data_YTa2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.88
_cell_angle_alpha   91.35
_cell_angle_beta   91.35
_cell_angle_gamma   32.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Nb
_chemical_formula_sum   'Y1 Ta2 Nb1'
_cell_volume   83.48
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.35  0.0  0.64  1.0
  Ta  Ta2  1  0.34  0.0  0.23  1.0
  Nb  Nb0  1  0.84  0.0  0.94  1.0

data_YTa2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.12
_cell_length_c   5.88
_cell_angle_alpha   91.35
_cell_angle_beta   90.0
_cell_angle_gamma   106.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Nb
_chemical_formula_sum   'Y1 Ta2 Nb1'
_cell_volume   83.48
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.65  0.36  1.0
  Ta  Ta2  1  0.0  0.66  0.77  1.0
  Nb  Nb3  1  0.0  0.16  0.06  1.0

Y Ta Ta Nb
YTa2Nb crystallizes in the triclinic P1 space group. Y(1) is bonded in a distorted single-bond geometry to one Ta(1), one Ta(2), and one Nb(1) atom. The Y(1)-Ta(1) bond length is 2.77 Å. The Y(1)-Ta(2) bond length is 2.18 Å. The Y(1)-Nb(1) bond length is 0.88 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to one Y(1), one Ta(2), two equivalent Ta(1), and one Nb(1) atom. The Ta(1)-Ta(2) bond length is 2.41 Å. Both Ta(1)-Ta(1) bond lengths are 2.89 Å. The Ta(1)-Nb(1) bond length is 3.04 Å. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one Y(1) and one Ta(1) atom. Nb(1) is bonded in a single-bond geometry to one Y(1) and one Ta(1) atom.