data_Tl2FeTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   4.86
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeTe
_chemical_formula_sum   'Tl2 Fe1 Te1'
_cell_volume   106.21
_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  0.68  0.43  0.01  1.0
  Tl  Tl3  1  0.68  0.43  0.52  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.0  0.26  1.0

data_Tl2FeTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.86
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeTe
_chemical_formula_sum   'Tl2 Fe1 Te1'
_cell_volume   106.21
_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  Tl0  1  0.68  0.43  0.01  1.0
  Tl  Tl1  1  0.68  0.43  0.52  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.26  1.0

Tl Tl Fe Te
Tl Tl Fe Te 0 2 o o o 0 2 + o o 0 2 + + o 0 3 + o o 0 1 o o o 0 1 o o - 1 3 o o o 1 3 + o o 1 3 + + o 1 1 + o o 2 3 o o o 
FeTl2Te crystallizes in the triclinic P1 space group. Fe(1) is bonded in a 1-coordinate geometry to one Tl(1) and one Te(1) atom. The Fe(1)-Tl(1) bond length is 2.35 Å. The Fe(1)-Te(1) bond length is 1.73 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 1-coordinate geometry to one Fe(1) and two equivalent Tl(2) atoms. There is one shorter (3.25 Å) and one longer (3.28 Å) Tl(1)-Tl(2) bond length. In the second Tl site, Tl(2) is bonded in a 7-coordinate geometry to two equivalent Tl(1), two equivalent Tl(2), and three equivalent Te(1) atoms. Both Tl(2)-Tl(2) bond lengths are 3.35 Å. There are a spread of Tl(2)-Te(1) bond distances ranging from 2.86-3.48 Å. Te(1) is bonded in a distorted single-bond geometry to one Fe(1) and three equivalent Tl(2) atoms.