The structure described by CsTi(PS4)2 crystallizes in the monoclinic Cc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(4), one S(6), one S(7), and two equivalent S(2) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one S(1), one S(12), one S(14), one S(16), one S(2), one S(3), one S(8), and two equivalent S(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(10), one S(12), one S(16), one S(4), one S(5), and one S(7) atom to form TiS6 octahedra that share  an edgeedge with one P(1)S4 tetrahedra,  an edgeedge with one P(2)S4 tetrahedra, and  an edgeedge with one P(3)S4 tetrahedra. In the second Ti site, Ti(2) is bonded to one S(1), one S(11), one S(13), one S(14), one S(8), and one S(9) atom to form distorted TiS6 octahedra that share  an edgeedge with one P(1)S4 tetrahedra,  an edgeedge with one P(2)S4 tetrahedra, and  an edgeedge with one P(4)S4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one S(10), one S(13), one S(4), and one S(9) atom to form PS4 tetrahedra that share  an edgeedge with one Ti(1)S6 octahedra and  an edgeedge with one Ti(2)S6 octahedra. In the second P site, P(2) is bonded to one S(11), one S(14), one S(16), and one S(5) atom to form PS4 tetrahedra that share  an edgeedge with one Ti(1)S6 octahedra and  an edgeedge with one Ti(2)S6 octahedra. In the third P site, P(3) is bonded to one S(12), one S(3), one S(6), and one S(7) atom to form PS4 tetrahedra that share  an edgeedge with one Ti(1)S6 octahedra. In the fourth P site, P(4) is bonded to one S(1), one S(15), one S(2), and one S(8) atom to form PS4 tetrahedra that share  an edgeedge with one Ti(2)S6 octahedra. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one Ti(2), and one P(4) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one P(4) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one P(3), and one S(15) atom. In the fourth S site, S(4) is bonded in a distorted L-shaped geometry to one Cs(1), one Ti(1), and one P(1) atom. In the fifth S site, S(5) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one P(3) atom. In the seventh S site, S(7) is bonded in a distorted L-shaped geometry to one Cs(1), one Ti(1), and one P(3) atom. In the eighth S site, S(8) is bonded in a distorted L-shaped geometry to one Cs(2), one Ti(2), and one P(4) atom. In the ninth S site, S(9) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the tenth S site, S(10) is bonded in an L-shaped geometry to one Ti(1) and one P(1) atom. In the eleventh S site, S(11) is bonded in an L-shaped geometry to one Ti(2) and one P(2) atom. In the twelfth S site, S(12) is bonded in a distorted L-shaped geometry to one Cs(2), one Ti(1), and one P(3) atom. In the thirteenth S site, S(13) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the fourteenth S site, S(14) is bonded in a distorted L-shaped geometry to one Cs(2), one Ti(2), and one P(2) atom. In the fifteenth S site, S(15) is bonded in a distorted water-like geometry to one P(4) and one S(3) atom. In the sixteenth S site, S(16) is bonded in a distorted L-shaped geometry to one Cs(2), one Ti(1), and one P(2) atom. is represented by the CIF file [CIF]
data_CsTi(PS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.757
_cell_length_b   11.757
_cell_length_c   17.589
_cell_angle_alpha   81.802
_cell_angle_beta   81.802
_cell_angle_gamma   35.314
_symmetry_Int_Tables_number   1
_cell_volume   1389.527
_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
  Cs  Cs0  1  0.878  0.298  0.351  1.0
  Cs  Cs1  1  0.982  0.512  0.618  1.0
