data_ThTeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThTeAu2
_chemical_formula_sum   'Th1 Te1 Au2'
_cell_volume   97.01
_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
  Th  Th3  1  0.65  0.65  0.65  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.47  0.47  0.47  1.0
  Au  Au1  1  0.82  0.82  0.82  1.0

data_ThTeAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ThTeAu2
_chemical_formula_sum   'Th3 Te3 Au6'
_cell_volume   291.02
_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
  Th  Th0  3  0.0  0.0  0.35  1.0
  Te  Te1  3  0.0  0.0  0.0  1.0
  Au  Au2  3  0.0  0.0  0.18  1.0
  Au  Au3  3  0.0  0.0  0.53  1.0

Th Te Au Au
Th Te Au Au 0 2 o o o 0 3 o o o 1 3 - - - 
ThAu2Te crystallizes in the trigonal R3m space group. Th(1) is bonded in a distorted linear geometry to one Au(1), one Au(2), and three equivalent Te(1) atoms. The Th(1)-Au(1) bond length is 2.23 Å. The Th(1)-Au(2) bond length is 2.23 Å. All Th(1)-Te(1) bond lengths are 2.99 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a single-bond geometry to one Th(1) atom. In the second Au site, Au(2) is bonded in a distorted linear geometry to one Th(1) and one Te(1) atom. The Au(2)-Te(1) bond length is 2.23 Å. Te(1) is bonded to three equivalent Th(1) and one Au(2) atom to form distorted corner-sharing TeTh3Au trigonal pyramids.