data_TlTeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTeAs
_chemical_formula_sum   'Tl1 Te1 As1'
_cell_volume   93.21
_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  Tl2  1  0.4  0.4  0.4  1.0
  Te  Te1  1  0.8  0.8  0.8  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_TlTeAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlTeAs
_chemical_formula_sum   'Tl3 Te3 As3'
_cell_volume   279.64
_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  0.6  1.0
  Te  Te1  3  0.0  0.0  0.2  1.0
  As  As2  3  0.0  0.0  0.0  1.0

Tl Te As
Tl Te As 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 + + + 
TlAsTe crystallizes in the trigonal R3m space group. Tl(1) is bonded in a distorted hexagonal planar geometry to three equivalent As(1) and three equivalent Te(1) atoms. All Tl(1)-As(1) bond lengths are 3.05 Å. All Tl(1)-Te(1) bond lengths are 3.06 Å. As(1) is bonded to three equivalent Tl(1) and one Te(1) atom to form AsTl3Te tetrahedra that share corners with three equivalent Te(1)Tl3As tetrahedra, corners with six equivalent As(1)Tl3Te tetrahedra, and edges with three equivalent Te(1)Tl3As tetrahedra. The As(1)-Te(1) bond length is 2.50 Å. Te(1) is bonded to three equivalent Tl(1) and one As(1) atom to form TeTl3As tetrahedra that share corners with three equivalent As(1)Tl3Te tetrahedra, corners with six equivalent Te(1)Tl3As tetrahedra, and edges with three equivalent As(1)Tl3Te tetrahedra.