data_Nb5V3S20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.7
_cell_length_b   9.7
_cell_length_c   10.4
_cell_angle_alpha   116.1
_cell_angle_beta   116.1
_cell_angle_gamma   40.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5V3S20
_chemical_formula_sum   'Nb5 V3 S20'
_cell_volume   563.48
_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  0.95  0.29  0.24  1.0
  Nb  Nb1  1  0.95  0.71  0.24  1.0
  Nb  Nb2  1  0.78  0.0  0.91  1.0
  Nb  Nb3  1  0.88  0.0  0.9  1.0
  Nb  Nb4  1  0.52  0.0  0.78  1.0
  V  V5  1  0.44  0.0  0.7  1.0
  V  V6  1  0.37  0.56  0.51  1.0
  V  V7  1  0.37  0.44  0.51  1.0
  S  S8  1  0.44  0.0  0.18  1.0
  S  S9  1  0.37  0.0  0.2  1.0
  S  S10  1  0.37  0.69  0.97  1.0
  S  S11  1  0.37  0.31  0.97  1.0
  S  S12  1  0.09  0.35  0.18  1.0
  S  S13  1  0.09  0.65  0.18  1.0
  S  S14  1  0.68  0.0  0.02  1.0
  S  S15  1  0.86  0.0  0.09  1.0
  S  S16  1  0.22  0.0  0.24  1.0
  S  S17  1  0.34  0.0  0.25  1.0
  S  S18  1  0.51  0.31  0.92  1.0
  S  S19  1  0.51  0.69  0.92  1.0
  S  S20  1  1.0  0.32  0.94  1.0
  S  S21  1  1.0  0.68  0.94  1.0
  S  S22  1  0.75  0.0  0.23  1.0
  S  S23  1  0.82  0.0  0.19  1.0
  S  S24  1  0.74  0.28  0.72  1.0
  S  S25  1  0.74  0.72  0.72  1.0
  S  S26  1  0.91  0.0  0.47  1.0
  S  S27  1  0.15  0.0  0.41  1.0

data_Nb5V3S20
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.75
_cell_length_b   9.7
_cell_length_c   10.4
_cell_angle_alpha   116.1
_cell_angle_beta   90.0
_cell_angle_gamma   110.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5V3S20
_chemical_formula_sum   'Nb5 V3 S20'
_cell_volume   563.48
_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  0.0  0.12  0.1  1.0
  Nb  Nb1  1  0.0  0.22  0.09  1.0
  Nb  Nb2  1  0.0  0.48  0.22  1.0
  Nb  Nb3  1  0.29  0.34  0.76  1.0
  Nb  Nb4  1  0.71  0.76  0.76  1.0
  V  V5  1  0.0  0.56  0.3  1.0
  V  V6  1  0.44  0.07  0.49  1.0
  V  V7  1  0.56  0.19  0.49  1.0
  S  S8  1  0.0  0.09  0.53  1.0
  S  S9  1  0.0  0.14  0.91  1.0
  S  S10  1  0.0  0.18  0.81  1.0
  S  S11  1  0.0  0.25  0.77  1.0
  S  S12  1  0.0  0.32  0.98  1.0
  S  S13  1  0.0  0.56  0.82  1.0
  S  S14  1  0.0  0.63  0.8  1.0
  S  S15  1  0.0  0.66  0.75  1.0
  S  S16  1  0.0  0.78  0.76  1.0
  S  S17  1  0.0  0.85  0.59  1.0
  S  S18  1  0.28  0.54  0.28  1.0
  S  S19  1  0.31  0.8  0.08  1.0
  S  S20  1  0.31  0.95  0.03  1.0
  S  S21  1  0.32  0.32  0.06  1.0
  S  S22  1  0.35  0.26  0.82  1.0
  S  S23  1  0.65  0.56  0.82  1.0
  S  S24  1  0.68  0.69  0.06  1.0
  S  S25  1  0.69  0.32  0.03  1.0
  S  S26  1  0.69  0.18  0.08  1.0
  S  S27  1  0.72  0.99  0.28  1.0

Nb Nb Nb Nb Nb V V V S S S S S S S S S S S S S S S S S S S S
Nb5V3S20 crystallizes in the triclinic P1 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted L-shaped geometry to one S(20), one S(5), and one S(9) atom. The Nb(1)-S(20) bond length is 2.81 Å. The Nb(1)-S(5) bond length is 2.13 Å. The Nb(1)-S(9) bond length is 1.90 Å. In the second Nb site, Nb(2) is bonded in a 1-coordinate geometry to one S(15), one S(19), one S(5), and one S(6) atom. The Nb(2)-S(15) bond length is 1.90 Å. The Nb(2)-S(19) bond length is 2.69 Å. The Nb(2)-S(5) bond length is 2.46 Å. The Nb(2)-S(6) bond length is 1.31 Å. