single-bond geometry to one Nb(2), one Nb(9), and one V(1) atom. The Nb(4)-Nb(9) bond length is 1.68 Å. The Nb(4)-V(1) bond length is 0.68 Å. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(5), one Nb(6), one Nb(7), one Nb(8), and one V(3) atom. The Nb(5)-Nb(5) bond length is 3.05 Å. The Nb(5)-Nb(6) bond length is 2.56 Å. The Nb(5)-Nb(7) bond length is 2.90 Å. The Nb(5)-Nb(8) bond length is 3.10 Å. The Nb(5)-V(3) bond length is 2.49 Å. In the sixth Nb site, Nb(6) is bonded in a 1-coordinate geometry to one Nb(2), two equivalent Nb(5), and one V(3) atom. The Nb(6)-V(3) bond length is 2.83 Å. In the seventh Nb site, Nb(7) is bonded in a 1-coordinate geometry to one Nb(9), two equivalent Nb(5), one V(2), and one V(3) atom. The Nb(7)-Nb(9) bond length is 1.94 Å. The Nb(7)-V(2) bond length is 1.68 Å. The Nb(7)-V(3) bond length is 2.69 Å. In the eighth Nb site, Nb(8) is bonded in a 2-coordinate geometry to one Nb(3), one Nb(5), and one Nb(8) atom. The Nb(8)-Nb(8) bond length is 2.07 Å. In the ninth Nb site, Nb(9) is bonded in a distorted T-shaped geometry to one Nb(4), one Nb(7), and one V(3) atom. The Nb(9)-V(3) bond length is 2.25 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Nb(4), one V(2), and one V(3) atom. The V(1)-V(2) bond length is 1.53 Å. The V(1)-V(3) bond length is 2.09 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(7), two equivalent Nb(1), and one V(1) atom. In the third V site, V(3) is bonded in a 6-coordinate geometry to one Nb(6), one Nb(7), one Nb(9), two equivalent Nb(5), and one V(1) atom.