The crystal structure described by MgDyS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted MgS6 octahedra that share corners with four equivalent Dy(1)S6 pentagonal pyramids, edges with three equivalent Mg(1)S6 octahedra, and edges with four equivalent Dy(1)S6 pentagonal pyramids. Dy(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted DyS6 pentagonal pyramids that share corners with four equivalent Mg(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra,  an edgeedge with one Dy(1)S6 pentagonal pyramid, and  a faceface with one Dy(1)S6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-48°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Dy(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Dy(1) atoms to form edge-sharing SDy2Mg2 trigonal pyramids. is represented by the CIF file [CIF]
data_DyMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.918
_cell_length_b   6.918
_cell_length_c   6.765
_cell_angle_alpha   73.496
_cell_angle_beta   73.496
_cell_angle_gamma   111.540
_symmetry_Int_Tables_number   1
_cell_volume   259.949
_cell_formula_units_Z   2
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  0.781  0.781  0.249  1.0
  Dy  Dy1  1  0.219  0.219  0.751  1.0
  Mg  Mg2  1  0.339  0.661  0.000  1.0
  Mg  Mg3  1  0.661  0.339  0.000  1.0
  S  S4  1  0.225  0.922  0.153  1.0
  S  S5  1  0.775  0.078  0.847  1.0
  S  S6  1  0.078  0.775  0.847  1.0
  S  S7  1  0.922  0.225  0.153  1.0
  S  S8  1  0.583  0.583  0.709  1.0
  S  S9  1  0.417  0.417  0.291  1.0
[/CIF]
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The crystal structure described by MgDyS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted MgS6 octahedra that share corners with four equivalent Dy(1)S6 pentagonal pyramids, edges with three equivalent Mg(1)S6 octahedra, and edges with four equivalent Dy(1)S6 pentagonal pyramids. Dy(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted DyS6 pentagonal pyramids that share corners with four equivalent Mg(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra,  an edgeedge with one Dy(1)S6 pentagonal pyramid, and  a faceface with one Dy(1)S6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-48°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Dy(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Dy(1) atoms to form edge-sharing SDy2Mg2 trigonal pyramids. is represented by the CIF file [CIF]
data_DyMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.918
_cell_length_b   6.918
_cell_length_c   6.765
_cell_angle_alpha   73.496
_cell_angle_beta   73.496
_cell_angle_gamma   111.540
_symmetry_Int_Tables_number   1
_cell_volume   259.949
_cell_formula_units_Z   2
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  0.781  0.781  0.249  1.0
  Dy  Dy1  1  0.219  0.219  0.751  1.0
  Mg  Mg2  1  0.339  0.661  0.000  1.0
  Mg  Mg3  1  0.661  0.339  0.000  1.0
  S  S4  1  0.225  0.922  0.153  1.0
  S  S5  1  0.775  0.078  0.847  1.0
  S  S6  1  0.078  0.775  0.847  1.0
  S  S7  1  0.922  0.225  0.153  1.0
  S  S8  1  0.583  0.583  0.709  1.0
  S  S9  1  0.417  0.417  0.291  1.0
[/CIF]
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