The material described by MgNdS3 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 Nd(1)S6 pentagonal pyramids, edges with three equivalent Mg(1)S6 octahedra, and edges with four equivalent Nd(1)S6 pentagonal pyramids. Nd(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted NdS6 pentagonal pyramids that share corners with four equivalent Mg(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra,  an edgeedge with one Nd(1)S6 pentagonal pyramid, and  a faceface with one Nd(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 Nd(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Nd(1) atoms. is represented by the CIF file [CIF]
data_NdMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.889
_cell_length_b   6.997
_cell_length_c   6.997
_cell_angle_alpha   67.834
_cell_angle_beta   75.120
_cell_angle_gamma   104.880
_symmetry_Int_Tables_number   1
_cell_volume   277.292
_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
  Mg  Mg0  1  1.000  0.660  0.660  1.0
  Mg  Mg1  1  1.000  0.340  0.340  1.0
  Nd  Nd2  1  0.740  0.786  0.214  1.0
  Nd  Nd3  1  0.260  0.214  0.786  1.0
  S  S4  1  0.866  0.941  0.756  1.0
  S  S5  1  0.134  0.059  0.244  1.0
  S  S6  1  0.134  0.756  0.941  1.0
  S  S7  1  0.866  0.244  0.059  1.0
  S  S8  1  0.283  0.584  0.416  1.0
  S  S9  1  0.717  0.416  0.584  1.0
[/CIF]
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The material described by MgNdS3 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 Nd(1)S6 pentagonal pyramids, edges with three equivalent Mg(1)S6 octahedra, and edges with four equivalent Nd(1)S6 pentagonal pyramids. Nd(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted NdS6 pentagonal pyramids that share corners with four equivalent Mg(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra,  an edgeedge with one Nd(1)S6 pentagonal pyramid, and  a faceface with one Nd(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 Nd(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Nd(1) atoms. is represented by the CIF file [CIF]
data_NdMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.889
_cell_length_b   6.997
_cell_length_c   6.997
_cell_angle_alpha   67.834
_cell_angle_beta   75.120
_cell_angle_gamma   104.880
_symmetry_Int_Tables_number   1
_cell_volume   277.292
_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
  Mg  Mg0  1  1.000  0.660  0.660  1.0
  Mg  Mg1  1  1.000  0.340  0.340  1.0
  Nd  Nd2  1  0.740  0.786  0.214  1.0
  Nd  Nd3  1  0.260  0.214  0.786  1.0
  S  S4  1  0.866  0.941  0.756  1.0
  S  S5  1  0.134  0.059  0.244  1.0
  S  S6  1  0.134  0.756  0.941  1.0
  S  S7  1  0.866  0.244  0.059  1.0
  S  S8  1  0.283  0.584  0.416  1.0
  S  S9  1  0.717  0.416  0.584  1.0
[/CIF]
.