data_LiZr2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.0
_cell_length_b   10.0
_cell_length_c   10.0
_cell_angle_alpha   17.84
_cell_angle_beta   17.84
_cell_angle_gamma   17.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Ge
_chemical_formula_sum   'Li1 Zr2 Ge1'
_cell_volume   82.08
_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  0.28  1.0
  Zr  Zr3  1  0.0  0.0  0.25  1.0
  Ge  Ge0  1  0.0  0.0  0.76  1.0

data_LiZr2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   3.1
_cell_length_c   10.0
_cell_angle_alpha   90.0
_cell_angle_beta   100.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZr2Ge
_chemical_formula_sum   'Li2 Zr4 Ge2'
_cell_volume   164.16
_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  0.72  1.0
  Zr  Zr2  2  0.0  0.0  0.75  1.0
  Ge  Ge3  2  0.0  0.0  0.24  1.0

Li Zr Zr Ge
Li Zr Zr Ge 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o - 0 2 o o o 0 1 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
LiZr2Ge crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiZr2Ge clusters. Li(1) is bonded in a distorted linear geometry to one Zr(2) and one Ge(1) atom. The Li(1)-Zr(2) bond length is 2.51 Å. The Li(1)-Ge(1) bond length is 2.37 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Zr(2) atom. The Zr(1)-Zr(2) bond length is 0.25 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Li(1) and one Zr(1) atom. Ge(1) is bonded in a single-bond geometry to one Li(1) atom.