data_FeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   6.72
_cell_angle_alpha   106.35
_cell_angle_beta   106.35
_cell_angle_gamma   31.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAu2
_chemical_formula_sum   'Fe2 Au4'
_cell_volume   98.82
_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
  Fe  Fe4  1  0.44  0.0  0.05  1.0
  Fe  Fe5  1  0.62  0.0  0.78  1.0
  Au  Au0  1  0.15  0.0  0.05  1.0
  Au  Au1  1  0.43  0.0  0.63  1.0
  Au  Au2  1  0.23  0.0  0.32  1.0
  Au  Au3  1  0.26  0.0  0.37  1.0

data_FeAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.44
_cell_length_c   6.72
_cell_angle_alpha   106.35
_cell_angle_beta   90.0
_cell_angle_gamma   105.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAu2
_chemical_formula_sum   'Fe2 Au4'
_cell_volume   98.82
_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
  Fe  Fe0  1  0.0  0.38  0.22  1.0
  Fe  Fe1  1  0.0  0.56  0.95  1.0
  Au  Au2  1  0.0  0.57  0.37  1.0
  Au  Au3  1  0.0  0.74  0.63  1.0
  Au  Au4  1  0.0  0.77  0.68  1.0
  Au  Au5  1  0.0  0.85  0.95  1.0

Fe Fe Au Au Au Au