data_AlAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAu3
_chemical_formula_sum   'Al2 Au6'
_cell_volume   138.62
_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  0.99  0.32  0.43  1.0
  Al  Al1  1  0.99  0.68  0.14  1.0
  Au  Au2  1  0.99  0.35  0.43  1.0
  Au  Au3  1  0.99  0.65  0.14  1.0
  Au  Au4  1  0.44  0.88  0.43  1.0
  Au  Au5  1  0.55  0.12  0.14  1.0
  Au  Au6  1  0.44  0.12  0.14  1.0
  Au  Au7  1  0.55  0.88  0.43  1.0

data_AlAu3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.58
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   118.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlAu3
_chemical_formula_sum   'Al2 Au6'
_cell_volume   138.62
_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  0.14  0.5  0.32  1.0
  Au  Au1  2  0.14  0.05  0.88  1.0
  Au  Au2  2  0.14  0.5  0.35  1.0
  Au  Au3  2  0.14  0.95  0.88  1.0

Al Al Au Au Au Au Au Au