data_NbAsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAsSe
_chemical_formula_sum   'Nb1 As1 Se1'
_cell_volume   55.65
_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  0.0  0.58  0.61  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.23  0.29  0.61  1.0

data_NbAsSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAsSe
_chemical_formula_sum   'Nb1 As1 Se1'
_cell_volume   55.65
_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  0.61  -0.0  0.58  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.61  0.23  0.29  1.0

Nb As Se
Nb As Se 0 1 o + + 0 2 o o o 1 2 o o - 
NbAsSe crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 2-coordinate geometry to two equivalent As(1) and two equivalent Se(1) atoms. There is one shorter (2.26 Å) and one longer (2.74 Å) Nb(1)-As(1) bond length. There is one shorter (2.01 Å) and one longer (3.00 Å) Nb(1)-Se(1) bond length. As(1) is bonded in a 4-coordinate geometry to two equivalent Nb(1) and two equivalent Se(1) atoms. There is one shorter (1.72 Å) and one longer (2.30 Å) As(1)-Se(1) bond length. Se(1) is bonded in a 4-coordinate geometry to two equivalent Nb(1) and two equivalent As(1) atoms.