data_AlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   4.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   151.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAu2
_chemical_formula_sum   'Al2 Au4'
_cell_volume   102.65
_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
  Al  Al0  1  0.73  0.43  0.1  1.0
  Al  Al1  1  0.73  0.57  0.29  1.0
  Au  Au2  1  0.73  0.87  0.1  1.0
  Au  Au3  1  0.73  0.13  0.29  1.0
  Au  Au4  1  0.73  0.44  0.1  1.0
  Au  Au5  1  0.73  0.56  0.29  1.0

data_AlAu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.46
_cell_length_b   4.39
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   104.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlAu2
_chemical_formula_sum   'Al2 Au4'
_cell_volume   102.65
_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
  Al  Al0  2  0.43  0.6  0.43  1.0
  Au  Au1  2  0.13  0.4  0.13  1.0
  Au  Au2  2  0.44  0.6  0.44  1.0

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