The material structure described by Ti4S8OCl6 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Ti4S8OCl6 clusters. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one S(1), one S(3), two equivalent S(4), one O(1), one Cl(1), and one Cl(2) atom. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one S(1), one S(3), two equivalent S(2), one O(1), one Cl(1), and one Cl(3) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one S(3) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one S(2) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one S(1) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one S(4) atom. O(1) is bonded in a distorted tetrahedral geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to one Ti(1) and one Ti(2) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Ti(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti4S8Cl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.827
_cell_length_b   9.827
_cell_length_c   13.387
_cell_angle_alpha   81.538
_cell_angle_beta   81.538
_cell_angle_gamma   121.121
_symmetry_Int_Tables_number   1
_cell_volume   1055.863
_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  0.134  0.765  0.149  1.0
  Ti  Ti1  1  0.793  0.864  0.787  1.0
  Ti  Ti2  1  0.864  0.793  0.287  1.0
  Ti  Ti3  1  0.866  0.235  0.851  1.0
  Ti  Ti4  1  0.765  0.134  0.649  1.0
  Ti  Ti5  1  0.136  0.207  0.713  1.0
  Ti  Ti6  1  0.207  0.136  0.213  1.0
  Ti  Ti7  1  0.235  0.866  0.351  1.0
  S  S8  1  0.866  0.724  0.121  1.0
  S  S9  1  0.069  0.952  0.824  1.0
  S  S10  1  0.452  0.150  0.266  1.0
  S  S11  1  0.952  0.069  0.324  1.0
  S  S12  1  0.134  0.276  0.879  1.0
  S  S13  1  0.170  0.612  0.289  1.0
  S  S14  1  0.048  0.931  0.676  1.0
  S  S15  1  0.276  0.134  0.379  1.0
  S  S16  1  0.612  0.170  0.789  1.0
  S  S17  1  0.931  0.048  0.176  1.0
  S  S18  1  0.150  0.452  0.766  1.0
  S  S19  1  0.830  0.388  0.711  1.0
  S  S20  1  0.388  0.830  0.211  1.0
  S  S21  1  0.724  0.866  0.621  1.0
  S  S22  1  0.850  0.548  0.234  1.0
  S  S23  1  0.548  0.850  0.734  1.0
  Cl  Cl24  1  0.286  0.068  0.046  1.0
  Cl  Cl25  1  0.068  0.286  0.546  1.0
  Cl  Cl26  1  0.309  0.801  0.491  1.0
  Cl  Cl27  1  0.801  0.309  0.991  1.0
  Cl  Cl28  1  0.338  0.404  0.138  1.0
  Cl  Cl29  1  0.691  0.199  0.509  1.0
  Cl  Cl30  1  0.596  0.662  0.362  1.0
  Cl  Cl31  1  0.932  0.714  0.454  1.0
  Cl  Cl32  1  0.662  0.596  0.862  1.0
  Cl  Cl33  1  0.199  0.691  0.009  1.0
  Cl  Cl34  1  0.404  0.338  0.638  1.0
  Cl  Cl35  1  0.714  0.932  0.954  1.0
  O  O36  1  0.890  0.110  0.750  1.0
  O  O37  1  0.110  0.890  0.250  1.0
[/CIF]
.
The material structure described by Ti4S8OCl6 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Ti4S8OCl6 clusters. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one S(1), one S(3), two equivalent S(4), one O(1), one Cl(1), and one Cl(2) atom. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one S(1), one S(3), two equivalent S(2), one O(1), one Cl(1), and one Cl(3) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one S(3) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one S(2) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one S(1) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one S(4) atom. O(1) is bonded in a distorted tetrahedral geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to one Ti(1) and one Ti(2) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Ti(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti4S8Cl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.827
_cell_length_b   9.827
_cell_length_c   13.387
_cell_angle_alpha   81.538
_cell_angle_beta   81.538
_cell_angle_gamma   121.121
_symmetry_Int_Tables_number   1
_cell_volume   1055.863
_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  0.134  0.765  0.149  1.0
  Ti  Ti1  1  0.793  0.864  0.787  1.0
  Ti  Ti2  1  0.864  0.793  0.287  1.0
  Ti  Ti3  1  0.866  0.235  0.851  1.0
  Ti  Ti4  1  0.765  0.134  0.649  1.0
  Ti  Ti5  1  0.136  0.207  0.713  1.0
  Ti  Ti6  1  0.207  0.136  0.213  1.0
  Ti  Ti7  1  0.235  0.866  0.351  1.0
  S  S8  1  0.866  0.724  0.121  1.0
  S  S9  1  0.069  0.952  0.824  1.0
  S  S10  1  0.452  0.150  0.266  1.0
  S  S11  1  0.952  0.069  0.324  1.0
  S  S12  1  0.134  0.276  0.879  1.0
  S  S13  1  0.170  0.612  0.289  1.0
  S  S14  1  0.048  0.931  0.676  1.0
  S  S15  1  0.276  0.134  0.379  1.0
  S  S16  1  0.612  0.170  0.789  1.0
  S  S17  1  0.931  0.048  0.176  1.0
  S  S18  1  0.150  0.452  0.766  1.0
  S  S19  1  0.830  0.388  0.711  1.0
  S  S20  1  0.388  0.830  0.211  1.0
  S  S21  1  0.724  0.866  0.621  1.0
  S  S22  1  0.850  0.548  0.234  1.0
  S  S23  1  0.548  0.850  0.734  1.0
  Cl  Cl24  1  0.286  0.068  0.046  1.0
  Cl  Cl25  1  0.068  0.286  0.546  1.0
  Cl  Cl26  1  0.309  0.801  0.491  1.0
  Cl  Cl27  1  0.801  0.309  0.991  1.0
  Cl  Cl28  1  0.338  0.404  0.138  1.0
  Cl  Cl29  1  0.691  0.199  0.509  1.0
  Cl  Cl30  1  0.596  0.662  0.362  1.0
  Cl  Cl31  1  0.932  0.714  0.454  1.0
  Cl  Cl32  1  0.662  0.596  0.862  1.0
  Cl  Cl33  1  0.199  0.691  0.009  1.0
  Cl  Cl34  1  0.404  0.338  0.638  1.0
  Cl  Cl35  1  0.714  0.932  0.954  1.0
  O  O36  1  0.890  0.110  0.750  1.0
  O  O37  1  0.110  0.890  0.250  1.0
[/CIF]
.