data_LiNb2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   133.15
_cell_angle_beta   133.15
_cell_angle_gamma   68.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Ge
_chemical_formula_sum   'Li1 Nb2 Ge1'
_cell_volume   63.91
_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
  Nb  Nb2  1  0.97  0.0  0.05  1.0
  Nb  Nb3  1  0.0  0.97  0.05  1.0
  Ge  Ge0  1  0.0  0.0  0.1  1.0

data_LiNb2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   124.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiNb2Ge
_chemical_formula_sum   'Li2 Nb4 Ge2'
_cell_volume   127.82
_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
  Nb  Nb1  4  0.43  0.49  0.92  1.0
  Ge  Ge2  2  0.4  0.5  0.9  1.0

Li Nb Nb Ge
Li Nb Nb Ge 0 1 - o o 0 2 o - o 1 2 + - o 1 3 + o o 2 3 o + o 