data_Li2NiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   8.69
_cell_angle_alpha   18.16
_cell_angle_beta   18.16
_cell_angle_gamma   18.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NiGe
_chemical_formula_sum   'Li2 Ni1 Ge1'
_cell_volume   55.76
_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  0.48  1.0
  Li  Li2  1  0.0  0.0  0.16  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.82  1.0

data_Li2NiGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   2.74
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   100.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2NiGe
_chemical_formula_sum   'Li4 Ni2 Ge2'
_cell_volume   111.52
_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  0.52  1.0
  Li  Li1  2  0.0  0.0  0.84  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Ge  Ge3  2  0.0  0.0  0.18  1.0

Li Li Ni Ge
Li Li Ni Ge 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o - 
Li2NiGe crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Li(2), six equivalent Li(1), and one Ge(1) atom. The Li(1)-Li(2) bond length is 2.78 Å. All Li(1)-Li(1) bond lengths are 2.74 Å. The Li(1)-Ge(1) bond length is 2.96 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Li(1) and one Ni(1) atom. The Li(2)-Ni(1) bond length is 1.43 Å. Ni(1) is bonded in a distorted linear geometry to one Li(2) and one Ge(1) atom. The Ni(1)-Ge(1) bond length is 1.53 Å. Ge(1) is bonded in a distorted single-bond geometry to one Li(1) and one Ni(1) atom.