data_Dy3Mg2TiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.7
_cell_length_b   7.7
_cell_length_c   7.7
_cell_angle_alpha   60.94
_cell_angle_beta   60.94
_cell_angle_gamma   60.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Mg2TiS8
_chemical_formula_sum   'Dy3 Mg2 Ti1 S8'
_cell_volume   329.98
_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
  Dy  Dy0  1  0.95  0.13  0.12  1.0
  Dy  Dy1  1  0.05  0.13  0.12  1.0
  Dy  Dy2  1  0.0  0.75  0.12  1.0
  Mg  Mg3  1  0.0  0.0  0.7  1.0
  Mg  Mg4  1  0.0  0.0  0.03  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.91  0.79  0.03  1.0
  S  S7  1  0.91  0.21  0.71  1.0
  S  S8  1  0.0  0.0  0.6  1.0
  S  S9  1  0.0  0.59  0.71  1.0
  S  S10  1  0.0  0.0  0.13  1.0
  S  S11  1  0.0  0.41  0.03  1.0
  S  S12  1  0.09  0.21  0.71  1.0
  S  S13  1  0.09  0.79  0.03  1.0

data_Dy3Mg2TiS8
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.7
_cell_length_b   7.7
_cell_length_c   7.7
_cell_angle_alpha   60.94
_cell_angle_beta   60.94
_cell_angle_gamma   60.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Mg2TiS8
_chemical_formula_sum   'Dy3 Mg2 Ti1 S8'
_cell_volume   329.98
_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
  Dy  Dy0  1  0.25  0.0  0.88  1.0
  Dy  Dy1  1  0.87  0.05  0.88  1.0
  Dy  Dy2  1  0.87  0.95  0.88  1.0
  Mg  Mg3  1  0.0  0.0  0.3  1.0
  Mg  Mg4  1  0.0  0.0  0.97  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  S  S6  1  0.0  0.0  0.4  1.0
  S  S7  1  0.0  0.0  0.87  1.0
  S  S8  1  0.21  0.09  0.97  1.0
  S  S9  1  0.21  0.91  0.97  1.0
  S  S10  1  0.41  0.0  0.29  1.0
  S  S11  1  0.59  0.0  0.97  1.0
  S  S12  1  0.79  0.09  0.29  1.0
  S  S13  1  0.79  0.91  0.29  1.0

Dy Dy Dy Mg Mg Ti S S S S S S S S
Dy Dy Dy Mg Mg Ti S S S S S S S S 0 10 + o o 0 1 + o o 0 11 + o o 1 11 o o o 2 13 o o o 2 6 - o o 3 8 o o o 3 7 - o o 4 5 o o o 4 10 o o o 7 12 + o o 9 11 o o + 
Mg2Dy3TiS8 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mg2Dy3TiS8 cluster. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted water-like geometry to one S(2) and one S(3) atom. The Mg(1)-S(2) bond length is 1.41 Å. The Mg(1)-S(3) bond length is 0.76 Å. In the second Mg site, Mg(2) is bonded in a linear geometry to one Ti(1) and one S(5) atom. The Mg(2)-Ti(1) bond length is 0.27 Å. The Mg(2)-S(5) bond length is 0.76 Å. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a distorted L-shaped geometry to one Dy(2) and one S(5) atom. The Dy(1)-Dy(2) bond length is 0.73 Å. The Dy(1)-S(5) bond length is 0.84 Å. In the second Dy site, Dy(2) is bonded in a 1-coordinate geometry to one Dy(1) and one S(6) atom. The Dy(2)-S(6) bond length is 1.84 Å. In the third Dy site, Dy(3) is bonded in an L-shaped geometry to one S(1) and one S(8) atom. The Dy(3)-S(1) bond length is 1.07 Å. The Dy(3)-S(8) bond length is 0.81 Å. Ti(1) is bonded in a distorted single-bond geometry to one Mg(2), one S(7), and one S(8) atom. The Ti(1)-S(7) bond length is 2.04 Å. The Ti(1)-S(8) bond length is 1.34 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to one Dy(3) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Mg(1) and one S(7) atom. The S(2)-S(7) bond length is 1.37 Å. In the third S site, S(3) is bonded in a single-bond geometry to one Mg(1) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one S(6) and one S(7) atom. The S(4)-S(6) bond length is 2.15 Å. The S(4)-S(7) bond length is 2.67 Å. In the fifth S site, S(5) is bonded in a distorted single-bond geometry to one Mg(2) and one Dy(1) atom. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Dy(2) and one S(4) atom. In the seventh S site, S(7) is bonded in a 2-coordinate geometry to one Ti(1), one S(2), and one S(4) atom. In the eighth S site, S(8) is bonded in a distorted water-like geometry to one Dy(3) and one Ti(1) atom.