data_Nb2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   17.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Zn
_chemical_formula_sum   'Nb16 Zn8'
_cell_volume   440.61
_cell_formula_units_Z   8
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
  Nb  Nb0  1  0.71  0.56  0.15  1.0
  Nb  Nb1  1  0.0  0.12  0.22  1.0
  Nb  Nb2  1  0.0  0.12  0.83  1.0
  Nb  Nb3  1  0.71  0.56  0.54  1.0
  Nb  Nb4  1  0.65  0.34  0.0  1.0
  Nb  Nb5  1  0.35  0.34  0.0  1.0
  Nb  Nb6  1  0.71  0.0  0.0  1.0
  Nb  Nb7  1  0.65  0.34  0.68  1.0
  Nb  Nb8  1  0.35  0.34  0.68  1.0
  Nb  Nb9  1  0.71  0.0  0.68  1.0
  Nb  Nb10  1  0.33  0.77  0.34  1.0
  Nb  Nb11  1  0.08  0.77  0.34  1.0
  Nb  Nb12  1  0.71  0.15  0.34  1.0
  Nb  Nb13  1  0.37  0.92  0.03  1.0
  Nb  Nb14  1  0.63  0.92  0.03  1.0
  Nb  Nb15  1  0.0  0.54  0.03  1.0
  Zn  Zn16  1  0.0  0.0  0.58  1.0
  Zn  Zn17  1  0.0  0.0  0.78  1.0
  Zn  Zn18  1  0.0  0.0  0.27  1.0
  Zn  Zn19  1  0.0  0.0  0.1  1.0
  Zn  Zn20  1  0.71  0.56  0.64  1.0
  Zn  Zn21  1  0.0  0.12  0.73  1.0
  Zn  Zn22  1  0.0  0.12  0.95  1.0
  Zn  Zn23  1  0.71  0.56  0.42  1.0

data_Nb2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   17.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Zn
_chemical_formula_sum   'Nb16 Zn8'
_cell_volume   440.61
_cell_formula_units_Z   8
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
  Nb  Nb0  1  0.0  0.12  0.22  1.0
  Nb  Nb1  1  0.0  0.12  0.83  1.0
  Nb  Nb2  1  0.0  0.54  0.03  1.0
  Nb  Nb3  1  0.08  0.77  0.34  1.0
  Nb  Nb4  1  0.33  0.77  0.34  1.0
  Nb  Nb5  1  0.35  0.34  -0.0  1.0
  Nb  Nb6  1  0.35  0.34  0.68  1.0
  Nb  Nb7  1  0.37  0.92  0.03  1.0
  Nb  Nb8  1  0.63  0.92  0.03  1.0
  Nb  Nb9  1  0.65  0.34  -0.0  1.0
  Nb  Nb10  1  0.65  0.34  0.68  1.0
  Nb  Nb11  1  0.71  0.0  0.0  1.0
  Nb  Nb12  1  0.71  0.0  0.68  1.0
  Nb  Nb13  1  0.71  0.15  0.34  1.0
  Nb  Nb14  1  0.71  0.56  0.15  1.0
  Nb  Nb15  1  0.71  0.56  0.54  1.0
  Zn  Zn16  1  0.0  0.0  0.1  1.0
  Zn  Zn17  1  0.0  0.0  0.27  1.0
  Zn  Zn18  1  0.0  0.0  0.58  1.0
  Zn  Zn19  1  0.0  0.0  0.78  1.0
  Zn  Zn20  1  0.0  0.12  0.73  1.0
  Zn  Zn21  1  0.0  0.12  0.95  1.0
  Zn  Zn22  1  0.71  0.56  0.42  1.0
  Zn  Zn23  1  0.71  0.56  0.64  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Zn Zn Zn Zn Zn Zn Zn Zn
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Zn Zn Zn Zn Zn Zn Zn Zn 0 14 o o o 0 15 + o o 0 4 o o o 0 19 + + o 0 18 + + o 0 1 + + o 1 18 o o o 1 19 o o o 2 17 o o o 3 23 o o o 3 20 o o o 3 16 + + o 4 5 o o o 4 15 + o o 5 22 o o - 5 19 o o o 6 14 o - o 6 19 + o o 6 22 + o - 7 20 o o o 7 8 o o o 8 21 o o o 8 20 o o o 8 16 o o o 9 21 + o o 9 16 + o o 10 11 o o o 10 12 o + o 11 23 - o o 12 18 + o o 13 14 o o o 13 15 o o o 13 19 o + o 14 19 + + o 16 20 - - o 16 21 o o o 17 21 o o o 19 22 o o - 
Nb2Zn crystallizes in the triclinic P1 space group. There are sixteen inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Zn(4) atom. The Nb(1)-Zn(4) bond length is 2.26 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Zn(3) and one Zn(4) atom. The Nb(2)-Zn(3) bond length is 1.09 Å. The Nb(2)-Zn(4) bond length is 2.20 Å. