data_LiGeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   4.4
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   103.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGeAu2
_chemical_formula_sum   'Li1 Ge1 Au2'
_cell_volume   68.88
_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  0.32  0.0  0.04  1.0
  Ge  Ge2  1  0.88  0.2  0.72  1.0
  Au  Au0  1  0.82  0.2  0.32  1.0
  Au  Au1  1  0.49  0.0  0.41  1.0

data_LiGeAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.4
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   103.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGeAu2
_chemical_formula_sum   'Li1 Ge1 Au2'
_cell_volume   68.88
_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  Li0  1  0.32  0.0  0.04  1.0
  Ge  Ge1  1  0.88  0.2  0.72  1.0
  Au  Au2  1  0.49  0.0  0.41  1.0
  Au  Au3  1  0.82  0.2  0.32  1.0

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