The material described by MgSmS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with nine equivalent Sm(1)S6 octahedra, edges with three equivalent Mg(1)S6 octahedra, and  a faceface with one Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. Sm(1) is bonded to six equivalent S(1) atoms to form distorted SmS6 octahedra that share corners with nine equivalent Mg(1)S6 octahedra, edges with three equivalent Sm(1)S6 octahedra, and  a faceface with one Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. S(1) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent Sm(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.856
_cell_length_b   6.856
_cell_length_c   7.120
_cell_angle_alpha   61.220
_cell_angle_beta   61.220
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   240.889
_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  0.153  0.153  0.540  1.0
  Mg  Mg1  1  0.847  0.847  0.460  1.0
  S  S2  1  0.221  0.958  0.256  1.0
  S  S3  1  0.779  0.042  0.744  1.0
  S  S4  1  0.958  0.565  0.256  1.0
  S  S5  1  0.042  0.435  0.744  1.0
  S  S6  1  0.565  0.221  0.256  1.0
  S  S7  1  0.435  0.779  0.744  1.0
  Sm  Sm8  1  0.355  0.355  0.935  1.0
  Sm  Sm9  1  0.645  0.645  0.065  1.0
[/CIF]
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The material described by MgSmS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with nine equivalent Sm(1)S6 octahedra, edges with three equivalent Mg(1)S6 octahedra, and  a faceface with one Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. Sm(1) is bonded to six equivalent S(1) atoms to form distorted SmS6 octahedra that share corners with nine equivalent Mg(1)S6 octahedra, edges with three equivalent Sm(1)S6 octahedra, and  a faceface with one Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. S(1) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent Sm(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.856
_cell_length_b   6.856
_cell_length_c   7.120
_cell_angle_alpha   61.220
_cell_angle_beta   61.220
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   240.889
_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  0.153  0.153  0.540  1.0
  Mg  Mg1  1  0.847  0.847  0.460  1.0
  S  S2  1  0.221  0.958  0.256  1.0
  S  S3  1  0.779  0.042  0.744  1.0
  S  S4  1  0.958  0.565  0.256  1.0
  S  S5  1  0.042  0.435  0.744  1.0
  S  S6  1  0.565  0.221  0.256  1.0
  S  S7  1  0.435  0.779  0.744  1.0
  Sm  Sm8  1  0.355  0.355  0.935  1.0
  Sm  Sm9  1  0.645  0.645  0.065  1.0
[/CIF]
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