data_LiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   6.53
_cell_angle_alpha   104.54
_cell_angle_beta   104.54
_cell_angle_gamma   32.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGe
_chemical_formula_sum   'Li3 Ge3'
_cell_volume   102.78
_cell_formula_units_Z   3
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  Li3  1  0.34  0.0  0.28  1.0
  Li  Li4  1  0.41  0.0  0.54  1.0
  Li  Li5  1  0.78  0.0  0.3  1.0
  Ge  Ge0  1  0.42  0.0  0.22  1.0
  Ge  Ge1  1  0.52  0.0  0.09  1.0
  Ge  Ge2  1  0.26  0.0  0.54  1.0

data_LiGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.54
_cell_length_c   6.53
_cell_angle_alpha   104.54
_cell_angle_beta   90.0
_cell_angle_gamma   106.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGe
_chemical_formula_sum   'Li3 Ge3'
_cell_volume   102.78
_cell_formula_units_Z   3
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  0.22  0.7  1.0
  Li  Li1  1  0.0  0.59  0.46  1.0
  Li  Li2  1  0.0  0.66  0.72  1.0
  Ge  Ge3  1  0.0  0.48  0.91  1.0
  Ge  Ge4  1  0.0  0.58  0.78  1.0
  Ge  Ge5  1  0.0  0.74  0.46  1.0

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