The material structure described by Sm3MnAlS7 crystallizes in the hexagonal P6_3 space group. Sm(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. Mn(1) is bonded to six equivalent S(2) atoms to form face-sharing MnS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sm(1) and one Al(1) atom to form distorted corner-sharing SSm3Al tetrahedra. In the second S site, S(2) is bonded to three equivalent Sm(1) and two equivalent Mn(1) atoms to form distorted SSm3Mn2 square pyramids that share corners with two equivalent S(2)Sm3Mn2 square pyramids, corners with three equivalent S(1)Sm3Al tetrahedra, edges with four equivalent S(2)Sm3Mn2 square pyramids, and faces with two equivalent S(2)Sm3Mn2 square pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm3MnAlS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.866
_cell_length_b   9.866
_cell_length_c   6.144
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   517.950
_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
  Sm  Sm0  1  0.149  0.378  0.237  1.0
  Sm  Sm1  1  0.851  0.622  0.737  1.0
  Sm  Sm2  1  0.622  0.772  0.237  1.0
  Sm  Sm3  1  0.228  0.851  0.237  1.0
  Sm  Sm4  1  0.772  0.149  0.737  1.0
  Sm  Sm5  1  0.378  0.228  0.737  1.0
  Mn  Mn6  1  0.000  0.000  0.030  1.0
  Mn  Mn7  1  0.000  0.000  0.530  1.0
  Al  Al8  1  0.333  0.667  0.660  1.0
  Al  Al9  1  0.667  0.333  0.160  1.0
  S  S10  1  0.333  0.667  0.025  1.0
  S  S11  1  0.667  0.333  0.525  1.0
  S  S12  1  0.099  0.242  0.804  1.0
  S  S13  1  0.901  0.758  0.304  1.0
  S  S14  1  0.758  0.857  0.804  1.0
  S  S15  1  0.143  0.901  0.804  1.0
  S  S16  1  0.857  0.099  0.304  1.0
  S  S17  1  0.242  0.143  0.304  1.0
  S  S18  1  0.426  0.521  0.509  1.0
  S  S19  1  0.574  0.479  0.009  1.0
  S  S20  1  0.479  0.905  0.509  1.0
  S  S21  1  0.095  0.574  0.509  1.0
  S  S22  1  0.905  0.426  0.009  1.0
  S  S23  1  0.521  0.095  0.009  1.0
[/CIF]
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The material structure described by Sm3MnAlS7 crystallizes in the hexagonal P6_3 space group. Sm(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. Mn(1) is bonded to six equivalent S(2) atoms to form face-sharing MnS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sm(1) and one Al(1) atom to form distorted corner-sharing SSm3Al tetrahedra. In the second S site, S(2) is bonded to three equivalent Sm(1) and two equivalent Mn(1) atoms to form distorted SSm3Mn2 square pyramids that share corners with two equivalent S(2)Sm3Mn2 square pyramids, corners with three equivalent S(1)Sm3Al tetrahedra, edges with four equivalent S(2)Sm3Mn2 square pyramids, and faces with two equivalent S(2)Sm3Mn2 square pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm3MnAlS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.866
_cell_length_b   9.866
_cell_length_c   6.144
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   517.950
_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
  Sm  Sm0  1  0.149  0.378  0.237  1.0
  Sm  Sm1  1  0.851  0.622  0.737  1.0
  Sm  Sm2  1  0.622  0.772  0.237  1.0
  Sm  Sm3  1  0.228  0.851  0.237  1.0
  Sm  Sm4  1  0.772  0.149  0.737  1.0
  Sm  Sm5  1  0.378  0.228  0.737  1.0
  Mn  Mn6  1  0.000  0.000  0.030  1.0
  Mn  Mn7  1  0.000  0.000  0.530  1.0
  Al  Al8  1  0.333  0.667  0.660  1.0
  Al  Al9  1  0.667  0.333  0.160  1.0
  S  S10  1  0.333  0.667  0.025  1.0
  S  S11  1  0.667  0.333  0.525  1.0
  S  S12  1  0.099  0.242  0.804  1.0
  S  S13  1  0.901  0.758  0.304  1.0
  S  S14  1  0.758  0.857  0.804  1.0
  S  S15  1  0.143  0.901  0.804  1.0
  S  S16  1  0.857  0.099  0.304  1.0
  S  S17  1  0.242  0.143  0.304  1.0
  S  S18  1  0.426  0.521  0.509  1.0
  S  S19  1  0.574  0.479  0.009  1.0
  S  S20  1  0.479  0.905  0.509  1.0
  S  S21  1  0.095  0.574  0.509  1.0
  S  S22  1  0.905  0.426  0.009  1.0
  S  S23  1  0.521  0.095  0.009  1.0
[/CIF]
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