The structure described by Ti7S12 crystallizes in the triclinic P-1 space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(11), one S(2), one S(5), one S(9), and two equivalent S(10) atoms to form a mixture of edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to one S(10), one S(12), one S(2), one S(3), one S(8), and one S(9) atom to form a mixture of edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 6-48°. In the third Ti site, Ti(3) is bonded to one S(1), one S(6), two equivalent S(12), and two equivalent S(3) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Ti site, Ti(4) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fifth Ti site, Ti(5) is bonded to one S(1), one S(3), one S(6), one S(8), and two equivalent S(7) atoms to form edge-sharing TiS6 octahedra. In the sixth Ti site, Ti(6) is bonded to one S(10), one S(11), one S(4), one S(5), and two equivalent S(9) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the seventh Ti site, Ti(7) is bonded to one S(1), one S(12), one S(6), one S(7), and two equivalent S(8) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the eighth Ti site, Ti(8) is bonded to two equivalent S(11), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(5), and one Ti(7) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(4), and one Ti(8) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(5), and two equivalent Ti(3) atoms. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ti(4), one Ti(6), and one Ti(8) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(4), and one Ti(6) atom. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(5), and one Ti(7) atom. In the seventh S site, S(7) is bonded in a distorted T-shaped geometry to one Ti(7) and two equivalent Ti(5) atoms. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(5), and two equivalent Ti(7) atoms. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Ti(6) atoms. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(6), and two equivalent Ti(1) atoms. In the eleventh S site, S(11) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(6), and one Ti(8) atom. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(7), and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_Ti7S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.850
_cell_length_b   9.042
_cell_length_c   11.763
_cell_angle_alpha   99.516
_cell_angle_beta   89.851
_cell_angle_gamma   100.964
_symmetry_Int_Tables_number   1
_cell_volume   705.099
_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
  Ti  Ti0  1  0.167  0.669  0.495  1.0
  Ti  Ti1  1  0.180  0.723  0.765  1.0
  Ti  Ti2  1  0.248  0.002  0.998  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ti  Ti4  1  0.578  0.334  1.000  1.0
  Ti  Ti5  1  0.330  0.322  0.501  1.0
  Ti  Ti6  1  0.833  0.331  0.505  1.0
  Ti  Ti7  1  0.918  0.662  0.998  1.0
  Ti  Ti8  1  0.422  0.666  0.000  1.0
  Ti  Ti9  1  0.670  0.678  0.499  1.0
  Ti  Ti10  1  0.752  0.998  0.002  1.0
  Ti  Ti11  1  0.000  0.000  0.500  1.0
  Ti  Ti12  1  0.082  0.338  0.002  1.0
  Ti  Ti13  1  0.820  0.277  0.235  1.0
  S  S14  1  0.201  0.803  0.116  1.0
  S  S15  1  0.228  0.915  0.626  1.0
  S  S16  1  0.531  0.137  0.127  1.0
  S  S17  1  0.271  0.082  0.379  1.0
  S  S18  1  0.561  0.248  0.623  1.0
  S  S19  1  0.300  0.197  0.880  1.0
  S  S20  1  0.369  0.473  0.123  1.0
  S  S21  1  0.868  0.479  0.129  1.0
  S  S22  1  0.609  0.417  0.379  1.0
  S  S23  1  0.391  0.583  0.621  1.0
  S  S24  1  0.899  0.586  0.626  1.0
  S  S25  1  0.631  0.527  0.877  1.0
  S  S26  1  0.700  0.803  0.120  1.0
  S  S27  1  0.937  0.751  0.377  1.0
  S  S28  1  0.439  0.752  0.377  1.0
  S  S29  1  0.729  0.918  0.621  1.0
  S  S30  1  0.962  0.863  0.873  1.0
  S  S31  1  0.469  0.863  0.873  1.0
  S  S32  1  0.038  0.137  0.127  1.0
  S  S33  1  0.772  0.085  0.374  1.0
  S  S34  1  0.063  0.249  0.623  1.0
  S  S35  1  0.799  0.197  0.884  1.0
  S  S36  1  0.101  0.414  0.374  1.0
  S  S37  1  0.132  0.521  0.871  1.0
[/CIF]
.
