data_Ta2NbAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NbAs
_chemical_formula_sum   'Ta2 Nb1 As1'
_cell_volume   71.82
_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
  Ta  Ta2  1  0.44  0.44  0.68  1.0
  Ta  Ta3  1  0.44  0.44  0.01  1.0
  Nb  Nb1  1  0.0  0.0  0.35  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ta2NbAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2NbAs
_chemical_formula_sum   'Ta4 Nb2 As2'
_cell_volume   143.63
_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
  Ta  Ta0  2  0.44  0.0  0.01  1.0
  Ta  Ta1  2  0.44  0.0  0.68  1.0
  Nb  Nb2  2  0.0  0.0  0.35  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Ta Ta Nb As
Ta2NbAs crystallizes in the monoclinic Cm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 13-coordinate geometry to one Ta(2), four equivalent Ta(1), four equivalent Nb(1), and four equivalent As(1) atoms. The Ta(1)-Ta(2) bond length is 2.88 Å. All Ta(1)-Ta(1) bond lengths are 2.87 Å. There are a spread of Ta(1)-Nb(1) bond distances ranging from 3.41-3.70 Å. There are a spread of Ta(1)-As(1) bond distances ranging from 3.30-3.60 Å. In the second Ta site, Ta(2) is bonded in a distorted square co-planar geometry to one Ta(1) and four equivalent As(1) atoms. There are a spread of Ta(2)-As(1) bond distances ranging from 1.78-2.29 Å. Nb(1) is bonded in a 1-coordinate geometry to four equivalent Ta(1) and one As(1) atom. The Nb(1)-As(1) bond length is 3.00 Å. As(1) is bonded in a 4-coordinate geometry to four equivalent Ta(1), four equivalent Ta(2), and one Nb(1) atom.