data_Li2ZrV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   5.26
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   100.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrV
_chemical_formula_sum   'Li2 Zr1 V1'
_cell_volume   69.73
_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  0.97  0.63  0.11  1.0
  Li  Li1  1  0.99  0.63  0.61  1.0
  Zr  Zr3  1  0.98  0.0  0.36  1.0
  V  V2  1  0.0  0.0  0.0  1.0

data_Li2ZrV
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.8
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrV
_chemical_formula_sum   'Li2 Zr1 V1'
_cell_volume   69.73
_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  0.01  0.39  0.37  1.0
  Li  Li1  1  0.03  0.89  0.37  1.0
  Zr  Zr2  1  0.02  0.64  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0

Li Li Zr V
Li2ZrV crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to two equivalent Li(2) and one V(1) atom. There is one shorter (2.39 Å) and one longer (2.41 Å) Li(1)-Li(2) bond length. The Li(1)-V(1) bond length is 2.02 Å. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Zr(1), and one V(1) atom. Both Li(2)-Li(2) bond lengths are 2.81 Å. There is one shorter (2.29 Å) and one longer (3.53 Å) Li(2)-Zr(1) bond length. The Li(2)-V(1) bond length is 2.68 Å. Zr(1) is bonded in a 1-coordinate geometry to two equivalent Li(2) and one V(1) atom. The Zr(1)-V(1) bond length is 1.75 Å. V(1) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), and one Zr(1) atom.