data_AlFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   129.58
_cell_angle_beta   129.58
_cell_angle_gamma   74.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Au
_chemical_formula_sum   'Al1 Fe2 Au1'
_cell_volume   55.4
_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  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.65  1.0
  Fe  Fe3  1  0.95  0.0  0.83  1.0
  Au  Au1  1  0.0  0.95  0.83  1.0

data_AlFe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   4.57
_cell_angle_alpha   115.21
_cell_angle_beta   115.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Au
_chemical_formula_sum   'Al1 Fe2 Au1'
_cell_volume   55.4
_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  0.0  1.0
  Fe  Fe1  1  0.65  0.65  0.65  1.0
  Fe  Fe2  1  0.83  0.88  0.88  1.0
  Au  Au3  1  0.88  0.83  0.88  1.0

Al Fe Fe Au