The material structure described by Ta6Nb3Te2S3 crystallizes in the monoclinic P2_1/m space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 3-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to two equivalent Te(1) and two equivalent Te(2) atoms. In the third Ta site, Ta(3) is bonded in a distorted body-centered cubic geometry to two equivalent Ta(3), two equivalent Ta(4), two equivalent Ta(5), and two equivalent Ta(6) atoms. In the fourth Ta site, Ta(4) is bonded in a distorted single-bond geometry to two equivalent Ta(3), one Te(2), and one S(2) atom. In the fifth Ta site, Ta(5) is bonded in a distorted single-bond geometry to two equivalent Ta(3), one Te(1), and one S(1) atom. In the sixth Ta site, Ta(6) is bonded in an L-shaped geometry to two equivalent Ta(3) and two equivalent S(1) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to two equivalent S(3) and three equivalent S(1) atoms. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to two equivalent Te(2) and three equivalent S(2) atoms. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to two equivalent Te(1), one S(3), and two equivalent S(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Ta(5), two equivalent Ta(2), and two equivalent Nb(3) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Ta(4), two equivalent Ta(2), and two equivalent Nb(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 9-coordinate geometry to one Ta(1), one Ta(5), two equivalent Ta(6), two equivalent Nb(3), and three equivalent Nb(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ta(4), two equivalent Ta(1), and three equivalent Nb(2) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ta(1), one Nb(3), and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta6Nb3Te2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.440
_cell_length_b   12.359
_cell_length_c   13.653
_cell_angle_alpha   67.393
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   535.820
_cell_formula_units_Z   2
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  0.250  0.667  0.719  1.0
  Ta  Ta1  1  0.750  0.333  0.281  1.0
  Ta  Ta2  1  0.250  0.249  0.812  1.0
  Ta  Ta3  1  0.750  0.751  0.188  1.0
  Ta  Ta4  1  0.250  0.480  0.592  1.0
  Ta  Ta5  1  0.750  0.520  0.408  1.0
  Ta  Ta6  1  0.250  0.546  0.234  1.0
  Ta  Ta7  1  0.750  0.454  0.766  1.0
  Ta  Ta8  1  0.250  0.718  0.364  1.0
  Ta  Ta9  1  0.750  0.282  0.636  1.0
  Ta  Ta10  1  0.250  0.323  0.453  1.0
  Ta  Ta11  1  0.750  0.677  0.547  1.0
  Nb  Nb12  1  0.250  0.094  0.411  1.0
  Nb  Nb13  1  0.750  0.906  0.589  1.0
  Nb  Nb14  1  0.250  0.444  0.939  1.0
  Nb  Nb15  1  0.750  0.556  0.061  1.0
  Nb  Nb16  1  0.250  0.079  0.655  1.0
  Nb  Nb17  1  0.750  0.921  0.345  1.0
  Te  Te18  1  0.250  0.947  0.163  1.0
  Te  Te19  1  0.750  0.053  0.837  1.0
  Te  Te20  1  0.250  0.757  0.017  1.0
  Te  Te21  1  0.750  0.243  0.983  1.0
  S  S22  1  0.250  0.839  0.487  1.0
  S  S23  1  0.750  0.161  0.513  1.0
  S  S24  1  0.250  0.393  0.136  1.0
  S  S25  1  0.750  0.607  0.864  1.0
  S  S26  1  0.250  0.861  0.735  1.0
  S  S27  1  0.750  0.139  0.265  1.0
[/CIF]
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The material structure described by Ta6Nb3Te2S3 crystallizes in the monoclinic P2_1/m space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 3-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to two equivalent Te(1) and two equivalent Te(2) atoms. In the third Ta site, Ta(3) is bonded in a distorted body-centered cubic geometry to two equivalent Ta(3), two equivalent Ta(4), two equivalent Ta(5), and two equivalent Ta(6) atoms. In the fourth Ta site, Ta(4) is bonded in a distorted single-bond geometry to two equivalent Ta(3), one Te(2), and one S(2) atom. In the fifth Ta site, Ta(5) is bonded in a distorted single-bond geometry to two equivalent Ta(3), one Te(1), and one S(1) atom. In the sixth Ta site, Ta(6) is bonded in an L-shaped geometry to two equivalent Ta(3) and two equivalent S(1) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to two equivalent S(3) and three equivalent S(1) atoms. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to two equivalent Te(2) and three equivalent S(2) atoms. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to two equivalent Te(1), one S(3), and two equivalent S(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Ta(5), two equivalent Ta(2), and two equivalent Nb(3) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Ta(4), two equivalent Ta(2), and two equivalent Nb(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 9-coordinate geometry to one Ta(1), one Ta(5), two equivalent Ta(6), two equivalent Nb(3), and three equivalent Nb(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ta(4), two equivalent Ta(1), and three equivalent Nb(2) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ta(1), one Nb(3), and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta6Nb3Te2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.440
_cell_length_b   12.359
_cell_length_c   13.653
_cell_angle_alpha   67.393
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   535.820
_cell_formula_units_Z   2
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  0.250  0.667  0.719  1.0
  Ta  Ta1  1  0.750  0.333  0.281  1.0
  Ta  Ta2  1  0.250  0.249  0.812  1.0
  Ta  Ta3  1  0.750  0.751  0.188  1.0
  Ta  Ta4  1  0.250  0.480  0.592  1.0
  Ta  Ta5  1  0.750  0.520  0.408  1.0
  Ta  Ta6  1  0.250  0.546  0.234  1.0
  Ta  Ta7  1  0.750  0.454  0.766  1.0
  Ta  Ta8  1  0.250  0.718  0.364  1.0
  Ta  Ta9  1  0.750  0.282  0.636  1.0
  Ta  Ta10  1  0.250  0.323  0.453  1.0
  Ta  Ta11  1  0.750  0.677  0.547  1.0
  Nb  Nb12  1  0.250  0.094  0.411  1.0
  Nb  Nb13  1  0.750  0.906  0.589  1.0
  Nb  Nb14  1  0.250  0.444  0.939  1.0
  Nb  Nb15  1  0.750  0.556  0.061  1.0
  Nb  Nb16  1  0.250  0.079  0.655  1.0
  Nb  Nb17  1  0.750  0.921  0.345  1.0
  Te  Te18  1  0.250  0.947  0.163  1.0
  Te  Te19  1  0.750  0.053  0.837  1.0
  Te  Te20  1  0.250  0.757  0.017  1.0
  Te  Te21  1  0.750  0.243  0.983  1.0
  S  S22  1  0.250  0.839  0.487  1.0
  S  S23  1  0.750  0.161  0.513  1.0
  S  S24  1  0.250  0.393  0.136  1.0
  S  S25  1  0.750  0.607  0.864  1.0
  S  S26  1  0.250  0.861  0.735  1.0
  S  S27  1  0.750  0.139  0.265  1.0
[/CIF]
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