data_TaInTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaInTe2
_chemical_formula_sum   'Ta1 In1 Te2'
_cell_volume   101.63
_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  Ta1  1  0.0  0.0  0.26  1.0
  In  In0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.73  0.73  0.91  1.0
  Te  Te3  1  0.73  0.73  0.6  1.0

data_TaInTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaInTe2
_chemical_formula_sum   'Ta2 In2 Te4'
_cell_volume   203.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.26  1.0
  In  In1  2  0.0  0.0  0.0  1.0
  Te  Te2  2  0.23  0.5  0.6  1.0
  Te  Te3  2  0.23  0.5  0.91  1.0

Ta In Te Te
Ta In Te Te 0 1 o o o 0 3 - - o 1 2 - - - 2 3 o o o 3 3 + o o 3 3 o + o 
TaInTe2 crystallizes in the monoclinic Cm space group. Ta(1) is bonded in a 2-coordinate geometry to one In(1) and one Te(2) atom. The Ta(1)-In(1) bond length is 2.17 Å. The Ta(1)-Te(2) bond length is 3.24 Å. In(1) is bonded in a 4-coordinate geometry to one Ta(1) and three equivalent Te(1) atoms. There is one shorter (1.54 Å) and two longer (2.80 Å) In(1)-Te(1) bond lengths. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to three equivalent In(1) and one Te(2) atom. The Te(1)-Te(2) bond length is 2.61 Å. In the second Te site, Te(2) is bonded in a distorted bent 150 degrees geometry to one Ta(1) and one Te(1) atom.