data_Fe4AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4AuBr
_chemical_formula_sum   'Fe4 Au1 Br1'
_cell_volume   90.65
_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  Fe2  1  0.45  0.45  0.69  1.0
  Fe  Fe3  1  0.45  0.69  0.45  1.0
  Fe  Fe4  1  0.69  0.45  0.45  1.0
  Fe  Fe5  1  0.69  0.69  0.69  1.0
  Au  Au0  1  0.35  0.35  0.35  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Fe4AuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe4AuBr
_chemical_formula_sum   'Fe12 Au3 Br3'
_cell_volume   271.95
_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  0.08  0.16  0.47  1.0
  Fe  Fe1  3  0.0  0.0  0.31  1.0
  Au  Au2  3  0.0  0.0  0.65  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Fe Fe Fe Fe Au Br
Fe4AuBr crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Fe(2), two equivalent Fe(1), two equivalent Au(1), and three equivalent Br(1) atoms. The Fe(1)-Fe(2) bond length is 2.10 Å. Both Fe(1)-Fe(1) bond lengths are 1.21 Å. There is one shorter (2.30 Å) and one longer (2.93 Å) Fe(1)-Au(1) bond length. There are two shorter (3.16 Å) and one longer (3.24 Å) Fe(1)-Br(1) bond length. 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 Br(1) atoms. All Fe(2)-Au(1) bond lengths are 2.91 Å. All Fe(2)-Br(1) bond lengths are 2.92 Å. Au(1) is bonded to three equivalent Fe(2), six equivalent Fe(1), and three equivalent Br(1) atoms to form a mixture of edge and corner-sharing AuFe9Br3 cuboctahedra. All Au(1)-Br(1) bond lengths are 2.92 Å. Br(1) is bonded in a 15-coordinate geometry to three equivalent Fe(2), nine equivalent Fe(1), and three equivalent Au(1) atoms.