data_TlSi2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSi2Te
_chemical_formula_sum   'Tl1 Si2 Te1'
_cell_volume   89.86
_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  0.56  0.56  0.56  1.0
  Si  Si0  1  0.33  0.33  0.33  1.0
  Si  Si1  1  0.78  0.78  0.78  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0

data_TlSi2Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlSi2Te
_chemical_formula_sum   'Tl3 Si6 Te3'
_cell_volume   269.57
_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  0.44  1.0
  Si  Si1  3  0.0  0.0  0.22  1.0
  Si  Si2  3  0.0  0.0  0.67  1.0
  Te  Te3  3  0.0  0.0  0.0  1.0

Tl Si Si Te
TlSi2Te is Heusler structured and crystallizes in the trigonal R3m space group. Tl(1) is bonded in a 11-coordinate geometry to four equivalent Si(1), four equivalent Si(2), and three equivalent Te(1) atoms. There is one shorter (2.74 Å) and three longer (3.21 Å) Tl(1)-Si(1) bond lengths. There is one shorter (2.74 Å) and three longer (3.21 Å) Tl(1)-Si(2) bond lengths. All Tl(1)-Te(1) bond lengths are 3.21 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to four equivalent Tl(1) and three equivalent Te(1) atoms. All Si(1)-Te(1) bond lengths are 2.90 Å. In the second Si site, Si(2) is bonded in a distorted linear geometry to four equivalent Tl(1) and four equivalent Te(1) atoms. There is one shorter (2.74 Å) and three longer (3.21 Å) Si(2)-Te(1) bond lengths. Te(1) is bonded in a 10-coordinate geometry to three equivalent Tl(1), three equivalent Si(1), and four equivalent Si(2) atoms.