data_NbV2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   7.82
_cell_angle_alpha   23.07
_cell_angle_beta   23.07
_cell_angle_gamma   23.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV2Se
_chemical_formula_sum   'Nb1 V2 Se1'
_cell_volume   64.43
_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  0.0  0.42  1.0
  V  V2  1  0.0  0.0  0.03  1.0
  V  V3  1  0.0  0.0  0.01  1.0
  Se  Se1  1  0.0  0.0  0.78  1.0

data_NbV2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   3.13
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   103.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbV2Se
_chemical_formula_sum   'Nb2 V4 Se2'
_cell_volume   128.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.58  1.0
  V  V1  2  0.0  0.0  0.97  1.0
  V  V2  2  0.0  0.0  0.99  1.0
  Se  Se3  2  0.0  0.0  0.22  1.0

Nb V V Se
Nb V V Se 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o - 2 3 o o - 
NbV2Se crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NbV2Se clusters. Nb(1) is bonded in a distorted single-bond geometry to one Se(1) atom. The Nb(1)-Se(1) bond length is 2.87 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one V(2) atom. The V(1)-V(2) bond length is 0.17 Å. In the second V site, V(2) is bonded in a linear geometry to one V(1) and one Se(1) atom. The V(2)-Se(1) bond length is 1.74 Å. Se(1) is bonded in a distorted single-bond geometry to one Nb(1) and one V(2) atom.