data_Te2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2AuBr
_chemical_formula_sum   'Te2 Au1 Br1'
_cell_volume   101.38
_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  0.55  0.55  0.55  1.0
  Te  Te3  1  0.7  0.7  0.7  1.0
  Au  Au0  1  0.85  0.85  0.85  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Te2AuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Te2AuBr
_chemical_formula_sum   'Te6 Au3 Br3'
_cell_volume   304.14
_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  3  0.0  0.0  0.3  1.0
  Te  Te1  3  0.0  0.0  0.45  1.0
  Au  Au2  3  0.0  0.0  0.15  1.0
  Br  Br3  3  0.0  0.0  1.0  1.0

Te Te Au Br
AuTe2Br crystallizes in the trigonal R3m space group. Au(1) is bonded in a distorted linear geometry to one Te(2), three equivalent Te(1), and one Br(1) atom. The Au(1)-Te(2) bond length is 1.92 Å. All Au(1)-Te(1) bond lengths are 3.05 Å. The Au(1)-Br(1) bond length is 1.92 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Au(1) and one Te(2) atom to form distorted corner-sharing TeTeAu3 trigonal pyramids. The Te(1)-Te(2) bond length is 1.92 Å. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to one Au(1), one Te(1), and three equivalent Br(1) atoms. All Te(2)-Br(1) bond lengths are 3.05 Å. Br(1) is bonded in a distorted single-bond geometry to one Au(1) and three equivalent Te(2) atoms.