data_TaFe2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   3.14
_cell_angle_alpha   90.95
_cell_angle_beta   90.95
_cell_angle_gamma   99.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Te
_chemical_formula_sum   'Ta1 Fe2 Te1'
_cell_volume   59.61
_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
  Ta  Ta2  1  0.84  0.0  0.0  1.0
  Fe  Fe0  1  0.38  0.33  0.57  1.0
  Fe  Fe1  1  0.38  0.67  0.57  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_TaFe2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   99.43
_cell_angle_beta   90.95
_cell_angle_gamma   90.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Te
_chemical_formula_sum   'Ta1 Fe2 Te1'
_cell_volume   59.61
_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
  Ta  Ta0  1  -0.0  0.84  0.0  1.0
  Fe  Fe1  1  0.57  0.38  0.33  1.0
  Fe  Fe2  1  0.57  0.38  0.67  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

Ta Fe Fe Te
Ta Fe Fe Te 0 3 + o o 1 2 o o o 
TaFe2Te crystallizes in the triclinic P1 space group. Ta(1) is bonded in a single-bond geometry to two equivalent Fe(2) and one Te(1) atom. There is one shorter (2.62 Å) and one longer (2.92 Å) Ta(1)-Fe(2) bond length. The Ta(1)-Te(1) bond length is 0.71 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Fe(2) and two equivalent Te(1) atoms. The Fe(1)-Fe(2) bond length is 1.53 Å. There is one shorter (2.45 Å) and one longer (2.65 Å) Fe(1)-Te(1) bond length. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to two equivalent Ta(1), one Fe(1), and two equivalent Te(1) atoms. There is one shorter (2.73 Å) and one longer (2.96 Å) Fe(2)-Te(1) bond length. Te(1) is bonded in a single-bond geometry to one Ta(1), two equivalent Fe(1), and two equivalent Fe(2) atoms.