data_Fe3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   13.05
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Au
_chemical_formula_sum   'Fe18 Au6'
_cell_volume   324.28
_cell_formula_units_Z   6
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  Fe6  1  0.34  0.19  0.9  1.0
  Fe  Fe7  1  0.34  0.86  0.9  1.0
  Fe  Fe8  1  0.32  0.52  0.21  1.0
  Fe  Fe9  1  0.34  0.0  0.46  1.0
  Fe  Fe10  1  0.32  0.72  0.77  1.0
  Fe  Fe11  1  0.32  0.33  0.77  1.0
  Fe  Fe12  1  0.0  0.0  0.54  1.0
  Fe  Fe13  1  0.0  0.74  0.1  1.0
  Fe  Fe14  1  0.0  0.31  0.1  1.0
  Fe  Fe15  1  0.98  0.19  0.9  1.0
  Fe  Fe16  1  0.98  0.86  0.9  1.0
  Fe  Fe17  1  0.0  0.52  0.21  1.0
  Fe  Fe18  1  0.98  0.0  0.46  1.0
  Fe  Fe19  1  0.0  0.72  0.77  1.0
  Fe  Fe20  1  0.0  0.33  0.77  1.0
  Fe  Fe21  1  0.66  0.52  0.13  1.0
  Fe  Fe22  1  0.66  0.21  0.57  1.0
  Fe  Fe23  1  0.66  0.84  0.57  1.0
  Au  Au0  1  0.0  0.52  0.56  1.0
  Au  Au1  1  0.0  0.12  0.55  1.0
  Au  Au2  1  0.0  0.93  0.55  1.0
  Au  Au3  1  0.66  0.0  0.11  1.0
  Au  Au4  1  0.66  0.65  0.12  1.0
  Au  Au5  1  0.66  0.4  0.12  1.0

data_Fe3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   5.32
_cell_length_c   13.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Au
_chemical_formula_sum   'Fe18 Au6'
_cell_volume   324.28
_cell_formula_units_Z   6
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  0.1  0.0  0.31  1.0
  Fe  Fe1  1  0.1  0.0  0.74  1.0
  Fe  Fe2  1  0.13  0.66  0.52  1.0
  Fe  Fe3  1  0.21  0.0  0.52  1.0
  Fe  Fe4  1  0.21  0.32  0.52  1.0
  Fe  Fe5  1  0.46  0.34  0.0  1.0
  Fe  Fe6  1  0.46  0.98  0.0  1.0
  Fe  Fe7  1  0.54  0.0  0.0  1.0
  Fe  Fe8  1  0.57  0.66  0.21  1.0
  Fe  Fe9  1  0.57  0.66  0.84  1.0
  Fe  Fe10  1  0.77  0.0  0.33  1.0
  Fe  Fe11  1  0.77  0.0  0.72  1.0
  Fe  Fe12  1  0.77  0.32  0.33  1.0
  Fe  Fe13  1  0.77  0.32  0.72  1.0
  Fe  Fe14  1  0.9  0.34  0.19  1.0
  Fe  Fe15  1  0.9  0.34  0.86  1.0
  Fe  Fe16  1  0.9  0.98  0.19  1.0
  Fe  Fe17  1  0.9  0.98  0.86  1.0
  Au  Au18  1  0.11  0.66  0.0  1.0
  Au  Au19  1  0.12  0.66  0.4  1.0
  Au  Au20  1  0.12  0.66  0.65  1.0
  Au  Au21  1  0.55  0.0  0.12  1.0
  Au  Au22  1  0.55  0.0  0.93  1.0
  Au  Au23  1  0.56  0.0  0.52  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Au Au Au Au Au Au
Fe3Au crystallizes in the triclinic P1 space group. There are eighteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(17), one Fe(6), one Au(2), and one Au(4) atom. The Fe(1)-Fe(10) bond length is 1.93 Å. The Fe(1)-Fe(17) bond length is 2.29 Å. The Fe(1)-Fe(6) bond length is 1.88 Å. The Fe(1)-Au(2) bond length is 2.61 Å. The Fe(1)-Au(4) bond length is 3.20 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Fe(11), one Fe(18), one Fe(5), one Au(3), and one Au(4) atom. The Fe(2)-Fe(11) bond length is 1.93 Å. The Fe(2)-Fe(18) bond length is 2.29 Å. The Fe(2)-Fe(5) bond length is 1.88 Å. The Fe(2)-Au(3) bond length is 2.61 Å. The Fe(2)-Au(4) bond length is 2.71 Å. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one Fe(12), one Fe(16), one Au(1), one Au(5), and one Au(6) atom. The Fe(3)-Fe(12) bond length is 1.66 Å. The Fe(3)-Fe(16) bond length is 1.87 Å. The Fe(3)-Au(1) bond length is 2.35 Å. The Fe(3)-Au(5) bond length is 2.49 Å. The Fe(3)-Au(6) bond length is 2.49 Å. In the fourth Fe site, Fe(4) is bonded in a 1-coordinate geometry to one Au(4) atom. The Fe(4)-Au(4) bond length is 2.35 Å. