data_BaTaNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   119.17
_cell_angle_beta   119.17
_cell_angle_gamma   91.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaNb2
_chemical_formula_sum   'Ba1 Ta1 Nb2'
_cell_volume   87.08
_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
  Ba  Ba0  1  0.0  0.0  0.46  1.0
  Ta  Ta3  1  0.51  0.0  0.73  1.0
  Nb  Nb1  1  0.0  0.51  0.73  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0

data_BaTaNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   91.45
_cell_angle_beta   119.17
_cell_angle_gamma   119.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaNb2
_chemical_formula_sum   'Ba1 Ta1 Nb2'
_cell_volume   87.08
_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
  Ba  Ba0  1  0.46  0.46  0.46  1.0
  Ta  Ta1  1  0.73  0.22  0.73  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.73  0.73  0.22  1.0

Ba Ta Nb Nb
BaTaNb2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted see-saw-like geometry to one Ta(1), one Nb(1), and two equivalent Nb(2) atoms. The Ba(1)-Ta(1) bond length is 2.20 Å. The Ba(1)-Nb(1) bond length is 2.20 Å. There is one shorter (2.28 Å) and one longer (2.68 Å) Ba(1)-Nb(2) bond length. Ta(1) is bonded in a distorted linear geometry to one Ba(1) and one Nb(2) atom. The Ta(1)-Nb(2) bond length is 2.13 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 2.13 Å. In the second Nb site, Nb(2) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1), one Ta(1), and one Nb(1) atom.