The structure described by Ti7S12 crystallizes in the triclinic P-1 space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(11), one S(2), one S(5), one S(9), and two equivalent S(10) atoms to form a mixture of edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to one S(10), one S(12), one S(2), one S(3), one S(8), and one S(9) atom to form a mixture of edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 6-48°. In the third Ti site, Ti(3) is bonded to one S(1), one S(6), two equivalent S(12), and two equivalent S(3) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Ti site, Ti(4) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fifth Ti site, Ti(5) is bonded to one S(1), one S(3), one S(6), one S(8), and two equivalent S(7) atoms to form edge-sharing TiS6 octahedra. In the sixth Ti site, Ti(6) is bonded to one S(10), one S(11), one S(4), one S(5), and two equivalent S(9) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the seventh Ti site, Ti(7) is bonded to one S(1), one S(12), one S(6), one S(7), and two equivalent S(8) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the eighth Ti site, Ti(8) is bonded to two equivalent S(11), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(5), and one Ti(7) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(4), and one Ti(8) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(5), and two equivalent Ti(3) atoms. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ti(4), one Ti(6), and one Ti(8) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(4), and one Ti(6) atom. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(5), and one Ti(7) atom. In the seventh S site, S(7) is bonded in a distorted T-shaped geometry to one Ti(7) and two equivalent Ti(5) atoms. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(5), and two equivalent Ti(7) atoms. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Ti(6) atoms. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(6), and two equivalent Ti(1) atoms. In the eleventh S site, S(11) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(6), and one Ti(8) atom. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(7), and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_Ti7S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.850
_cell_length_b   9.042
_cell_length_c   11.763
_cell_angle_alpha   99.516
_cell_angle_beta   89.851
_cell_angle_gamma   100.964
_symmetry_Int_Tables_number   1
_cell_volume   705.099
_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
  Ti  Ti0  1  0.167  0.669  0.495  1.0
  Ti  Ti1  1  0.180  0.723  0.765  1.0
  Ti  Ti2  1  0.248  0.002  0.998  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ti  Ti4  1  0.578  0.334  1.000  1.0
  Ti  Ti5  1  0.330  0.322  0.501  1.0
  Ti  Ti6  1  0.833  0.331  0.505  1.0
  Ti  Ti7  1  0.918  0.662  0.998  1.0
  Ti  Ti8  1  0.422  0.666  0.000  1.0
  Ti  Ti9  1  0.670  0.678  0.499  1.0
  Ti  Ti10  1  0.752  0.998  0.002  1.0
  Ti  Ti11  1  0.000  0.000  0.500  1.0
  Ti  Ti12  1  0.082  0.338  0.002  1.0
  Ti  Ti13  1  0.820  0.277  0.235  1.0
  S  S14  1  0.201  0.803  0.116  1.0
  S  S15  1  0.228  0.915  0.626  1.0
  S  S16  1  0.531  0.137  0.127  1.0
  S  S17  1  0.271  0.082  0.379  1.0
  S  S18  1  0.561  0.248  0.623  1.0
  S  S19  1  0.300  0.197  0.880  1.0
  S  S20  1  0.369  0.473  0.123  1.0
  S  S21  1  0.868  0.479  0.129  1.0
  S  S22  1  0.609  0.417  0.379  1.0
  S  S23  1  0.391  0.583  0.621  1.0
  S  S24  1  0.899  0.586  0.626  1.0
  S  S25  1  0.631  0.527  0.877  1.0
  S  S26  1  0.700  0.803  0.120  1.0
  S  S27  1  0.937  0.751  0.377  1.0
  S  S28  1  0.439  0.752  0.377  1.0
  S  S29  1  0.729  0.918  0.621  1.0
  S  S30  1  0.962  0.863  0.873  1.0
  S  S31  1  0.469  0.863  0.873  1.0
  S  S32  1  0.038  0.137  0.127  1.0
  S  S33  1  0.772  0.085  0.374  1.0
  S  S34  1  0.063  0.249  0.623  1.0
  S  S35  1  0.799  0.197  0.884  1.0
  S  S36  1  0.101  0.414  0.374  1.0
  S  S37  1  0.132  0.521  0.871  1.0
[/CIF]
.