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to one Nb(4), one S(11), one S(14), one S(7), and one S(8) atom. The Nb(3)-Nb(4) bond length is 1.03 Å. The Nb(3)-S(11) bond length is 1.98 Å. The Nb(3)-S(14) bond length is 2.09 Å. The Nb(3)-S(7) bond length is 1.81 Å. The Nb(3)-S(8) bond length is 1.70 Å. In the fourth Nb site, Nb(4) is bonded in a distorted single-bond geometry to one Nb(3), one S(17), and one S(3) atom. The Nb(4)-S(17) bond length is 3.04 Å. The Nb(4)-S(3) bond length is 3.01 Å. In the fifth Nb site, Nb(5) is bonded in a 4-coordinate geometry to one V(1), one S(18), one S(4), and one S(7) atom. The Nb(5)-V(1) bond length is 0.88 Å. The Nb(5)-S(18) bond length is 1.77 Å. The Nb(5)-S(4) bond length is 2.39 Å. The Nb(5)-S(7) bond length is 2.24 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(5), one S(18), and one S(20) atom. The V(1)-S(18) bond length is 1.97 Å. The V(1)-S(20) bond length is 3.10 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one V(3), one S(17), one S(19), and one S(6) atom. The V(2)-V(3) bond length is 1.22 Å. The V(2)-S(17) bond length is 2.96 Å. The V(2)-S(19) bond length is 3.03 Å. The V(2)-S(6) bond length is 3.23 Å. In the third V site, V(3) is bonded in an L-shaped geometry to one V(2) and one S(17) atom. The V(3)-S(17) bond length is 2.78 Å. There are twenty inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one S(2) atom. The S(1)-S(2) bond length is 0.77 Å. In the second S site, S(2) is bonded in a bent 150 degrees geometry to one S(1) and one S(10) atom. The S(2)-S(10) bond length is 0.75 Å. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Nb(4), one S(11), and one S(12) atom. The S(3)-S(11) bond length is 2.60 Å. The S(3)-S(12) bond length is 1.78 Å. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Nb(5), one S(11), one S(14), and one S(7) atom. The S(4)-S(11) bond length is 1.72 Å. The S(4)-S(14) bond length is 2.52 Å. The S(4)-S(7) bond length is 2.17 Å. In the fifth S site, S(5) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(2), and one S(13) atom. The S(5)-S(13) bond length is 2.23 Å. In the sixth S site, S(6) is bonded in a single-bond geometry to one Nb(2) and one V(2) atom. In the seventh S site, S(7) is bonded in a 1-coordinate geometry to one Nb(3), one Nb(5), and one S(4) atom. In the eighth S site, S(8) is bonded in a 1-coordinate geometry to one Nb(3) and one S(16) atom. The S(8)-S(16) bond length is 1.18 Å. In the ninth S site, S(9) is bonded in a 2-coordinate geometry to one Nb(1), one S(10), and one S(20) atom. The S(9)-S(10) bond length is 1.15 Å. The S(9)-S(20) bond length is 2.09 Å. In the tenth S site, S(10) is bonded in a distorted bent 150 degrees geometry to one S(2) and one S(9) atom. In the eleventh S site, S(11) is bonded in a distorted single-bond geometry to one Nb(3), one S(3), and one S(4) atom. In the twelfth S site, S(12) is bonded in a single-bond geometry to one S(3) atom. In the thirteenth S site, S(13) is bonded in a 2-coordinate geometry to one S(17) and one S(5) atom. The S(13)-S(17) bond length is 2.71 Å. In the fourteenth S site, S(14) is bonded in a distorted single-bond geometry to one Nb(3) and one S(4) atom. In the fifteenth S site, S(15) is bonded in a water-like geometry to one Nb(2), one S(16), and one S(19) atom. The S(15)-S(16) bond length is 0.90 Å. The S(15)-S(19) bond length is 2.34 Å. In the sixteenth S site, S(16) is bonded in a distorted bent 150 degrees geometry to one S(15) and one S(8) atom. In the seventeenth S site, S(17) is bonded in a 5-coordinate geometry to one Nb(4), one V(2), one V(3), one S(13), and one S(19) atom. The S(17)-S(19) bond length is 2.74 Å. In the eighteenth S site, S(18) is bonded in a distorted single-bond geometry to one Nb(5) and one V(1) atom. In the nineteenth S site, S(19) is bonded in a 5-coordinate geometry to one Nb(2), one V(2), one S(15), one S(17), and one S(20) atom. The S(19)-S(20) bond length is 2.66 Å. In the twentieth S site, S(20) is bonded in a 4-coordinate geometry to one Nb(1), one V(1), one S(19), and one S(9) atom.