data_Nb3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   9.28
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Zn
_chemical_formula_sum   'Nb12 Zn4'
_cell_volume   277.88
_cell_formula_units_Z   4
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  0.46  0.32  0.75  1.0
  Nb  Nb1  1  0.29  0.15  0.05  1.0
  Nb  Nb2  1  0.29  0.49  0.05  1.0
  Nb  Nb3  1  0.45  0.79  0.79  1.0
  Nb  Nb4  1  0.45  0.13  0.79  1.0
  Nb  Nb5  1  0.75  0.96  0.01  1.0
  Nb  Nb6  1  0.73  0.32  0.46  1.0
  Nb  Nb7  1  0.02  0.15  0.68  1.0
  Nb  Nb8  1  0.02  0.49  0.68  1.0
  Nb  Nb9  1  0.19  0.79  0.42  1.0
  Nb  Nb10  1  0.19  0.13  0.42  1.0
  Nb  Nb11  1  0.01  0.96  0.72  1.0
  Zn  Zn12  1  0.37  0.96  0.4  1.0
  Zn  Zn13  1  0.37  0.32  0.67  1.0
  Zn  Zn14  1  0.1  0.96  0.8  1.0
  Zn  Zn15  1  0.11  0.32  0.07  1.0

data_Nb3Zn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.47
_cell_length_b   5.48
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb3Zn
_chemical_formula_sum   'Nb12 Zn4'
_cell_volume   277.88
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.95  0.65  1.0
  Nb  Nb1  2  0.18  0.95  0.99  1.0
  Nb  Nb2  2  0.22  0.49  0.18  1.0
  Nb  Nb3  2  0.45  0.79  0.01  1.0
  Nb  Nb4  2  0.45  0.79  0.35  1.0
  Nb  Nb5  2  0.49  0.77  0.82  1.0
  Zn  Zn6  2  0.17  0.13  0.82  1.0
  Zn  Zn7  2  0.43  0.13  0.18  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Zn Zn Zn Zn
Nb3Zn crystallizes in the triclinic P-1 space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Nb(5), one Nb(6), and one Zn(2) atom. The Nb(1)-Nb(5) bond length is 1.77 Å. The Nb(1)-Nb(6) bond length is 2.13 Å. The Nb(1)-Zn(2) bond length is 0.66 Å. In the second Nb site, Nb(2) is bonded in a 2-coordinate geometry to one Nb(5) and one Zn(1) atom. The Nb(2)-Nb(5) bond length is 1.71 Å. The Nb(2)-Zn(1) bond length is 1.87 Å. In the third Nb site, Nb(3) is bonded in a distorted single-bond geometry to two equivalent Nb(4) and one Zn(1) atom. There is one shorter (2.46 Å) and one longer (3.21 Å) Nb(3)-Nb(4) bond length. The Nb(3)-Zn(1) bond length is 1.87 Å. In the fourth Nb site, Nb(4) is bonded in a 5-coordinate geometry to one Nb(6), two equivalent Nb(3), one Zn(1), and one Zn(2) atom. The Nb(4)-Nb(6) bond length is 2.60 Å. The Nb(4)-Zn(1) bond length is 2.68 Å. The Nb(4)-Zn(2) bond length is 2.48 Å. In the fifth Nb site, Nb(5) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(2), and one Nb(6) atom. The Nb(5)-Nb(6) bond length is 2.60 Å. In the sixth Nb site, Nb(6) is bonded in a distorted trigonal bipyramidal geometry to one Nb(1), one Nb(4), one Nb(5), one Zn(1), and one Zn(2) atom. The Nb(6)-Zn(1) bond length is 3.00 Å. The Nb(6)-Zn(2) bond length is 2.24 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted bent 120 degrees geometry to one Nb(2), one Nb(3), one Nb(4), and one Nb(6) atom. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Nb(1), one Nb(4), and one Nb(6) atom.