The compound described by Ta6S crystallizes in the monoclinic C2/c space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the second Ta site, Ta(2) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. In the third Ta site, Ta(3) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the fourth Ta site, Ta(4) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. In the fifth Ta site, Ta(5) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the sixth Ta site, Ta(6) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), two equivalent Ta(4), two equivalent Ta(5), and two equivalent Ta(6) atoms to form a mixture of corner and face-sharing TaTa12 cuboctahedra. S(1) is bonded in a 7-coordinate geometry to one Ta(1), one Ta(3), one Ta(5), two equivalent Ta(2), and two equivalent Ta(4) atoms. is represented by the CIF file [CIF]
data_Ta6S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   7.582
_cell_length_c   13.359
_cell_angle_alpha   85.550
_cell_angle_beta   78.595
_cell_angle_gamma   69.613
_symmetry_Int_Tables_number   1
_cell_volume   491.525
_cell_formula_units_Z   4
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  0.002  0.224  0.454  1.0
  Ta  Ta1  1  0.680  0.276  0.046  1.0
  Ta  Ta2  1  0.998  0.776  0.546  1.0
  Ta  Ta3  1  0.320  0.724  0.954  1.0
  Ta  Ta4  1  0.401  0.468  0.406  1.0
  Ta  Ta5  1  0.274  0.032  0.094  1.0
  Ta  Ta6  1  0.599  0.532  0.594  1.0
  Ta  Ta7  1  0.726  0.968  0.906  1.0
  Ta  Ta8  1  0.816  0.898  0.174  1.0
  Ta  Ta9  1  0.889  0.602  0.326  1.0
  Ta  Ta10  1  0.184  0.102  0.826  1.0
  Ta  Ta11  1  0.111  0.398  0.674  1.0
  Ta  Ta12  1  0.642  0.025  0.397  1.0
  Ta  Ta13  1  0.064  0.475  0.103  1.0
  Ta  Ta14  1  0.358  0.975  0.603  1.0
  Ta  Ta15  1  0.936  0.525  0.897  1.0
  Ta  Ta16  1  0.213  0.895  0.317  1.0
  Ta  Ta17  1  0.426  0.605  0.183  1.0
  Ta  Ta18  1  0.787  0.105  0.683  1.0
  Ta  Ta19  1  0.574  0.395  0.817  1.0
  Ta  Ta20  1  0.159  0.744  0.752  1.0
  Ta  Ta21  1  0.654  0.756  0.748  1.0
  Ta  Ta22  1  0.841  0.256  0.248  1.0
  Ta  Ta23  1  0.346  0.244  0.252  1.0
  S  S24  1  0.522  0.239  0.544  1.0
  S  S25  1  0.305  0.261  0.956  1.0
  S  S26  1  0.478  0.761  0.456  1.0
  S  S27  1  0.695  0.739  0.044  1.0
[/CIF]
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The compound described by Ta6S crystallizes in the monoclinic C2/c space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the second Ta site, Ta(2) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. In the third Ta site, Ta(3) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the fourth Ta site, Ta(4) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. In the fifth Ta site, Ta(5) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the sixth Ta site, Ta(6) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), two equivalent Ta(4), two equivalent Ta(5), and two equivalent Ta(6) atoms to form a mixture of corner and face-sharing TaTa12 cuboctahedra. S(1) is bonded in a 7-coordinate geometry to one Ta(1), one Ta(3), one Ta(5), two equivalent Ta(2), and two equivalent Ta(4) atoms. is represented by the CIF file [CIF]
data_Ta6S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   7.582
_cell_length_c   13.359
_cell_angle_alpha   85.550
_cell_angle_beta   78.595
_cell_angle_gamma   69.613
_symmetry_Int_Tables_number   1
_cell_volume   491.525
_cell_formula_units_Z   4
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  0.002  0.224  0.454  1.0
  Ta  Ta1  1  0.680  0.276  0.046  1.0
  Ta  Ta2  1  0.998  0.776  0.546  1.0
  Ta  Ta3  1  0.320  0.724  0.954  1.0
  Ta  Ta4  1  0.401  0.468  0.406  1.0
  Ta  Ta5  1  0.274  0.032  0.094  1.0
  Ta  Ta6  1  0.599  0.532  0.594  1.0
  Ta  Ta7  1  0.726  0.968  0.906  1.0
  Ta  Ta8  1  0.816  0.898  0.174  1.0
  Ta  Ta9  1  0.889  0.602  0.326  1.0
  Ta  Ta10  1  0.184  0.102  0.826  1.0
  Ta  Ta11  1  0.111  0.398  0.674  1.0
  Ta  Ta12  1  0.642  0.025  0.397  1.0
  Ta  Ta13  1  0.064  0.475  0.103  1.0
  Ta  Ta14  1  0.358  0.975  0.603  1.0
  Ta  Ta15  1  0.936  0.525  0.897  1.0
  Ta  Ta16  1  0.213  0.895  0.317  1.0
  Ta  Ta17  1  0.426  0.605  0.183  1.0
  Ta  Ta18  1  0.787  0.105  0.683  1.0
  Ta  Ta19  1  0.574  0.395  0.817  1.0
  Ta  Ta20  1  0.159  0.744  0.752  1.0
  Ta  Ta21  1  0.654  0.756  0.748  1.0
  Ta  Ta22  1  0.841  0.256  0.248  1.0
  Ta  Ta23  1  0.346  0.244  0.252  1.0
  S  S24  1  0.522  0.239  0.544  1.0
  S  S25  1  0.305  0.261  0.956  1.0
  S  S26  1  0.478  0.761  0.456  1.0
  S  S27  1  0.695  0.739  0.044  1.0
[/CIF]
.