data_LiZrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   30.2
_cell_angle_beta   30.2
_cell_angle_gamma   30.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrS2
_chemical_formula_sum   'Li1 Zr1 S2'
_cell_volume   73.74
_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  0.35  1.0
  Zr  Zr1  1  0.0  0.0  0.69  1.0
  S  S2  1  0.0  0.0  0.11  1.0
  S  S3  1  0.0  0.0  0.5  1.0

data_LiZrS2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   3.6
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   107.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZrS2
_chemical_formula_sum   'Li2 Zr2 S4'
_cell_volume   147.47
_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  0.65  1.0
  Zr  Zr1  2  0.0  0.0  0.31  1.0
  S  S2  2  0.0  0.0  0.89  1.0
  S  S3  2  0.0  0.0  0.5  1.0

Li Zr S S
LiZrS2 is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiZrS2 clusters. Li(1) is bonded in a linear geometry to one S(1) and one S(2) atom. The Li(1)-S(1) bond length is 1.71 Å. The Li(1)-S(2) bond length is 1.01 Å. Zr(1) is bonded in a distorted single-bond geometry to one S(2) atom. The Zr(1)-S(2) bond length is 1.32 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Li(1) atom. In the second S site, S(2) is bonded in a linear geometry to one Li(1) and one Zr(1) atom.