data_LiZr2Si
_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   119.16
_cell_angle_beta   119.16
_cell_angle_gamma   91.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Si
_chemical_formula_sum   'Li1 Zr2 Si1'
_cell_volume   71.15
_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  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.35  0.62  1.0
  Zr  Zr3  1  0.35  0.0  0.62  1.0
  Si  Si1  1  0.0  0.0  0.23  1.0

data_LiZr2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   6.63
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   134.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZr2Si
_chemical_formula_sum   'Li2 Zr4 Si2'
_cell_volume   142.29
_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  4  0.06  0.33  0.38  1.0
  Si  Si2  2  0.27  0.5  0.77  1.0

Li Zr Zr Si
LiZr2Si is Copper structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiZr2Si clusters. Li(1) is bonded in a single-bond geometry to one Si(1) atom. The Li(1)-Si(1) bond length is 1.08 Å. Zr(1) is bonded in a distorted single-bond geometry to one Si(1) atom. The Zr(1)-Si(1) bond length is 1.72 Å. Si(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Zr(1) atoms.