data_Fe4SnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4SnAu
_chemical_formula_sum   'Fe4 Sn1 Au1'
_cell_volume   87.09
_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  0.64  0.64  0.4  1.0
  Fe  Fe2  1  0.64  0.4  0.64  1.0
  Fe  Fe3  1  0.4  0.64  0.64  1.0
  Fe  Fe4  1  0.4  0.4  0.4  1.0
  Sn  Sn5  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.76  0.76  0.76  1.0

data_Fe4SnAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe4SnAu
_chemical_formula_sum   'Fe12 Sn3 Au3'
_cell_volume   261.27
_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  0.16  0.08  0.44  1.0
  Fe  Fe1  3  0.0  0.0  0.6  1.0
  Sn  Sn2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.24  1.0

Fe Fe Fe Fe Sn Au
Fe Fe Fe Fe Sn Au 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o o 0 5 o o - 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o o o 1 5 o - o 2 3 o o o 2 4 o + + 2 5 o o o 2 5 - 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 - - - 4 5 - - o 4 5 o - - 4 5 - o - 
Fe4AuSn crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one Fe(2), two equivalent Fe(1), two equivalent Au(1), and one Sn(1) atom. The Fe(1)-Fe(2) bond length is 2.02 Å. Both Fe(1)-Fe(1) bond lengths are 1.17 Å. There is one shorter (2.55 Å) and one longer (2.72 Å) Fe(1)-Au(1) bond length. The Fe(1)-Sn(1) bond length is 2.57 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Fe(1), three equivalent Au(1), and three equivalent Sn(1) atoms. All Fe(2)-Au(1) bond lengths are 2.89 Å. All Fe(2)-Sn(1) bond lengths are 2.99 Å. Au(1) is bonded in a 13-coordinate geometry to three equivalent Fe(2), six equivalent Fe(1), and four equivalent Sn(1) atoms. There is one shorter (2.94 Å) and three longer (3.09 Å) Au(1)-Sn(1) bond lengths. Sn(1) is bonded in a 10-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and four equivalent Au(1) atoms.