data_TaTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   19.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTe3
_chemical_formula_sum   'Ta6 Te18'
_cell_volume   674.83
_cell_formula_units_Z   6
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  0.0  0.75  1.0
  Ta  Ta1  1  0.0  0.0  0.26  1.0
  Ta  Ta2  1  0.2  0.85  0.45  1.0
  Ta  Ta3  1  0.2  0.85  0.07  1.0
  Ta  Ta4  1  0.0  0.7  0.94  1.0
  Ta  Ta5  1  0.0  0.7  0.56  1.0
  Te  Te6  1  0.0  0.48  0.75  1.0
  Te  Te7  1  0.45  0.8  0.75  1.0
  Te  Te8  1  0.55  0.8  0.75  1.0
  Te  Te9  1  0.2  0.06  0.26  1.0
  Te  Te10  1  0.75  0.74  0.26  1.0
  Te  Te11  1  0.65  0.74  0.26  1.0
  Te  Te12  1  0.2  0.74  0.66  1.0
  Te  Te13  1  0.56  0.9  0.66  1.0
  Te  Te14  1  0.84  0.9  0.66  1.0
  Te  Te15  1  0.2  0.74  0.85  1.0
  Te  Te16  1  0.56  0.9  0.85  1.0
  Te  Te17  1  0.84  0.9  0.85  1.0
  Te  Te18  1  0.0  0.8  0.35  1.0
  Te  Te19  1  0.64  0.64  0.35  1.0
  Te  Te20  1  0.36  0.64  0.35  1.0
  Te  Te21  1  0.0  0.8  0.17  1.0
  Te  Te22  1  0.64  0.64  0.17  1.0
  Te  Te23  1  0.36  0.64  0.17  1.0

data_TaTe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   19.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTe3
_chemical_formula_sum   'Ta6 Te18'
_cell_volume   674.83
_cell_formula_units_Z   6
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  0.0  0.26  1.0
  Ta  Ta1  1  0.0  0.0  0.75  1.0
  Ta  Ta2  1  0.0  0.7  0.56  1.0
  Ta  Ta3  1  0.0  0.7  0.94  1.0
  Ta  Ta4  1  0.2  0.85  0.07  1.0
  Ta  Ta5  1  0.2  0.85  0.45  1.0
  Te  Te6  1  0.0  0.8  0.17  1.0
  Te  Te7  1  0.0  0.8  0.35  1.0
  Te  Te8  1  0.0  0.48  0.75  1.0
  Te  Te9  1  0.2  0.06  0.26  1.0
  Te  Te10  1  0.2  0.74  0.66  1.0
  Te  Te11  1  0.2  0.74  0.85  1.0
  Te  Te12  1  0.36  0.64  0.17  1.0
  Te  Te13  1  0.36  0.64  0.35  1.0
  Te  Te14  1  0.45  0.8  0.75  1.0
  Te  Te15  1  0.55  0.8  0.75  1.0
  Te  Te16  1  0.56  0.9  0.66  1.0
  Te  Te17  1  0.56  0.9  0.85  1.0
  Te  Te18  1  0.64  0.64  0.17  1.0
  Te  Te19  1  0.64  0.64  0.35  1.0
  Te  Te20  1  0.65  0.74  0.26  1.0
  Te  Te21  1  0.75  0.74  0.26  1.0
  Te  Te22  1  0.84  0.9  0.66  1.0
  Te  Te23  1  0.84  0.9  0.85  1.0

Ta Ta Ta Ta Ta Ta Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te
Ta Ta Ta Ta Ta Ta Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te 0 14 - - o 0 17 - - o 1 9 o o o 1 18 o - o 1 21 o - o 2 18 o o o 2 5 o o o 3 21 o o o 4 15 o o o 5 12 o o o 6 12 o o o 6 15 o o o 6 7 o o o 7 8 o o o 7 12 o o o 7 13 o o o 7 15 o o o 7 16 o o o 8 13 o o o 8 16 o o o 9 18 o - o 9 21 o - o 10 11 o o o 10 18 + o o 10 19 o o o 10 21 + o o 10 22 o o o 11 19 o o o 11 22 o o o 12 13 o o o 13 14 o o o 15 16 o o o 16 17 o o o 18 19 - o o 19 20 o o o 21 22 - o o 22 23 o o o 
TaTe3 crystallizes in the triclinic P1 space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Te(12), one Te(9), and two equivalent Te(1) atoms. The Ta(1)-Te(12) bond length is 2.01 Å. The Ta(1)-Te(9) bond length is 2.01 Å. There is one shorter (3.10 Å) and one longer (3.31 Å) Ta(1)-Te(1) bond length. In the second Ta site, Ta(2) is bonded in a 2-coordinate geometry to one Te(13), one Te(16), one Te(4), and one Te(5) atom. The Ta(2)-Te(13) bond length is 2.21 Å. The Ta(2)-Te(16) bond length is 2.21 Å. The Ta(2)-Te(4) bond length is 1.14 Å. The Ta(2)-Te(5) bond length is 1.63 Å. In the third Ta site, Ta(3) is bonded in a 3-coordinate geometry to