data_GeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   7.0
_cell_angle_alpha   107.5
_cell_angle_beta   107.5
_cell_angle_gamma   32.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeAu2
_chemical_formula_sum   'Ge2 Au4'
_cell_volume   111.33
_cell_formula_units_Z   2
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
  Ge  Ge4  1  1.0  0.0  0.21  1.0
  Ge  Ge5  1  0.6  0.0  0.44  1.0
  Au  Au0  1  0.66  0.0  0.81  1.0
  Au  Au1  1  0.93  0.0  0.84  1.0
  Au  Au2  1  0.39  0.0  0.55  1.0
  Au  Au3  1  0.21  0.0  0.1  1.0

data_GeAu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.1
_cell_length_b   5.61
_cell_length_c   7.0
_cell_angle_alpha   107.5
_cell_angle_beta   90.0
_cell_angle_gamma   106.06
_symmetry_Int_Tables_number   2
_chemical_formula_structural   GeAu2
_chemical_formula_sum   'Ge2 Au4'
_cell_volume   111.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ge  Ge0  2  0.0  0.2  0.38  1.0
  Au  Au1  2  0.0  0.14  0.02  1.0
  Au  Au2  2  0.0  0.41  0.27  1.0

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