data_NbAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   133.76
_cell_angle_beta   133.76
_cell_angle_gamma   67.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAsSe2
_chemical_formula_sum   'Nb1 As1 Se2'
_cell_volume   74.19
_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  Nb1  1  0.06  0.0  0.18  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.37  1.0
  Se  Se3  1  0.0  0.06  0.18  1.0

data_NbAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.25
_cell_angle_alpha   113.12
_cell_angle_beta   113.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAsSe2
_chemical_formula_sum   'Nb1 As1 Se2'
_cell_volume   74.19
_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  0.82  0.0  0.88  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.63  0.0  0.63  1.0
  Se  Se3  1  0.88  0.06  0.88  1.0

Nb As Se Se
NbAsSe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbAsSe2 cluster. Nb(1) is bonded in a single-bond geometry to one As(1), one Se(1), and one Se(2) atom. The Nb(1)-As(1) bond length is 0.77 Å. The Nb(1)-Se(1) bond length is 1.20 Å. The Nb(1)-Se(2) bond length is 0.36 Å. As(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Se(2) atom. The As(1)-Se(2) bond length is 0.77 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Nb(1) atom. In the second Se site, Se(2) is bonded in a single-bond geometry to one Nb(1) and one As(1) atom.