data_LiZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   121.06
_cell_angle_beta   121.06
_cell_angle_gamma   88.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrCl2
_chemical_formula_sum   'Li1 Zr1 Cl2'
_cell_volume   68.95
_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  0.0  0.0  0.32  1.0
  Cl  Cl0  1  0.0  0.28  0.66  1.0
  Cl  Cl1  1  0.28  0.0  0.66  1.0

data_LiZrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   134.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZrCl2
_chemical_formula_sum   'Li2 Zr2 Cl4'
_cell_volume   137.9
_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  0.0  0.0  0.32  1.0
  Cl  Cl2  4  0.36  0.36  0.39  1.0

Li Zr Cl Cl
LiZrCl2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to one Zr(1) and four equivalent Cl(1) atoms. The Li(1)-Zr(1) bond length is 1.50 Å. There are two shorter (2.48 Å) and two longer (2.87 Å) Li(1)-Cl(1) bond lengths. Zr(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Cl(1) atoms. Both Zr(1)-Cl(1) bond lengths are 1.42 Å. Cl(1) is bonded in a distorted single-bond geometry to two equivalent Li(1) and one Zr(1) atom.