data_LiZr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04
_cell_length_b   10.04
_cell_length_c   10.04
_cell_angle_alpha   17.86
_cell_angle_beta   17.86
_cell_angle_gamma   17.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Cl
_chemical_formula_sum   'Li1 Zr2 Cl1'
_cell_volume   83.15
_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  Li1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.48  1.0
  Zr  Zr3  1  0.0  0.0  0.15  1.0
  Cl  Cl0  1  0.0  0.0  0.82  1.0

data_LiZr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   3.12
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   100.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZr2Cl
_chemical_formula_sum   'Li2 Zr4 Cl2'
_cell_volume   166.3
_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  0.52  1.0
  Zr  Zr2  2  0.0  0.0  0.85  1.0
  Cl  Cl3  2  0.0  0.0  0.18  1.0

Li Zr Zr Cl
Li Zr Zr Cl 0 3 o o - 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o o 
LiZr2Cl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiZr2Cl clusters. Li(1) is bonded in a linear geometry to one Zr(2) and one Cl(1) atom. The Li(1)-Zr(2) bond length is 1.55 Å. The Li(1)-Cl(1) bond length is 1.84 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Cl(1) atom. The Zr(1)-Cl(1) bond length is 3.39 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Li(1) atom. Cl(1) is bonded in a single-bond geometry to one Li(1) and one Zr(1) atom.