The structure described by MgTi2(PS3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one S(10), one S(12), one S(3), and one S(4) atom to form MgS4 tetrahedra that share  a cornercorner with one Ti(2)S6 octahedra, corners with three equivalent Ti(1)S6 octahedra, and corners with two equivalent P(4)S3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(10), one S(2), one S(3), one S(4), and one S(9) atom to form distorted TiS6 octahedra that share  a cornercorner with one P(4)S3 tetrahedra and corners with three equivalent Mg(1)S4 tetrahedra. In the second Ti site, Ti(2) is bonded to one S(11), one S(12), one S(5), one S(6), one S(7), and one S(8) atom to form distorted TiS6 octahedra that share  a cornercorner with one Mg(1)S4 tetrahedra and  an edgeedge with one P(4)S3 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(11), one S(3), and one S(8) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(6), and one S(9) atom. In the third P site, P(3) is bonded in a distorted trigonal non-coplanar geometry to one S(10), one S(2), and one S(5) atom. In the fourth P site, P(4) is bonded to one S(12), one S(4), and one S(7) atom to form distorted PS3 tetrahedra that share  a cornercorner with one Ti(1)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, and  an edgeedge with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Ti(1) and one P(3) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one P(1) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one P(4) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one Ti(2) and one P(3) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one Ti(2) and one P(2) atom. In the seventh S site, S(7) is bonded in an L-shaped geometry to one Ti(2) and one P(4) atom. In the eighth S site, S(8) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the ninth S site, S(9) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the tenth S site, S(10) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(3) atom. In the eleventh S site, S(11) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the twelfth S site, S(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(2), and one P(4) atom. is represented by the CIF file [CIF]
data_MgTi2(PS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.889
_cell_length_b   6.896
_cell_length_c   11.507
_cell_angle_alpha   102.272
_cell_angle_beta   101.010
_cell_angle_gamma   112.150
_symmetry_Int_Tables_number   1
_cell_volume   472.048
_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  0.158  0.436  0.547  1.0
  Ti  Ti1  1  0.852  0.870  0.712  1.0
  Ti  Ti2  1  0.594  0.081  0.189  1.0
  P  P3  1  0.741  0.872  0.377  1.0
  P  P4  1  0.619  0.984  0.877  1.0
  P  P5  1  0.270  0.884  0.878  1.0
  P  P6  1  0.638  0.520  0.377  1.0
  S  S7  1  0.657  0.701  0.846  1.0
  S  S8  1  0.195  0.140  0.865  1.0
  S  S9  1  0.997  0.033  0.543  1.0
  S  S10  1  0.556  0.518  0.542  1.0
  S  S11  1  0.258  0.801  0.038  1.0
  S  S12  1  0.787  0.219  0.047  1.0
  S  S13  1  0.389  0.312  0.224  1.0
  S  S14  1  0.851  0.913  0.230  1.0
  S  S15  1  0.657  0.095  0.730  1.0
  S  S16  1  0.055  0.619  0.723  1.0
  S  S17  1  0.472  0.925  0.363  1.0
  S  S18  1  0.902  0.451  0.362  1.0
[/CIF]
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The structure described by MgTi2(PS3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one S(10), one S(12), one S(3), and one S(4) atom to form MgS4 tetrahedra that share  a cornercorner with one Ti(2)S6 octahedra, corners with three equivalent Ti(1)S6 octahedra, and corners with two equivalent P(4)S3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(10), one S(2), one S(3), one S(4), and one S(9) atom to form distorted TiS6 octahedra that share  a cornercorner with one P(4)S3 tetrahedra and corners with three equivalent Mg(1)S4 tetrahedra. In the second Ti site, Ti(2) is bonded to one S(11), one S(12), one S(5), one S(6), one S(7), and one S(8) atom to form distorted TiS6 octahedra that share  a cornercorner with one Mg(1)S4 tetrahedra and  an edgeedge with one P(4)S3 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(11), one S(3), and one S(8) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(6), and one S(9) atom. In the third P site, P(3) is bonded in a distorted trigonal non-coplanar geometry to one S(10), one S(2), and one S(5) atom. In the fourth P site, P(4) is bonded to one S(12), one S(4), and one S(7) atom to form distorted PS3 tetrahedra that share  a cornercorner with one Ti(1)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, and  an edgeedge with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Ti(1) and one P(3) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one P(1) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one P(4) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one Ti(2) and one P(3) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one Ti(2) and one P(2) atom. In the seventh S site, S(7) is bonded in an L-shaped geometry to one Ti(2) and one P(4) atom. In the eighth S site, S(8) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the ninth S site, S(9) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the tenth S site, S(10) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one P(3) atom. In the eleventh S site, S(11) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the twelfth S site, S(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(2), and one P(4) atom. is represented by the CIF file [CIF]
data_MgTi2(PS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.889
_cell_length_b   6.896
_cell_length_c   11.507
_cell_angle_alpha   102.272
_cell_angle_beta   101.010
_cell_angle_gamma   112.150
_symmetry_Int_Tables_number   1
_cell_volume   472.048
_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  0.158  0.436  0.547  1.0
  Ti  Ti1  1  0.852  0.870  0.712  1.0
  Ti  Ti2  1  0.594  0.081  0.189  1.0
  P  P3  1  0.741  0.872  0.377  1.0
  P  P4  1  0.619  0.984  0.877  1.0
  P  P5  1  0.270  0.884  0.878  1.0
  P  P6  1  0.638  0.520  0.377  1.0
  S  S7  1  0.657  0.701  0.846  1.0
  S  S8  1  0.195  0.140  0.865  1.0
  S  S9  1  0.997  0.033  0.543  1.0
  S  S10  1  0.556  0.518  0.542  1.0
  S  S11  1  0.258  0.801  0.038  1.0
  S  S12  1  0.787  0.219  0.047  1.0
  S  S13  1  0.389  0.312  0.224  1.0
  S  S14  1  0.851  0.913  0.230  1.0
  S  S15  1  0.657  0.095  0.730  1.0
  S  S16  1  0.055  0.619  0.723  1.0
  S  S17  1  0.472  0.925  0.363  1.0
  S  S18  1  0.902  0.451  0.362  1.0
[/CIF]
.