data_LiZrSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   132.32
_cell_angle_beta   132.32
_cell_angle_gamma   69.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrSn2
_chemical_formula_sum   'Li1 Zr1 Sn2'
_cell_volume   85.87
_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  0.0  0.0  0.46  1.0
  Sn  Sn1  1  0.0  0.19  0.23  1.0
  Sn  Sn2  1  0.19  0.0  0.23  1.0

data_LiZrSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   124.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZrSn2
_chemical_formula_sum   'Li2 Zr2 Sn4'
_cell_volume   171.75
_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  0.04  0.5  0.54  1.0
  Sn  Sn2  4  0.37  0.4  0.97  1.0

Li Zr Sn Sn
LiZrSn2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted L-shaped geometry to one Zr(1) and two equivalent Sn(1) atoms. The Li(1)-Zr(1) bond length is 2.95 Å. Both Li(1)-Sn(1) bond lengths are 0.94 Å. Zr(1) is bonded in a 5-coordinate geometry to one Li(1) and four equivalent Sn(1) atoms. There are two shorter (2.10 Å) and two longer (3.65 Å) Zr(1)-Sn(1) bond lengths. Sn(1) is bonded in a single-bond geometry to one Li(1) and two equivalent Zr(1) atoms.