  Cs  Cs2  1  0.512  0.982  0.118  1.0
  Cs  Cs3  1  0.298  0.878  0.851  1.0
  Ti  Ti4  1  0.660  0.347  0.102  1.0
  Ti  Ti5  1  0.728  0.976  0.846  1.0
  Ti  Ti6  1  0.347  0.660  0.602  1.0
  Ti  Ti7  1  0.976  0.728  0.346  1.0
  P  P8  1  0.284  0.578  0.210  1.0
  P  P9  1  0.100  0.747  0.484  1.0
  P  P10  1  0.747  0.100  0.984  1.0
  P  P11  1  0.368  0.909  0.601  1.0
  P  P12  1  0.909  0.368  0.101  1.0
  P  P13  1  0.599  0.869  0.359  1.0
  P  P14  1  0.578  0.284  0.710  1.0
  P  P15  1  0.869  0.599  0.859  1.0
  S  S16  1  0.608  0.878  0.898  1.0
  S  S17  1  0.466  0.856  0.314  1.0
  S  S18  1  0.230  0.101  0.497  1.0
  S  S19  1  0.878  0.608  0.398  1.0
  S  S20  1  0.366  0.571  0.739  1.0
  S  S21  1  0.288  0.733  0.464  1.0
  S  S22  1  0.961  0.447  0.164  1.0
  S  S23  1  0.142  0.983  0.644  1.0
  S  S24  1  0.101  0.230  0.997  1.0
  S  S25  1  0.648  0.990  0.295  1.0
  S  S26  1  0.497  0.180  0.743  1.0
  S  S27  1  0.305  0.614  0.094  1.0
  S  S28  1  0.571  0.366  0.239  1.0
  S  S29  1  0.837  0.976  0.430  1.0
  S  S30  1  0.180  0.497  0.243  1.0
  S  S31  1  0.586  0.622  0.571  1.0
  S  S32  1  0.983  0.142  0.144  1.0
  S  S33  1  0.733  0.288  0.964  1.0
  S  S34  1  0.824  0.086  0.774  1.0
  S  S35  1  0.504  0.227  0.944  1.0
  S  S36  1  0.412  0.083  0.449  1.0
  S  S37  1  0.856  0.466  0.814  1.0
  S  S38  1  0.083  0.412  0.949  1.0
  S  S39  1  0.227  0.504  0.444  1.0
  S  S40  1  0.065  0.758  0.602  1.0
  S  S41  1  0.447  0.961  0.664  1.0
  S  S42  1  0.614  0.305  0.594  1.0
  S  S43  1  0.990  0.648  0.795  1.0
  S  S44  1  0.976  0.837  0.930  1.0
  S  S45  1  0.086  0.824  0.274  1.0
  S  S46  1  0.622  0.586  0.071  1.0
  S  S47  1  0.758  0.065  0.102  1.0
[/CIF]
.
The structure described by CsTi(PS4)2 crystallizes in the monoclinic Cc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(4), one S(6), one S(7), and two equivalent S(2) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one S(1), one S(12), one S(14), one S(16), one S(2), one S(3), one S(8), and two equivalent S(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(10), one S(12), one S(16), one S(4), one S(5), and one S(7) atom to form TiS6 octahedra that share  an edgeedge with one P(1)S4 tetrahedra,  an edgeedge with one P(2)S4 tetrahedra, and  an edgeedge with one P(3)S4 tetrahedra. In the second Ti site, Ti(2) is bonded to one S(1), one S(11), one S(13), one S(14), one S(8), and one S(9) atom to form distorted TiS6 octahedra that share  an edgeedge with one P(1)S4 tetrahedra,  an edgeedge with one P(2)S4 tetrahedra, and  an edgeedge with one P(4)S4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one S(10), one S(13), one S(4), and one S(9) atom to form PS4 tetrahedra that share  an edgeedge with one Ti(1)S6 octahedra and  an edgeedge with one Ti(2)S6 octahedra. In the second P site, P(2) is bonded to one S(11), one S(14), one S(16), and one S(5) atom to form PS4 tetrahedra that share  an edgeedge with one Ti(1)S6 octahedra and  an edgeedge with one Ti(2)S6 octahedra. In the third P site, P(3) is bonded to one S(12), one S(3), one S(6), and one S(7) atom to form PS4 tetrahedra that share  an edgeedge with one Ti(1)S6 octahedra. In the fourth P site, P(4) is bonded to one S(1), one S(15), one S(2), and one S(8) atom to form PS4 tetrahedra that share  an edgeedge with one Ti(2)S6 octahedra. