data_AlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAu
_chemical_formula_sum   'Al2 Au2'
_cell_volume   68.38
_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  0.05  0.05  0.01  1.0
  Al  Al1  1  0.05  0.95  0.91  1.0
  Au  Au2  1  0.05  0.05  0.13  1.0
  Au  Au3  1  0.05  0.95  0.79  1.0

data_AlAu
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   AlAu
_chemical_formula_sum   'Al2 Au2'
_cell_volume   68.4
_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'
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  0.05  0.5  0.55  1.0
  Au  Au1  2  0.05  0.5  0.67  1.0

Al Al Au Au