data_LiNbZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   4.85
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbZn2
_chemical_formula_sum   'Li1 Nb1 Zn2'
_cell_volume   63.28
_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
  Li  Li0  1  0.0  0.0  0.89  1.0
  Nb  Nb1  1  0.0  0.43  0.76  1.0
  Zn  Zn2  1  0.33  0.0  0.48  1.0
  Zn  Zn3  1  0.33  0.43  0.23  1.0

data_LiNbZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.85
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbZn2
_chemical_formula_sum   'Li1 Nb1 Zn2'
_cell_volume   63.28
_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
  Li  Li0  1  0.0  0.0  0.89  1.0
  Nb  Nb1  1  0.0  0.43  0.76  1.0
  Zn  Zn2  1  0.33  0.0  0.48  1.0
  Zn  Zn3  1  0.33  0.43  0.23  1.0

Li Nb Zn Zn
LiNbZn2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 2-coordinate geometry to one Nb(1), one Zn(1), and two equivalent Zn(2) atoms. The Li(1)-Nb(1) bond length is 2.16 Å. The Li(1)-Zn(1) bond length is 2.18 Å. There is one shorter (2.80 Å) and one longer (3.20 Å) Li(1)-Zn(2) bond length. Nb(1) is bonded in a distorted single-bond geometry to one Li(1) and four equivalent Zn(2) atoms. There are a spread of Nb(1)-Zn(2) bond distances ranging from 2.46-3.16 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted single-bond geometry to one Li(1) and two equivalent Zn(2) atoms. There is one shorter (2.41 Å) and one longer (3.05 Å) Zn(1)-Zn(2) bond length. In the second Zn site, Zn(2) is bonded in a 10-coordinate geometry to two equivalent Li(1), four equivalent Nb(1), two equivalent Zn(1), and two equivalent Zn(2) atoms. Both Zn(2)-Zn(2) bond lengths are 2.66 Å.