data_Fe5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   21.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Au
_chemical_formula_sum   'Fe5 Au1'
_cell_volume   70.08
_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
  Fe  Fe1  1  0.0  0.0  0.62  1.0
  Fe  Fe2  1  0.99  0.0  0.28  1.0
  Fe  Fe3  1  0.0  0.0  0.82  1.0
  Fe  Fe4  1  0.99  0.0  0.43  1.0
  Fe  Fe5  1  0.0  0.0  0.71  1.0
  Au  Au0  1  0.99  0.0  0.06  1.0

data_Fe5Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.57
_cell_length_b   3.99
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   100.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Fe5Au
_chemical_formula_sum   'Fe5 Au1'
_cell_volume   70.08
_cell_formula_units_Z   1
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  1  0.18  0.5  0.18  1.0
  Fe  Fe1  1  0.29  0.5  0.29  1.0
  Fe  Fe2  1  0.38  0.5  0.38  1.0
  Fe  Fe3  1  0.57  0.5  0.57  1.0
  Fe  Fe4  1  0.72  0.5  0.72  1.0
  Au  Au5  1  0.94  0.5  0.94  1.0

Fe Fe Fe Fe Fe Au