data_Li5Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Ge
_chemical_formula_sum   'Li5 Ge1'
_cell_volume   108.76
_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  0.44  1.0
  Li  Li2  1  0.0  0.0  0.9  1.0
  Li  Li3  1  0.48  0.48  0.19  1.0
  Li  Li4  1  0.48  0.48  0.15  1.0
  Li  Li5  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.48  0.48  0.17  1.0

data_Li5Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li5Ge
_chemical_formula_sum   'Li10 Ge2'
_cell_volume   217.52
_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  0.0  1.0
  Li  Li1  2  0.0  0.0  0.44  1.0
  Li  Li2  2  0.0  0.0  0.9  1.0
  Li  Li3  2  0.48  0.0  0.15  1.0
  Li  Li4  2  0.48  0.0  0.19  1.0
  Ge  Ge5  2  0.48  0.0  0.17  1.0

Li Li Li Li Li Ge
Li Li Li Li Li Ge 0 0 + o o 0 0 o + o 1 4 o o + 2 5 o o o 3 5 o o o 