The material described by Sm6Ge3S14 crystallizes in the trigonal P3 space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), two equivalent S(1), two equivalent S(5), and two equivalent S(6) atoms. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one S(1), one S(4), two equivalent S(2), two equivalent S(5), and two equivalent S(6) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(1) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one S(4) and three equivalent S(2) atoms. In the third Ge site, Ge(3) is bonded in an octahedral geometry to three equivalent S(5) and three equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Sm(2), two equivalent Sm(1), and one Ge(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Sm(1), two equivalent Sm(2), and one Ge(2) atom. In the third S site, S(3) is bonded to three equivalent Sm(1) and one Ge(1) atom to form corner-sharing SSm3Ge tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Sm(2) and one Ge(2) atom to form corner-sharing SSm3Ge tetrahedra. In the fifth S site, S(5) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Ge(3) atom to form distorted SSm4Ge trigonal bipyramids that share corners with two equivalent S(3)Sm3Ge tetrahedra, corners with two equivalent S(4)Sm3Ge tetrahedra, corners with two equivalent S(5)Sm4Ge trigonal bipyramids, and edges with two equivalent S(5)Sm4Ge trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), and one Ge(3) atom. is represented by the CIF card [CIF]
data_Sm6Ge3S14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.124
_cell_length_b   10.124
_cell_length_c   5.771
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   512.202
_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
  Sm  Sm0  1  0.309  0.102  0.756  1.0
  Sm  Sm1  1  0.793  0.691  0.756  1.0
  Sm  Sm2  1  0.898  0.207  0.756  1.0
  Sm  Sm3  1  0.026  0.565  0.247  1.0
  Sm  Sm4  1  0.539  0.974  0.247  1.0
  Sm  Sm5  1  0.435  0.461  0.247  1.0
  Ge  Ge6  1  0.000  1.000  0.172  1.0
  Ge  Ge7  1  0.333  0.667  0.663  1.0
  Ge  Ge8  1  0.667  0.333  0.515  1.0
  S  S9  1  0.148  0.229  0.014  1.0
  S  S10  1  0.081  0.852  0.014  1.0
  S  S11  1  0.771  0.919  0.014  1.0
  S  S12  1  0.185  0.438  0.507  1.0
  S  S13  1  0.253  0.815  0.507  1.0
  S  S14  1  0.562  0.747  0.507  1.0
  S  S15  1  1.000  1.000  0.549  1.0
  S  S16  1  0.333  0.667  0.040  1.0
  S  S17  1  0.412  0.171  0.278  1.0
  S  S18  1  0.759  0.588  0.278  1.0
  S  S19  1  0.829  0.241  0.278  1.0
  S  S20  1  0.925  0.500  0.770  1.0
  S  S21  1  0.575  0.075  0.770  1.0
  S  S22  1  0.500  0.425  0.770  1.0
[/CIF]
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The material described by Sm6Ge3S14 crystallizes in the trigonal P3 space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), two equivalent S(1), two equivalent S(5), and two equivalent S(6) atoms. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one S(1), one S(4), two equivalent S(2), two equivalent S(5), and two equivalent S(6) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(1) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one S(4) and three equivalent S(2) atoms. In the third Ge site, Ge(3) is bonded in an octahedral geometry to three equivalent S(5) and three equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Sm(2), two equivalent Sm(1), and one Ge(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Sm(1), two equivalent Sm(2), and one Ge(2) atom. In the third S site, S(3) is bonded to three equivalent Sm(1) and one Ge(1) atom to form corner-sharing SSm3Ge tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Sm(2) and one Ge(2) atom to form corner-sharing SSm3Ge tetrahedra. In the fifth S site, S(5) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Ge(3) atom to form distorted SSm4Ge trigonal bipyramids that share corners with two equivalent S(3)Sm3Ge tetrahedra, corners with two equivalent S(4)Sm3Ge tetrahedra, corners with two equivalent S(5)Sm4Ge trigonal bipyramids, and edges with two equivalent S(5)Sm4Ge trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), and one Ge(3) atom. is represented by the CIF card [CIF]
data_Sm6Ge3S14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.124
_cell_length_b   10.124
_cell_length_c   5.771
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   512.202
_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
  Sm  Sm0  1  0.309  0.102  0.756  1.0
  Sm  Sm1  1  0.793  0.691  0.756  1.0
  Sm  Sm2  1  0.898  0.207  0.756  1.0
  Sm  Sm3  1  0.026  0.565  0.247  1.0
  Sm  Sm4  1  0.539  0.974  0.247  1.0
  Sm  Sm5  1  0.435  0.461  0.247  1.0
  Ge  Ge6  1  0.000  1.000  0.172  1.0
  Ge  Ge7  1  0.333  0.667  0.663  1.0
  Ge  Ge8  1  0.667  0.333  0.515  1.0
  S  S9  1  0.148  0.229  0.014  1.0
  S  S10  1  0.081  0.852  0.014  1.0
  S  S11  1  0.771  0.919  0.014  1.0
  S  S12  1  0.185  0.438  0.507  1.0
  S  S13  1  0.253  0.815  0.507  1.0
  S  S14  1  0.562  0.747  0.507  1.0
  S  S15  1  1.000  1.000  0.549  1.0
  S  S16  1  0.333  0.667  0.040  1.0
  S  S17  1  0.412  0.171  0.278  1.0
  S  S18  1  0.759  0.588  0.278  1.0
  S  S19  1  0.829  0.241  0.278  1.0
  S  S20  1  0.925  0.500  0.770  1.0
  S  S21  1  0.575  0.075  0.770  1.0
  S  S22  1  0.500  0.425  0.770  1.0
[/CIF]
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