data_LiZrV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrV2
_chemical_formula_sum   'Li1 Zr1 V2'
_cell_volume   62.6
_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  0.0  1.0
  Zr  Zr3  1  0.89  0.89  0.0  1.0
  V  V1  1  0.0  0.89  0.18  1.0
  V  V2  1  0.89  0.0  0.18  1.0

data_LiZrV2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZrV2
_chemical_formula_sum   'Li2 Zr2 V4'
_cell_volume   125.2
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.39  0.5  0.0  1.0
  V  V2  4  0.45  0.45  0.18  1.0

Li Zr V V
Li Zr V V 0 1 - - o 2 3 - + o 
LiZrV2 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiZrV2 clusters. Li(1) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent V(1) atoms. The Li(1)-Zr(1) bond length is 0.57 Å. Both Li(1)-V(1) bond lengths are 0.90 Å. Zr(1) is bonded in a distorted single-bond geometry to one Li(1) and two equivalent V(1) atoms. Both Zr(1)-V(1) bond lengths are 0.90 Å. V(1) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one V(1) atom. The V(1)-V(1) bond length is 0.57 Å.