data_TlFeNiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeNiAu
_chemical_formula_sum   'Tl1 Fe1 Ni1 Au1'
_cell_volume   65.44
_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
  Tl  Tl3  1  0.8  0.8  0.8  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.6  0.6  0.6  1.0
  Au  Au0  1  0.2  0.2  0.2  1.0

data_TlFeNiAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlFeNiAu
_chemical_formula_sum   'Tl3 Fe3 Ni3 Au3'
_cell_volume   196.31
_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
  Tl  Tl0  3  0.0  0.0  0.2  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.4  1.0
  Au  Au3  3  0.0  0.0  0.8  1.0

Tl Fe Ni Au
Tl Fe Ni Au 0 2 o o o 0 2 o + o 0 2 + o o 0 2 o o + 0 3 o + + 0 3 + o + 0 3 + + o 0 1 + + + 1 2 - - o 1 2 - o - 1 2 o - - 1 3 o o o 1 3 o o - 1 3 - o o 1 3 o - o 2 3 o o + 2 3 o + o 2 3 + o o 
FeNiAuTl crystallizes in the trigonal R3m space group. Fe(1) is bonded in a distorted linear geometry to three equivalent Ni(1), one Au(1), and one Tl(1) atom. All Fe(1)-Ni(1) bond lengths are 2.72 Å. The Fe(1)-Au(1) bond length is 2.20 Å. The Fe(1)-Tl(1) bond length is 2.24 Å. Ni(1) is bonded in a 10-coordinate geometry to three equivalent Fe(1), three equivalent Au(1), and four equivalent Tl(1) atoms. All Ni(1)-Au(1) bond lengths are 2.72 Å. There is one shorter (2.20 Å) and three longer (3.01 Å) Ni(1)-Tl(1) bond lengths. Au(1) is bonded in a 1-coordinate geometry to one Fe(1), three equivalent Ni(1), and three equivalent Tl(1) atoms. All Au(1)-Tl(1) bond lengths are 2.72 Å. Tl(1) is bonded in a 5-coordinate geometry to one Fe(1), four equivalent Ni(1), and three equivalent Au(1) atoms.