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one Ti(2), and one P(4) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one P(4) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one P(3), and one S(15) atom. In the fourth S site, S(4) is bonded in a distorted L-shaped geometry to one Cs(1), one Ti(1), and one P(1) atom. In the fifth S site, S(5) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one P(3) atom. In the seventh S site, S(7) is bonded in a distorted L-shaped geometry to one Cs(1), one Ti(1), and one P(3) atom. In the eighth S site, S(8) is bonded in a distorted L-shaped geometry to one Cs(2), one Ti(2), and one P(4) atom. In the ninth S site, S(9) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the tenth S site, S(10) is bonded in an L-shaped geometry to one Ti(1) and one P(1) atom. In the eleventh S site, S(11) is bonded in an L-shaped geometry to one Ti(2) and one P(2) atom. In the twelfth S site, S(12) is bonded in a distorted L-shaped geometry to one Cs(2), one Ti(1), and one P(3) atom. In the thirteenth S site, S(13) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the fourteenth S site, S(14) is bonded in a distorted L-shaped geometry to one Cs(2), one Ti(2), and one P(2) atom. In the fifteenth S site, S(15) is bonded in a distorted water-like geometry to one P(4) and one S(3) atom. In the sixteenth S site, S(16) is bonded in a distorted L-shaped geometry to one Cs(2), one Ti(1), and one P(2) atom. is represented by the CIF file [CIF]
data_CsTi(PS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.757
_cell_length_b   11.757
_cell_length_c   17.589
_cell_angle_alpha   81.802
_cell_angle_beta   81.802
_cell_angle_gamma   35.314
_symmetry_Int_Tables_number   1
_cell_volume   1389.527
_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
  Cs  Cs0  1  0.878  0.298  0.351  1.0
  Cs  Cs1  1  0.982  0.512  0.618  1.0
  Cs  Cs2  1  0.512  0.982  0.118  1.0
  Cs  Cs3  1  0.298  0.878  0.851  1.0
  Ti  Ti4  1  0.660  0.347  0.102  1.0
  Ti  Ti5  1  0.728  0.976  0.846  1.0
  Ti  Ti6  1  0.347  0.660  0.602  1.0
  Ti  Ti7  1  0.976  0.728  0.346  1.0
  P  P8  1  0.284  0.578  0.210  1.0
  P  P9  1  0.100  0.747  0.484  1.0
  P  P10  1  0.747  0.100  0.984  1.0
  P  P11  1  0.368  0.909  0.601  1.0
  P  P12  1  0.909  0.368  0.101  1.0
  P  P13  1  0.599  0.869  0.359  1.0
  P  P14  1  0.578  0.284  0.710  1.0
  P  P15  1  0.869  0.599  0.859  1.0
  S  S16  1  0.608  0.878  0.898  1.0
  S  S17  1  0.466  0.856  0.314  1.0
  S  S18  1  0.230  0.101  0.497  1.0
  S  S19  1  0.878  0.608  0.398  1.0
  S  S20  1  0.366  0.571  0.739  1.0
  S  S21  1  0.288  0.733  0.464  1.0
  S  S22  1  0.961  0.447  0.164  1.0
  S  S23  1  0.142  0.983  0.644  1.0
  S  S24  1  0.101  0.230  0.997  1.0
  S  S25  1  0.648  0.990  0.295  1.0
  S  S26  1  0.497  0.180  0.743  1.0
  S  S27  1  0.305  0.614  0.094  1.0
  S  S28  1  0.571  0.366  0.239  1.0
  S  S29  1  0.837  0.976  0.430  1.0
  S  S30  1  0.180  0.497  0.243  1.0
  S  S31  1  0.586  0.622  0.571  1.0
  S  S32  1  0.983  0.142  0.144  1.0
  S  S33  1  0.733  0.288  0.964  1.0
  S  S34  1  0.824  0.086  0.774  1.0
  S  S35  1  0.504  0.227  0.944  1.0
  S  S36  1  0.412  0.083  0.449  1.0
  S  S37  1  0.856  0.466  0.814  1.0
  S  S38  1  0.083  0.412  0.949  1.0
  S  S39  1  0.227  0.504  0.444  1.0
  S  S40  1  0.065  0.758  0.602  1.0
  S  S41  1  0.447  0.961  0.664  1.0
  S  S42  1  0.614  0.305  0.594  1.0
  S  S43  1  0.990  0.648  0.795  1.0
  S  S44  1  0.976  0.837  0.930  1.0
  S  S45  1  0.086  0.824  0.274  1.0
  S  S46  1  0.622  0.586  0.071  1.0
  S  S47  1  0.758  0.065  0.102  1.0
[/CIF]
.