data_TlFeTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeTe
_chemical_formula_sum   'Tl1 Fe1 Te1'
_cell_volume   87.23
_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  0.52  0.52  0.52  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.76  0.76  0.76  1.0

data_TlFeTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlFeTe
_chemical_formula_sum   'Tl3 Fe3 Te3'
_cell_volume   261.69
_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  0.48  1.0
  Fe  Fe1  3  0.0  0.0  -0.0  1.0
  Te  Te2  3  0.0  0.0  0.24  1.0

Tl Fe Te
FeTlTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Fe(1) is bonded in a 7-coordinate geometry to three equivalent Tl(1) and four equivalent Te(1) atoms. All Fe(1)-Tl(1) bond lengths are 3.39 Å. There is one shorter (2.93 Å) and three longer (3.09 Å) Fe(1)-Te(1) bond lengths. Tl(1) is bonded to three equivalent Fe(1) and four equivalent Te(1) atoms to form a mixture of distorted corner and edge-sharing TlFe3Te4 tetrahedra. There is one shorter (2.93 Å) and three longer (3.09 Å) Tl(1)-Te(1) bond lengths. Te(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Tl(1) atoms.