The material structure described by Fe3Au is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to eight Fe(1,1) and four equivalent Au(1) atoms. In the second Fe site, Fe(1) is bonded in a 12-coordinate geometry to eight Fe(1,1) and four equivalent Au(1) atoms. In the third Fe site, Fe(1) is bonded in a 12-coordinate geometry to eight Fe(1,1) and four equivalent Au(1) atoms. Au(1) is bonded to twelve Fe(1,1,1) atoms to form a mixture of corner and face-sharing AuFe12 cuboctahedra. is represented by the CIF file [CIF]
data_Fe3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.396
_cell_length_b   5.396
_cell_length_c   4.298
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   108.378
_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  0.155  0.310  0.250  1.0
  Fe  Fe1  1  0.690  0.845  0.250  1.0
  Fe  Fe2  1  0.155  0.845  0.250  1.0
  Fe  Fe3  1  0.845  0.690  0.750  1.0
  Fe  Fe4  1  0.310  0.155  0.750  1.0
  Fe  Fe5  1  0.845  0.155  0.750  1.0
  Au  Au6  1  0.333  0.667  0.750  1.0
  Au  Au7  1  0.667  0.333  0.250  1.0
[/CIF]
.
The material structure described by Fe3Au is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to eight Fe(1,1) and four equivalent Au(1) atoms. In the second Fe site, Fe(1) is bonded in a 12-coordinate geometry to eight Fe(1,1) and four equivalent Au(1) atoms. In the third Fe site, Fe(1) is bonded in a 12-coordinate geometry to eight Fe(1,1) and four equivalent Au(1) atoms. Au(1) is bonded to twelve Fe(1,1,1) atoms to form a mixture of corner and face-sharing AuFe12 cuboctahedra. is represented by the CIF file [CIF]
data_Fe3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.396
_cell_length_b   5.396
_cell_length_c   4.298
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   108.378
_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  0.155  0.310  0.250  1.0
  Fe  Fe1  1  0.690  0.845  0.250  1.0
  Fe  Fe2  1  0.155  0.845  0.250  1.0
  Fe  Fe3  1  0.845  0.690  0.750  1.0
  Fe  Fe4  1  0.310  0.155  0.750  1.0
  Fe  Fe5  1  0.845  0.155  0.750  1.0
  Au  Au6  1  0.333  0.667  0.750  1.0
  Au  Au7  1  0.667  0.333  0.250  1.0
[/CIF]
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