data_ZrTa2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Nb
_chemical_formula_sum   'Zr1 Ta2 Nb1'
_cell_volume   77.59
_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
  Zr  Zr3  1  0.0  0.0  0.47  1.0
  Ta  Ta1  1  0.0  0.0  0.93  1.0
  Ta  Ta2  1  0.67  0.67  0.58  1.0
  Nb  Nb0  1  0.67  0.67  0.35  1.0

data_ZrTa2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTa2Nb
_chemical_formula_sum   'Zr2 Ta4 Nb2'
_cell_volume   155.18
_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
  Zr  Zr0  2  0.0  0.0  0.47  1.0
  Ta  Ta1  2  0.0  0.0  0.93  1.0
  Ta  Ta2  2  0.17  0.5  0.58  1.0
  Nb  Nb3  2  0.17  0.5  0.35  1.0

Zr Ta Ta Nb
ZrTa2Nb crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 2-coordinate geometry to one Ta(1), one Ta(2), and one Nb(1) atom. The Zr(1)-Ta(1) bond length is 3.17 Å. The Zr(1)-Ta(2) bond length is 1.72 Å. The Zr(1)-Nb(1) bond length is 1.76 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to one Zr(1), one Ta(2), four equivalent Ta(1), and one Nb(1) atom. The Ta(1)-Ta(2) bond length is 2.86 Å. All Ta(1)-Ta(1) bond lengths are 3.35 Å. The Ta(1)-Nb(1) bond length is 3.31 Å. In the second Ta site, Ta(2) is bonded in a 2-coordinate geometry to one Zr(1), one Ta(1), and one Nb(1) atom. The Ta(2)-Nb(1) bond length is 1.60 Å. Nb(1) is bonded in a 2-coordinate geometry to one Zr(1), one Ta(1), and one Ta(2) atom.