data_LiAlGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlGe2
_chemical_formula_sum   'Li1 Al1 Ge2'
_cell_volume   67.25
_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  Li3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.88  1.0
  Ge  Ge1  1  0.01  0.0  0.81  1.0
  Ge  Ge2  1  0.01  0.0  0.96  1.0

data_LiAlGe2
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.02
_cell_length_b   4.31
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   LiAlGe2
_chemical_formula_sum   'Li2 Al2 Ge4'
_cell_volume   134.5
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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
  Al  Al1  2  0.0  0.0  0.12  1.0
  Ge  Ge2  2  0.0  0.0  0.04  1.0
  Ge  Ge3  2  0.0  0.0  0.19  1.0

Li Al Ge Ge
Li Al Ge Ge 0 3 o o - 1 2 o o o 1 3 o o o 