data_LiZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.14
_cell_angle_alpha   111.51
_cell_angle_beta   111.51
_cell_angle_gamma   42.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrCl2
_chemical_formula_sum   'Li1 Zr1 Cl2'
_cell_volume   76.2
_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  Li2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.94  0.0  0.82  1.0
  Cl  Cl0  1  0.56  0.0  0.19  1.0
  Cl  Cl1  1  0.32  0.0  0.46  1.0

data_LiZrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.46
_cell_length_c   6.13
_cell_angle_alpha   68.92
_cell_angle_beta   74.61
_cell_angle_gamma   68.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrCl2
_chemical_formula_sum   'Li1 Zr1 Cl2'
_cell_volume   76.2
_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  Zr1  1  0.0  0.12  0.82  1.0
  Cl  Cl2  1  0.0  0.36  0.19  1.0
  Cl  Cl3  1  0.0  0.87  0.46  1.0

Li Zr Cl Cl
Li Zr Cl Cl 0 1 - o - 0 2 o o o 0 2 - o o 0 3 o o o 2 3 o o o 
LiZrCl2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Zr(1), one Cl(2), and two equivalent Cl(1) atoms. The Li(1)-Zr(1) bond length is 1.01 Å. The Li(1)-Cl(2) bond length is 2.64 Å. There is one shorter (2.32 Å) and one longer (2.65 Å) Li(1)-Cl(1) bond length. Zr(1) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Cl(2) atoms. There are a spread of Zr(1)-Cl(2) bond distances ranging from 2.85-3.49 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(1) and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 2.21 Å. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Zr(1), and one Cl(1) atom.