data_Fe4RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4RuAu
_chemical_formula_sum   'Fe4 Ru1 Au1'
_cell_volume   77.01
_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  0.22  0.53  0.53  1.0
  Fe  Fe2  1  0.53  0.53  0.22  1.0
  Fe  Fe3  1  0.53  0.22  0.53  1.0
  Fe  Fe4  1  0.22  0.22  0.22  1.0
  Ru  Ru5  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.69  0.69  0.69  1.0

data_Fe4RuAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe4RuAu
_chemical_formula_sum   'Fe12 Ru3 Au3'
_cell_volume   231.04
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.21  0.1  0.57  1.0
  Fe  Fe1  3  0.0  0.0  0.78  1.0
  Ru  Ru2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.31  1.0

Fe Fe Fe Fe Ru Au
Fe Fe Fe Fe Ru Au 0 2 o o o 0 1 o o o 0 3 o + o 0 3 o o + 0 3 o o o 0 4 o + o 0 4 o o + 0 5 - o o 1 2 o o o 1 3 + o o 1 3 o + o 1 3 o o o 1 4 + o o 1 4 o + o 1 5 o o - 2 3 + o o 2 3 o o + 2 3 o o o 2 4 + o o 2 4 o o + 2 5 o - o 3 4 o o o 3 4 o o + 3 4 + o o 3 4 o + o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 - - o 4 5 - o - 4 5 o - - 
RuFe4Au crystallizes in the trigonal R3m space group. Ru(1) is bonded in a 16-coordinate geometry to four equivalent Fe(2), nine equivalent Fe(1), and three equivalent Au(1) atoms. There is one shorter (2.60 Å) and three longer (3.05 Å) Ru(1)-Fe(2) bond lengths. There are six shorter (2.69 Å) and three longer (3.38 Å) Ru(1)-Fe(1) bond lengths. All Ru(1)-Au(1) bond lengths are 2.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to three equivalent Ru(1), two equivalent Fe(1), and one Au(1) atom. Both Fe(1)-Fe(1) bond lengths are 1.48 Å. The Fe(1)-Au(1) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to four equivalent Ru(1) atoms. Au(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ru(1) and three equivalent Fe(1) atoms.