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to one Zn(2) and one Zn(7) atom. The Nb(3)-Zn(2) bond length is 1.09 Å. The Nb(3)-Zn(7) bond length is 2.08 Å. In the fourth Nb site, Nb(4) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(5), and one Zn(8) atom. The Nb(4)-Zn(1) bond length is 2.26 Å. The Nb(4)-Zn(5) bond length is 1.73 Å. The Nb(4)-Zn(8) bond length is 2.08 Å. In the fifth Nb site, Nb(5) is bonded in a 2-coordinate geometry to one Nb(16) and one Nb(6) atom. The Nb(5)-Nb(16) bond length is 1.72 Å. The Nb(5)-Nb(6) bond length is 1.59 Å. In the sixth Nb site, Nb(6) is bonded in a 2-coordinate geometry to one Nb(5), one Zn(4), and one Zn(7) atom. The Nb(6)-Zn(4) bond length is 2.55 Å. The Nb(6)-Zn(7) bond length is 1.87 Å. In the seventh Nb site, Nb(7) is bonded in a 2-coordinate geometry to one Nb(15), one Zn(4), and one Zn(7) atom. The Nb(7)-Nb(15) bond length is 0.62 Å. The Nb(7)-Zn(4) bond length is 2.34 Å. The Nb(7)-Zn(7) bond length is 1.62 Å. In the eighth Nb site, Nb(8) is bonded in a 3-coordinate geometry to one Nb(10), one Nb(9), and one Zn(5) atom. The Nb(8)-Nb(10) bond length is 2.04 Å. The Nb(8)-Nb(9) bond length is 1.59 Å. The Nb(8)-Zn(5) bond length is 1.36 Å. In the ninth Nb site, Nb(9) is bonded in a 4-coordinate geometry to one Nb(8), one Zn(1), one Zn(5), and one Zn(6) atom. The Nb(9)-Zn(1) bond length is 2.55 Å. The Nb(9)-Zn(5) bond length is 1.87 Å. The Nb(9)-Zn(6) bond length is 1.87 Å. In the tenth Nb site, Nb(10) is bonded in a distorted single-bond geometry to one Nb(8), one Zn(1), one Zn(5), and one Zn(6) atom. The Nb(10)-Zn(1) bond length is 2.34 Å. The Nb(10)-Zn(5) bond length is 2.51 Å. The Nb(10)-Zn(6) bond length is 1.62 Å. In the eleventh Nb site, Nb(11) is bonded in a 3-coordinate geometry to one Nb(12), one Nb(13), and one Zn(8) atom. The Nb(11)-Nb(12) bond length is 1.39 Å. The Nb(11)-Nb(13) bond length is 2.02 Å. The Nb(11)-Zn(8) bond length is 3.04 Å. In the twelfth Nb site, Nb(12) is bonded in a distorted trigonal planar geometry to one Nb(11), one Zn(3), and one Zn(8) atom. The Nb(12)-Zn(3) bond length is 1.96 Å. The Nb(12)-Zn(8) bond length is 2.17 Å. In the thirteenth Nb site, Nb(13) is bonded in a 3-coordinate geometry to one Nb(11), one Zn(3), and one Zn(8) atom. The Nb(13)-Zn(3) bond length is 2.46 Å. The Nb(13)-Zn(8) bond length is 2.60 Å. In the fourteenth Nb site, Nb(14) is bonded in a 1-coordinate geometry to one Nb(15), one Nb(16), and one Zn(4) atom. The Nb(14)-Nb(15) bond length is 1.39 Å. The Nb(14)-Nb(16) bond length is 2.02 Å. The Nb(14)-Zn(4) bond length is 2.60 Å. In the fifteenth Nb site, Nb(15) is bonded in a distorted single-bond geometry to one Nb(14), one Nb(7), and one Zn(4) atom. The Nb(15)-Zn(4) bond length is 2.23 Å. In the sixteenth Nb site, Nb(16) is bonded in a 2-coordinate geometry to one Nb(14), one Nb(5), and two equivalent Zn(4) atoms. There is one shorter (2.79 Å) and one longer (3.19 Å) Nb(16)-Zn(4) bond length. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one Nb(10), one Nb(4), one Nb(9), and one Zn(5) atom. The Zn(1)-Zn(5) bond length is 2.27 Å. In the second Zn site, Zn(2) is bonded in a water-like geometry to one Nb(3) and one Zn(6) atom. The Zn(2)-Zn(6) bond length is 1.10 Å. In the third Zn site, Zn(3) is bonded in a 1-coordinate geometry to one Nb(12), one Nb(13), and one Nb(2) atom. In the fourth Zn site, Zn(4) is bonded in a 9-coordinate geometry to one Nb(1), one Nb(14), one Nb(15), one Nb(2), one Nb(6), one Nb(7), two equivalent Nb(16), and one Zn(7) atom. The Zn(4)-Zn(7) bond length is 2.65 Å. In the fifth Zn site, Zn(5) is bonded in a 5-coordinate geometry to one Nb(10), one Nb(4), one Nb(8), one Nb(9), and one Zn(1) atom. In the sixth Zn site, Zn(6) is bonded in a 3-coordinate geometry to one Nb(10), one Nb(9), and one Zn(2) atom. In the seventh Zn site, Zn(7) is bonded in a distorted trigonal planar geometry to one Nb(3), one Nb(6), one Nb(7), and one Zn(4) atom. In the eighth Zn site, Zn(8) is bonded in a 4-coordinate geometry to one Nb(11), one Nb(12), one Nb(13), and one Nb(4) atom.