data_Al5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Au
_chemical_formula_sum   'Al5 Au1'
_cell_volume   111.9
_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
  Al  Al0  1  0.62  0.51  0.0  1.0
  Al  Al1  1  0.0  0.03  0.0  1.0
  Al  Al2  1  0.69  0.27  0.35  1.0
  Al  Al3  1  0.31  0.27  0.35  1.0
  Al  Al4  1  0.62  0.0  0.35  1.0
  Au  Au5  1  0.0  0.0  0.0  1.0

data_Al5Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Au
_chemical_formula_sum   'Al5 Au1'
_cell_volume   111.9
_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
  Al  Al0  1  0.0  -0.0  0.03  1.0
  Al  Al1  1  0.0  0.62  0.51  1.0
  Al  Al2  1  0.35  0.31  0.27  1.0
  Al  Al3  1  0.35  0.62  0.0  1.0
  Al  Al4  1  0.35  0.69  0.27  1.0
  Au  Au5  1  0.0  0.0  0.0  1.0

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