data_FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   3.25
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAu
_chemical_formula_sum   'Fe4 Au4'
_cell_volume   121.39
_cell_formula_units_Z   4
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
  Fe  Fe4  1  0.43  0.81  0.12  1.0
  Fe  Fe5  1  0.22  0.43  0.55  1.0
  Fe  Fe6  1  0.07  0.81  0.58  1.0
  Fe  Fe7  1  0.86  0.43  0.01  1.0
  Au  Au0  1  0.15  0.81  0.51  1.0
  Au  Au1  1  0.49  0.43  0.08  1.0
  Au  Au2  1  0.8  0.81  0.05  1.0
  Au  Au3  1  0.14  0.43  0.61  1.0

data_FeAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.25
_cell_length_b   5.13
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeAu
_chemical_formula_sum   'Fe4 Au4'
_cell_volume   121.39
_cell_formula_units_Z   4
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
  Fe  Fe0  2  0.31  0.49  0.07  1.0
  Fe  Fe1  2  0.31  0.95  0.72  1.0
  Au  Au2  2  0.31  0.01  0.35  1.0
  Au  Au3  2  0.31  0.55  0.99  1.0

Fe Fe Fe Fe Au Au Au Au