data_LaFe4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe4Au
_chemical_formula_sum   'La1 Fe4 Au1'
_cell_volume   95.36
_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
  La  La5  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.52  0.73  0.52  1.0
  Fe  Fe2  1  0.73  0.52  0.52  1.0
  Fe  Fe3  1  0.73  0.73  0.73  1.0
  Fe  Fe4  1  0.52  0.52  0.73  1.0
  Au  Au0  1  0.44  0.44  0.44  1.0

data_LaFe4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaFe4Au
_chemical_formula_sum   'La3 Fe12 Au3'
_cell_volume   286.07
_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
  La  La0  3  0.0  0.0  0.0  1.0
  Fe  Fe1  9  0.07  0.14  0.41  1.0
  Fe  Fe2  3  0.0  0.0  0.27  1.0
  Au  Au3  3  0.0  0.0  0.56  1.0

La Fe Fe Fe Fe Au
La Fe Fe Fe Fe Au 0 3 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - - o 0 2 - o - 0 1 - - o 0 1 o - - 0 4 - o - 0 4 o - - 0 5 - o o 0 5 o - o 0 5 o o - 1 4 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 4 5 o o o 
LaFe4Au crystallizes in the trigonal R3m space group. La(1) is bonded in a 13-coordinate geometry to four equivalent Fe(2), six equivalent Fe(1), and three equivalent Au(1) atoms. There are three shorter (3.07 Å) and one longer (3.39 Å) La(1)-Fe(2) bond length. All La(1)-Fe(1) bond lengths are 2.87 Å. All La(1)-Au(1) bond lengths are 3.25 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Fe(2), two equivalent Fe(1), and two equivalent Au(1) atoms. The Fe(1)-Fe(2) bond length is 1.85 Å. Both Fe(1)-Fe(1) bond lengths are 1.07 Å. There is one shorter (2.01 Å) and one longer (3.27 Å) Fe(1)-Au(1) bond length. In the second Fe site, Fe(2) is bonded in a 10-coordinate geometry to four equivalent La(1), three equivalent Fe(1), and three equivalent Au(1) atoms. All Fe(2)-Au(1) bond lengths are 3.01 Å. Au(1) is bonded in a 12-coordinate geometry to three equivalent La(1), three equivalent Fe(2), and six equivalent Fe(1) atoms.