The structure described by MgTi2(PS3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form MgS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra and edges with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(5) atoms to form distorted TiS6 octahedra that share corners with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ti site, Ti(2) is bonded to two equivalent S(3), two equivalent S(4), and two equivalent S(6) atoms to form TiS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one S(2), one S(4), and one S(6) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(3), and one S(5) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(1), and one P(2) atom. In the second S site, S(2) is bonded in a water-like geometry to one Ti(1) and one P(1) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Ti(2), and one P(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), 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 an L-shaped geometry to one Ti(2) and one P(1) atom. is represented by the CIF file [CIF]
data_MgTi2(PS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.053
_cell_length_b   6.654
_cell_length_c   11.242
_cell_angle_alpha   101.041
_cell_angle_beta   102.428
_cell_angle_gamma   109.449
_symmetry_Int_Tables_number   1
_cell_volume   465.546
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.518  0.518  0.035  1.0
  Ti  Ti1  1  0.845  0.845  0.689  1.0
  Ti  Ti2  1  0.604  0.104  0.208  1.0
  P  P3  1  0.736  0.867  0.378  1.0
  P  P4  1  0.606  0.996  0.875  1.0
  P  P5  1  0.269  0.879  0.875  1.0
  P  P6  1  0.642  0.511  0.378  1.0
  S  S7  1  0.691  0.733  0.878  1.0
  S  S8  1  0.187  0.146  0.878  1.0
  S  S9  1  0.975  0.037  0.543  1.0
  S  S10  1  0.568  0.506  0.543  1.0
  S  S11  1  0.293  0.776  0.038  1.0
  S  S12  1  0.745  0.262  0.038  1.0
  S  S13  1  0.390  0.340  0.214  1.0
  S  S14  1  0.824  0.875  0.214  1.0
  S  S15  1  0.652  0.092  0.721  1.0
  S  S16  1  0.068  0.629  0.721  1.0
  S  S17  1  0.469  0.930  0.359  1.0
  S  S18  1  0.890  0.430  0.359  1.0
[/CIF]
.
The structure described by MgTi2(PS3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form MgS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra and edges with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(5) atoms to form distorted TiS6 octahedra that share corners with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ti site, Ti(2) is bonded to two equivalent S(3), two equivalent S(4), and two equivalent S(6) atoms to form TiS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one S(2), one S(4), and one S(6) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(3), and one S(5) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(1), and one P(2) atom. In the second S site, S(2) is bonded in a water-like geometry to one Ti(1) and one P(1) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Ti(2), and one P(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), 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 an L-shaped geometry to one Ti(2) and one P(1) atom. is represented by the CIF file [CIF]
data_MgTi2(PS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.053
_cell_length_b   6.654
_cell_length_c   11.242
_cell_angle_alpha   101.041
_cell_angle_beta   102.428
_cell_angle_gamma   109.449
_symmetry_Int_Tables_number   1
_cell_volume   465.546
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.518  0.518  0.035  1.0
  Ti  Ti1  1  0.845  0.845  0.689  1.0
  Ti  Ti2  1  0.604  0.104  0.208  1.0
  P  P3  1  0.736  0.867  0.378  1.0
  P  P4  1  0.606  0.996  0.875  1.0
  P  P5  1  0.269  0.879  0.875  1.0
  P  P6  1  0.642  0.511  0.378  1.0
  S  S7  1  0.691  0.733  0.878  1.0
  S  S8  1  0.187  0.146  0.878  1.0
  S  S9  1  0.975  0.037  0.543  1.0
  S  S10  1  0.568  0.506  0.543  1.0
  S  S11  1  0.293  0.776  0.038  1.0
  S  S12  1  0.745  0.262  0.038  1.0
  S  S13  1  0.390  0.340  0.214  1.0
  S  S14  1  0.824  0.875  0.214  1.0
  S  S15  1  0.652  0.092  0.721  1.0
  S  S16  1  0.068  0.629  0.721  1.0
  S  S17  1  0.469  0.930  0.359  1.0
  S  S18  1  0.890  0.430  0.359  1.0
[/CIF]
.