data_NbAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   140.4
_cell_angle_beta   128.32
_cell_angle_gamma   67.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs3
_chemical_formula_sum   'Nb1 As3'
_cell_volume   69.88
_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  Nb3  1  0.0  0.0  0.35  1.0
  As  As0  1  0.77  0.0  1.0  1.0
  As  As1  1  0.0  0.27  0.35  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_NbAs3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.55
_cell_length_c   5.22
_cell_angle_alpha   115.84
_cell_angle_beta   109.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs3
_chemical_formula_sum   'Nb1 As3'
_cell_volume   69.88
_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  0.65  0.65  0.65  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.65  0.92  0.92  1.0
  As  As3  1  0.77  0.0  0.77  1.0

Nb As As As
Nb As As As 0 2 o o o 0 1 - o - 1 3 + o + 1 2 + o + 2 3 o o o 
NbAs3 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 2-coordinate geometry to one As(2), two equivalent As(1), and two equivalent As(3) atoms. The Nb(1)-As(2) bond length is 1.41 Å. There is one shorter (1.45 Å) and one longer (3.26 Å) Nb(1)-As(1) bond length. There is one shorter (1.82 Å) and one longer (3.40 Å) Nb(1)-As(3) bond length. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 4-coordinate geometry to two equivalent Nb(1), one As(2), and one As(3) atom. The As(1)-As(2) bond length is 1.20 Å. The As(1)-As(3) bond length is 1.20 Å. In the second As site, As(2) is bonded in a 1-coordinate geometry to one Nb(1), one As(1), and two equivalent As(3) atoms. There is one shorter (1.17 Å) and one longer (2.46 Å) As(2)-As(3) bond length. In the third As site, As(3) is bonded in a 5-coordinate geometry to two equivalent Nb(1), one As(1), and two equivalent As(2) atoms.