one Ta(6), one Te(13), and one Te(15) atom. The Ta(3)-Ta(6) bond length is 2.46 Å. The Ta(3)-Te(13) bond length is 2.14 Å. The Ta(3)-Te(15) bond length is 2.69 Å. In the fourth Ta site, Ta(4) is bonded in a 3-coordinate geometry to one Ta(5), one Te(16), and one Te(18) atom. The Ta(4)-Ta(5) bond length is 2.68 Å. The Ta(4)-Te(16) bond length is 2.14 Å. The Ta(4)-Te(18) bond length is 2.69 Å. In the fifth Ta site, Ta(5) is bonded in a 3-coordinate geometry to one Ta(4), one Te(10), and one Te(12) atom. The Ta(5)-Te(10) bond length is 2.14 Å. The Ta(5)-Te(12) bond length is 2.69 Å. In the sixth Ta site, Ta(6) is bonded in a 3-coordinate geometry to one Ta(3), one Te(7), and one Te(9) atom. The Ta(6)-Te(7) bond length is 2.14 Å. The Ta(6)-Te(9) bond length is 2.69 Å. There are sixteen inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to two equivalent Ta(1), one Te(10), one Te(2), and one Te(7) atom. The Te(1)-Te(10) bond length is 2.36 Å. The Te(1)-Te(2) bond length is 2.58 Å. The Te(1)-Te(7) bond length is 2.36 Å. In the second Te site, Te(2) is bonded in a single-bond geometry to one Te(1); one Te(3); and two equivalent Te(8,11) atoms. The Te(2)-Te(3) bond length is 0.61 Å. Both Te(2)-Te(8,11) bond lengths are 1.92 Å. In the third Te site, Te(3) is bonded in a distorted single-bond geometry to one Te(2) and two equivalent Te(8,11) atoms. Both Te(3)-Te(8,11) bond lengths are 1.90 Å. In the fourth Te site, Te(4) is bonded in a single-bond geometry to one Ta(2) atom. In the fifth Te site, Te(5) is bonded in a bent 120 degrees geometry to one Ta(2); one Te(6); and two equivalent Te(14,17) atoms. The Te(5)-Te(6) bond length is 0.61 Å. Both Te(5)-Te(14,17) bond lengths are 1.92 Å. In the sixth Te site, Te(6) is bonded in a single-bond geometry to one Te(5) and two equivalent Te(14,17) atoms. Both Te(6)-Te(14,17) bond lengths are 1.90 Å. In the seventh Te site, Te(7) is bonded in a distorted single-bond geometry to one Ta(6); one Te(1); and one Te(8,11) atom. The Te(7)-Te(8,11) bond length is 1.99 Å. In the eighth Te site, Te(8,11) is bonded in a 4-coordinate geometry to one Te(2), one Te(3), one Te(7), and one Te(9) atom. The Te(8,11)-Te(9) bond length is 1.83 Å. In the ninth Te site, Te(9) is bonded in a distorted single-bond geometry to one Ta(1); one Ta(6); and one Te(8,11) atom. In the tenth Te site, Te(10) is bonded in a distorted single-bond geometry to one Ta(5); one Te(1); and one Te(8,11) atom. The Te(10)-Te(8,11) bond length is 1.99 Å. In the eleventh Te site, Te(12) is bonded in a distorted single-bond geometry to one Ta(1); one Ta(5); and one Te(8,11) atom. The Te(12)-Te(8,11) bond length is 1.83 Å. In the twelfth Te site, Te(13) is bonded in a 2-coordinate geometry to one Ta(2); one Ta(3); and one Te(14,17) atom. The Te(13)-Te(14,17) bond length is 1.99 Å. In the thirteenth Te site, Te(14,17) is bonded in a 4-coordinate geometry to one Te(13), one Te(15), one Te(5), and one Te(6) atom. The Te(14,17)-Te(15) bond length is 1.83 Å. In the fourteenth Te site, Te(15) is bonded in a 2-coordinate geometry to one Ta(3) and one Te(14,17) atom. In the fifteenth Te site, Te(16) is bonded in a 2-coordinate geometry to one Ta(2); one Ta(4); and one Te(14,17) atom. The Te(16)-Te(14,17) bond length is 1.99 Å. In the sixteenth Te site, Te(18) is bonded in a 2-coordinate geometry to one Ta(4) and one Te(14,17) atom. The Te(18)-Te(14,17) bond length is 1.83 Å.