data_TaIn2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIn2Te
_chemical_formula_sum   'Ta1 In2 Te1'
_cell_volume   97.4
_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  0.65  0.65  0.65  1.0
  In  In0  1  0.48  0.48  0.48  1.0
  In  In1  1  0.83  0.83  0.83  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_TaIn2Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaIn2Te
_chemical_formula_sum   'Ta3 In6 Te3'
_cell_volume   292.19
_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
  Ta  Ta0  3  0.0  0.0  0.35  1.0
  In  In1  3  0.0  0.0  0.17  1.0
  In  In2  3  0.0  0.0  0.52  1.0
  Te  Te3  3  0.0  0.0  -0.0  1.0

Ta In In Te
Ta In In Te 0 1 o o o 0 2 o o o 2 3 + + + 
TaIn2Te crystallizes in the trigonal R3m space group. Ta(1) is bonded to one In(1), one In(2), and three equivalent Te(1) atoms to form distorted TaIn2Te3 trigonal bipyramids that share corners with six equivalent Ta(1)In2Te3 trigonal bipyramids and  a cornercorner with one Te(1)Ta3In trigonal pyramid. The Ta(1)-In(1) bond length is 2.20 Å. The Ta(1)-In(2) bond length is 2.20 Å. All Ta(1)-Te(1) bond lengths are 2.99 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a single-bond geometry to one Ta(1) atom. In the second In site, In(2) is bonded in a linear geometry to one Ta(1) and one Te(1) atom. The In(2)-Te(1) bond length is 2.20 Å. Te(1) is bonded to three equivalent Ta(1) and one In(2) atom to form distorted TeTa3In trigonal pyramids that share  a cornercorner with one Ta(1)In2Te3 trigonal bipyramid and corners with six equivalent Te(1)Ta3In trigonal pyramids.