The structure described by Ti(SO4)2 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-39°. In the second S site, S(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the second O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(3) and one S(2) atom. In the third O site, O(6) is bonded in a single-bond geometry to one S(2) atom. In the fourth O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(2) atom. In the fifth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the sixth O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(2) atom. In the seventh O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the eighth O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(3) and one S(1) atom. is represented by the CIF file [CIF]
data_Ti(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.767
_cell_length_b   8.767
_cell_length_c   8.767
_cell_angle_alpha   56.665
_cell_angle_beta   56.665
_cell_angle_gamma   56.665
_symmetry_Int_Tables_number   1
_cell_volume   439.765
_cell_formula_units_Z   3
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  0.642  0.642  0.642  1.0
  Ti  Ti1  1  0.357  0.357  0.357  1.0
  Ti  Ti2  1  0.146  0.146  0.146  1.0
  S  S3  1  0.525  0.967  0.259  1.0
  S  S4  1  0.259  0.525  0.967  1.0
  S  S5  1  0.967  0.259  0.525  1.0
  S  S6  1  0.039  0.747  0.469  1.0
  S  S7  1  0.747  0.469  0.039  1.0
  S  S8  1  0.469  0.039  0.747  1.0
  O  O9  1  0.493  0.876  0.713  1.0
  O  O10  1  0.876  0.713  0.493  1.0
  O  O11  1  0.663  0.006  0.068  1.0
  O  O12  1  0.713  0.493  0.876  1.0
  O  O13  1  0.340  0.979  0.273  1.0
  O  O14  1  0.597  0.769  0.400  1.0
  O  O15  1  0.400  0.597  0.769  1.0
  O  O16  1  0.068  0.663  0.006  1.0
  O  O17  1  0.769  0.400  0.597  1.0
  O  O18  1  0.025  0.948  0.318  1.0
  O  O19  1  0.036  0.720  0.644  1.0
  O  O20  1  0.720  0.644  0.036  1.0
  O  O21  1  0.273  0.340  0.979  1.0
  O  O22  1  0.979  0.273  0.340  1.0
  O  O23  1  0.006  0.068  0.663  1.0
  O  O24  1  0.227  0.616  0.369  1.0
  O  O25  1  0.948  0.318  0.025  1.0
  O  O26  1  0.616  0.369  0.227  1.0
  O  O27  1  0.369  0.227  0.616  1.0
  O  O28  1  0.644  0.036  0.720  1.0
  O  O29  1  0.353  0.464  0.101  1.0
  O  O30  1  0.318  0.025  0.948  1.0
  O  O31  1  0.101  0.353  0.464  1.0
  O  O32  1  0.464  0.101  0.353  1.0
[/CIF]
.
The structure described by Ti(SO4)2 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-39°. In the second S site, S(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the second O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(3) and one S(2) atom. In the third O site, O(6) is bonded in a single-bond geometry to one S(2) atom. In the fourth O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(2) atom. In the fifth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the sixth O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(2) atom. In the seventh O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the eighth O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(3) and one S(1) atom. is represented by the CIF file [CIF]
data_Ti(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.767
_cell_length_b   8.767
_cell_length_c   8.767
_cell_angle_alpha   56.665
_cell_angle_beta   56.665
_cell_angle_gamma   56.665
_symmetry_Int_Tables_number   1
_cell_volume   439.765
_cell_formula_units_Z   3
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  0.642  0.642  0.642  1.0
  Ti  Ti1  1  0.357  0.357  0.357  1.0
  Ti  Ti2  1  0.146  0.146  0.146  1.0
  S  S3  1  0.525  0.967  0.259  1.0
  S  S4  1  0.259  0.525  0.967  1.0
  S  S5  1  0.967  0.259  0.525  1.0
  S  S6  1  0.039  0.747  0.469  1.0
  S  S7  1  0.747  0.469  0.039  1.0
  S  S8  1  0.469  0.039  0.747  1.0
  O  O9  1  0.493  0.876  0.713  1.0
  O  O10  1  0.876  0.713  0.493  1.0
  O  O11  1  0.663  0.006  0.068  1.0
  O  O12  1  0.713  0.493  0.876  1.0
  O  O13  1  0.340  0.979  0.273  1.0
  O  O14  1  0.597  0.769  0.400  1.0
  O  O15  1  0.400  0.597  0.769  1.0
  O  O16  1  0.068  0.663  0.006  1.0
  O  O17  1  0.769  0.400  0.597  1.0
  O  O18  1  0.025  0.948  0.318  1.0
  O  O19  1  0.036  0.720  0.644  1.0
  O  O20  1  0.720  0.644  0.036  1.0
  O  O21  1  0.273  0.340  0.979  1.0
  O  O22  1  0.979  0.273  0.340  1.0
  O  O23  1  0.006  0.068  0.663  1.0
  O  O24  1  0.227  0.616  0.369  1.0
  O  O25  1  0.948  0.318  0.025  1.0
  O  O26  1  0.616  0.369  0.227  1.0
  O  O27  1  0.369  0.227  0.616  1.0
  O  O28  1  0.644  0.036  0.720  1.0
  O  O29  1  0.353  0.464  0.101  1.0
  O  O30  1  0.318  0.025  0.948  1.0
  O  O31  1  0.101  0.353  0.464  1.0
  O  O32  1  0.464  0.101  0.353  1.0
[/CIF]
.