data_TaNb2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.09
_cell_length_b   10.09
_cell_length_c   10.09
_cell_angle_alpha   16.4
_cell_angle_beta   16.4
_cell_angle_gamma   16.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Zn
_chemical_formula_sum   'Ta1 Nb2 Zn1'
_cell_volume   71.44
_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  0.0  0.0  0.93  1.0
  Nb  Nb0  1  0.0  0.0  0.57  1.0
  Nb  Nb1  1  0.0  0.0  0.29  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_TaNb2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   2.88
_cell_length_c   10.09
_cell_angle_alpha   90.0
_cell_angle_beta   99.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaNb2Zn
_chemical_formula_sum   'Ta2 Nb4 Zn2'
_cell_volume   142.88
_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  -0.0  0.0  0.07  1.0
  Nb  Nb1  2  -0.0  0.0  0.43  1.0
  Nb  Nb2  2  -0.0  0.0  0.71  1.0
  Zn  Zn3  2  -0.0  0.0  0.0  1.0

Ta Nb Nb Zn
TaNb2Zn crystallizes in the monoclinic Cm space group. Ta(1) is bonded in a single-bond geometry to one Nb(1) and one Zn(1) atom. The Ta(1)-Nb(1) bond length is 3.61 Å. The Ta(1)-Zn(1) bond length is 0.71 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Ta(1), one Nb(2), and six equivalent Nb(1) atoms to form NbTaNb7 hexagonal bipyramids that share corners with six equivalent Nb(1)TaNb7 hexagonal bipyramids, edges with six equivalent Nb(2)Nb7Zn hexagonal bipyramids, and edges with twelve equivalent Nb(1)TaNb7 hexagonal bipyramids. The Nb(1)-Nb(2) bond length is 2.87 Å. All Nb(1)-Nb(1) bond lengths are 2.88 Å. In the second Nb site, Nb(2) is bonded to one Nb(1), six equivalent Nb(2), and one Zn(1) atom to form distorted NbNb7Zn hexagonal bipyramids that share corners with six equivalent Nb(2)Nb7Zn hexagonal bipyramids, edges with six equivalent Nb(1)TaNb7 hexagonal bipyramids, and edges with twelve equivalent Nb(2)Nb7Zn hexagonal bipyramids. All Nb(2)-Nb(2) bond lengths are 2.88 Å. The Nb(2)-Zn(1) bond length is 2.90 Å. Zn(1) is bonded in a single-bond geometry to one Ta(1) and one Nb(2) atom.