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one Fe(14), one Fe(2), and one Au(5) atom. The Fe(5)-Fe(14) bond length is 1.68 Å. The Fe(5)-Au(5) bond length is 2.61 Å. In the sixth Fe site, Fe(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(15), and one Au(6) atom. The Fe(6)-Fe(15) bond length is 1.68 Å. The Fe(6)-Au(6) bond length is 2.61 Å. In the seventh Fe site, Fe(7) is bonded in a distorted L-shaped geometry to one Fe(13), one Au(2), and one Au(3) atom. The Fe(7)-Fe(13) bond length is 0.39 Å. The Fe(7)-Au(2) bond length is 1.63 Å. The Fe(7)-Au(3) bond length is 0.98 Å. In the eighth Fe site, Fe(8) is bonded in a 3-coordinate geometry to one Fe(11), one Fe(14), and one Au(5) atom. The Fe(8)-Fe(11) bond length is 1.81 Å. The Fe(8)-Fe(14) bond length is 1.54 Å. The Fe(8)-Au(5) bond length is 2.13 Å. In the ninth Fe site, Fe(9) is bonded in a 3-coordinate geometry to one Fe(10), one Fe(15), and one Au(6) atom. The Fe(9)-Fe(10) bond length is 1.81 Å. The Fe(9)-Fe(15) bond length is 1.54 Å. The Fe(9)-Au(6) bond length is 2.13 Å. In the tenth Fe site, Fe(10) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(15), one Fe(9), and one Au(2) atom. The Fe(10)-Fe(15) bond length is 1.88 Å. The Fe(10)-Au(2) bond length is 1.87 Å. In the eleventh Fe site, Fe(11) is bonded in a distorted single-bond geometry to one Fe(14), one Fe(2), one Fe(8), one Au(3), and one Au(4) atom. The Fe(11)-Fe(14) bond length is 1.88 Å. The Fe(11)-Au(3) bond length is 1.87 Å. The Fe(11)-Au(4) bond length is 2.71 Å. In the twelfth Fe site, Fe(12) is bonded in a distorted single-bond geometry to one Fe(3) and one Au(1) atom. The Fe(12)-Au(1) bond length is 1.64 Å. In the thirteenth Fe site, Fe(13) is bonded in a distorted single-bond geometry to one Fe(7), one Au(2), and one Au(4) atom. The Fe(13)-Au(2) bond length is 1.69 Å. The Fe(13)-Au(4) bond length is 2.35 Å. In the fourteenth Fe site, Fe(14) is bonded in a 5-coordinate geometry to one Fe(11), one Fe(5), one Fe(8), one Au(1), and one Au(5) atom. The Fe(14)-Au(1) bond length is 2.71 Å. The Fe(14)-Au(5) bond length is 2.61 Å. In the fifteenth Fe site, Fe(15) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(6), one Fe(9), one Au(1), and one Au(6) atom. The Fe(15)-Au(1) bond length is 2.71 Å. The Fe(15)-Au(6) bond length is 2.61 Å. In the sixteenth Fe site, Fe(16) is bonded in a distorted linear geometry to one Fe(3), one Au(5), and one Au(6) atom. The Fe(16)-Au(5) bond length is 1.63 Å. The Fe(16)-Au(6) bond length is 1.63 Å. In the seventeenth Fe site, Fe(17) is bonded in a distorted single-bond geometry to one Fe(1) and one Au(2) atom. The Fe(17)-Au(2) bond length is 2.13 Å. In the eighteenth Fe site, Fe(18) is bonded in a distorted single-bond geometry to one Fe(2) and one Au(3) atom. The Fe(18)-Au(3) bond length is 2.13 Å. There are six inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted single-bond geometry to one Fe(12), one Fe(14), one Fe(15), and one Fe(3) atom. In the second Au site, Au(2) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(10), one Fe(13), one Fe(17), and one Fe(7) atom. In the third Au site, Au(3) is bonded in a 1-coordinate geometry to one Fe(11), one Fe(18), one Fe(2), and one Fe(7) atom. In the fourth Au site, Au(4) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(11), one Fe(13), one Fe(2), and one Fe(4) atom. In the fifth Au site, Au(5) is bonded in a 1-coordinate geometry to one Fe(14), one Fe(16), one Fe(3), one Fe(5), and one Fe(8) atom. In the sixth Au site, Au(6) is bonded in a 1-coordinate geometry to one Fe(15), one Fe(16), one Fe(3), one Fe(6), and one Fe(9) atom.