The structure described by NbAs3 crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to four equivalent As(2) and eight equivalent As(1) atoms to form NbAs12 cuboctahedra that share corners with four equivalent Nb(1)As12 cuboctahedra, edges with eight equivalent Nb(1)As12 cuboctahedra, edges with sixteen equivalent As(1)Nb4As8 cuboctahedra, faces with four equivalent Nb(1)As12 cuboctahedra, and faces with eight equivalent As(1)Nb4As8 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to four equivalent Nb(1), four equivalent As(1), and four equivalent As(2) atoms to form distorted AsNb4As8 cuboctahedra that share corners with twelve equivalent As(1)Nb4As8 cuboctahedra, edges with eight equivalent Nb(1)As12 cuboctahedra, edges with eight equivalent As(1)Nb4As8 cuboctahedra, faces with four equivalent Nb(1)As12 cuboctahedra, and faces with ten equivalent As(1)Nb4As8 cuboctahedra. In the second As site, As(2) is bonded in a square co-planar geometry to four equivalent Nb(1) and eight equivalent As(1) atoms. is represented by the CIF file [CIF]
data_NbAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.365
_cell_length_b   5.365
_cell_length_c   5.365
_cell_angle_alpha   136.462
_cell_angle_beta   136.462
_cell_angle_gamma   63.267
_symmetry_Int_Tables_number   1
_cell_volume   72.327
_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  0.000  0.000  0.000  1.0
  As  As1  1  0.750  0.250  0.500  1.0
  As  As2  1  0.250  0.750  0.500  1.0
  As  As3  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by NbAs3 crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to four equivalent As(2) and eight equivalent As(1) atoms to form NbAs12 cuboctahedra that share corners with four equivalent Nb(1)As12 cuboctahedra, edges with eight equivalent Nb(1)As12 cuboctahedra, edges with sixteen equivalent As(1)Nb4As8 cuboctahedra, faces with four equivalent Nb(1)As12 cuboctahedra, and faces with eight equivalent As(1)Nb4As8 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to four equivalent Nb(1), four equivalent As(1), and four equivalent As(2) atoms to form distorted AsNb4As8 cuboctahedra that share corners with twelve equivalent As(1)Nb4As8 cuboctahedra, edges with eight equivalent Nb(1)As12 cuboctahedra, edges with eight equivalent As(1)Nb4As8 cuboctahedra, faces with four equivalent Nb(1)As12 cuboctahedra, and faces with ten equivalent As(1)Nb4As8 cuboctahedra. In the second As site, As(2) is bonded in a square co-planar geometry to four equivalent Nb(1) and eight equivalent As(1) atoms. is represented by the CIF file [CIF]
data_NbAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.365
_cell_length_b   5.365
_cell_length_c   5.365
_cell_angle_alpha   136.462
_cell_angle_beta   136.462
_cell_angle_gamma   63.267
_symmetry_Int_Tables_number   1
_cell_volume   72.327
_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  0.000  0.000  0.000  1.0
  As  As1  1  0.750  0.250  0.500  1.0
  As  As2  1  0.250  0.750  0.500  1.0
  As  As3  1  0.500  0.500  0.000  1.0
[/CIF]
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