data_LiZrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrSi2
_chemical_formula_sum   'Li1 Zr1 Si2'
_cell_volume   61.57
_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  0.98  1.0
  Si  Si1  1  0.61  0.61  0.34  1.0
  Si  Si2  1  0.61  0.61  0.62  1.0

data_LiZrSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZrSi2
_chemical_formula_sum   'Li2 Zr2 Si4'
_cell_volume   123.14
_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  0.98  1.0
  Si  Si2  2  0.11  0.5  0.34  1.0
  Si  Si3  2  0.11  0.5  0.62  1.0

Li Zr Si Si
Li Zr Si Si 0 1 o o - 2 3 o o o 
LiZrSi2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Zr(1) and three equivalent Si(1) atoms. The Li(1)-Zr(1) bond length is 0.13 Å. There is one shorter (2.68 Å) and two longer (3.06 Å) Li(1)-Si(1) bond lengths. Zr(1) is bonded in a single-bond geometry to one Li(1) and four equivalent Si(2) atoms. There are a spread of Zr(1)-Si(2) bond distances ranging from 2.78-3.49 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to three equivalent Li(1) and one Si(2) atom. The Si(1)-Si(2) bond length is 1.70 Å. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to four equivalent Zr(1) and one Si(1) atom.