data_NbVSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   147.81
_cell_angle_beta   134.81
_cell_angle_gamma   56.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVSe2
_chemical_formula_sum   'Nb1 V1 Se2'
_cell_volume   69.09
_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  0.19  0.68  1.0
  V  V3  1  0.0  0.0  0.73  1.0
  Se  Se1  1  0.0  0.0  0.88  1.0
  Se  Se2  1  0.58  0.0  0.76  1.0

data_NbVSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.37
_cell_length_c   5.69
_cell_angle_alpha   112.59
_cell_angle_beta   106.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVSe2
_chemical_formula_sum   'Nb1 V1 Se2'
_cell_volume   69.09
_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  0.81  0.49  0.49  1.0
  V  V1  1  0.0  0.73  0.73  1.0
  Se  Se2  1  0.0  0.76  0.18  1.0
  Se  Se3  1  0.0  0.88  0.88  1.0

Nb V Se Se
Nb V Se Se 0 1 o o o 1 2 o o o 2 3 - o o 
NbVSe2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 4-coordinate geometry to one V(1) and three equivalent Se(2) atoms. The Nb(1)-V(1) bond length is 1.30 Å. There are a spread of Nb(1)-Se(2) bond distances ranging from 2.64-3.18 Å. V(1) is bonded in a distorted single-bond geometry to one Nb(1) and one Se(1) atom. The V(1)-Se(1) bond length is 0.88 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one V(1) and one Se(2) atom. The Se(1)-Se(2) bond length is 1.97 Å. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one Se(1) atom.