data_Te4IrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4IrAu
_chemical_formula_sum   'Te4 Ir1 Au1'
_cell_volume   159.27
_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
  Te  Te2  1  0.38  0.38  0.23  1.0
  Te  Te3  1  0.38  0.23  0.38  1.0
  Te  Te4  1  0.23  0.38  0.38  1.0
  Te  Te5  1  0.23  0.23  0.23  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.45  0.45  0.45  1.0

data_Te4IrAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   14.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Te4IrAu
_chemical_formula_sum   'Te12 Ir3 Au3'
_cell_volume   477.8
_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
  Te  Te0  9  0.1  0.05  0.67  1.0
  Te  Te1  3  0.0  0.0  0.77  1.0
  Ir  Ir2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.55  1.0

Te Te Te Te Ir Au
Te Te Te Te Ir Au 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + o o 0 4 o + o 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + o o 1 4 o o + 1 5 o o o 2 3 o o o 2 4 o + o 2 4 o o + 2 5 o o o 3 4 o + o 3 4 + o o 3 4 o o + 3 4 o o o 4 5 - o o 4 5 o - o 4 5 o o - 
IrAuTe4 crystallizes in the trigonal R3m space group. Ir(1) is bonded to one Te(2) and six equivalent Te(1) atoms to form distorted corner-sharing IrTe7 hexagonal pyramids. The Ir(1)-Te(2) bond length is 3.36 Å. All Ir(1)-Te(1) bond lengths are 3.28 Å. Au(1) is bonded in a 3-coordinate geometry to three equivalent Te(1) atoms. All Au(1)-Te(1) bond lengths are 1.95 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 2-coordinate geometry to two equivalent Ir(1), one Au(1), one Te(2), and two equivalent Te(1) atoms. The Te(1)-Te(2) bond length is 1.62 Å. Both Te(1)-Te(1) bond lengths are 0.94 Å. In the second Te site, Te(2) is bonded in a distorted rectangular see-saw-like geometry to one Ir(1) and three equivalent Te(1) atoms.