The compound described by Sm6Ge3Se14 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 Se(1), one Se(4), two equivalent Se(3), two equivalent Se(5), and two equivalent Se(6) atoms. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one Se(1) and three equivalent Se(3) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(4) atoms. In the third Ge site, Ge(3) is bonded in an octahedral geometry to three equivalent Se(5) and three equivalent Se(6) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Sm(1) and one Ge(1) atom to form corner-sharing SeSm3Ge tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Sm(2) and one Ge(2) atom to form corner-sharing SeSm3Ge tetrahedra. In the third Se site, Se(3) 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 fourth Se site, Se(4) 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 fifth Se site, Se(5) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Ge(3) atom to form distorted SeSm4Ge trigonal bipyramids that share corners with two equivalent Se(1)Sm3Ge tetrahedra, corners with two equivalent Se(2)Sm3Ge tetrahedra, corners with two equivalent Se(5)Sm4Ge trigonal bipyramids, and edges with two equivalent Se(5)Sm4Ge trigonal bipyramids. In the sixth Se site, Se(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 file [CIF]
data_Sm6Ge3Se14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.540
_cell_length_b   10.540
_cell_length_c   6.066
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   583.636
_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  0.106  0.754  1.0
  Sm  Sm1  1  0.796  0.691  0.754  1.0
  Sm  Sm2  1  0.894  0.204  0.754  1.0
  Sm  Sm3  1  0.025  0.561  0.248  1.0
  Sm  Sm4  1  0.536  0.975  0.248  1.0
  Sm  Sm5  1  0.439  0.464  0.248  1.0
  Ge  Ge6  1  0.000  1.000  0.170  1.0
  Ge  Ge7  1  0.333  0.667  0.664  1.0
  Ge  Ge8  1  0.667  0.333  0.520  1.0
  Se  Se9  1  0.000  1.000  0.553  1.0
  Se  Se10  1  0.333  0.667  0.047  1.0
  Se  Se11  1  0.150  0.234  0.009  1.0
  Se  Se12  1  0.084  0.850  0.009  1.0
  Se  Se13  1  0.766  0.916  0.009  1.0
  Se  Se14  1  0.183  0.432  0.504  1.0
  Se  Se15  1  0.249  0.817  0.504  1.0
  Se  Se16  1  0.568  0.751  0.504  1.0
  Se  Se17  1  0.411  0.173  0.282  1.0
  Se  Se18  1  0.763  0.589  0.281  1.0
  Se  Se19  1  0.827  0.237  0.282  1.0
  Se  Se20  1  0.925  0.498  0.773  1.0
  Se  Se21  1  0.573  0.075  0.773  1.0
  Se  Se22  1  0.502  0.427  0.773  1.0
[/CIF]
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The compound described by Sm6Ge3Se14 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 Se(1), one Se(4), two equivalent Se(3), two equivalent Se(5), and two equivalent Se(6) atoms. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one Se(1) and three equivalent Se(3) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(4) atoms. In the third Ge site, Ge(3) is bonded in an octahedral geometry to three equivalent Se(5) and three equivalent Se(6) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Sm(1) and one Ge(1) atom to form corner-sharing SeSm3Ge tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Sm(2) and one Ge(2) atom to form corner-sharing SeSm3Ge tetrahedra. In the third Se site, Se(3) 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 fourth Se site, Se(4) 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 fifth Se site, Se(5) is bonded to two equivalent Sm(1), two equivalent Sm(2), and one Ge(3) atom to form distorted SeSm4Ge trigonal bipyramids that share corners with two equivalent Se(1)Sm3Ge tetrahedra, corners with two equivalent Se(2)Sm3Ge tetrahedra, corners with two equivalent Se(5)Sm4Ge trigonal bipyramids, and edges with two equivalent Se(5)Sm4Ge trigonal bipyramids. In the sixth Se site, Se(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 file [CIF]
data_Sm6Ge3Se14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.540
_cell_length_b   10.540
_cell_length_c   6.066
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   583.636
_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  0.106  0.754  1.0
  Sm  Sm1  1  0.796  0.691  0.754  1.0
  Sm  Sm2  1  0.894  0.204  0.754  1.0
  Sm  Sm3  1  0.025  0.561  0.248  1.0
  Sm  Sm4  1  0.536  0.975  0.248  1.0
  Sm  Sm5  1  0.439  0.464  0.248  1.0
  Ge  Ge6  1  0.000  1.000  0.170  1.0
  Ge  Ge7  1  0.333  0.667  0.664  1.0
  Ge  Ge8  1  0.667  0.333  0.520  1.0
  Se  Se9  1  0.000  1.000  0.553  1.0
  Se  Se10  1  0.333  0.667  0.047  1.0
  Se  Se11  1  0.150  0.234  0.009  1.0
  Se  Se12  1  0.084  0.850  0.009  1.0
  Se  Se13  1  0.766  0.916  0.009  1.0
  Se  Se14  1  0.183  0.432  0.504  1.0
  Se  Se15  1  0.249  0.817  0.504  1.0
  Se  Se16  1  0.568  0.751  0.504  1.0
  Se  Se17  1  0.411  0.173  0.282  1.0
  Se  Se18  1  0.763  0.589  0.281  1.0
  Se  Se19  1  0.827  0.237  0.282  1.0
  Se  Se20  1  0.925  0.498  0.773  1.0
  Se  Se21  1  0.573  0.075  0.773  1.0
  Se  Se22  1  0.502  0.427  0.773  1.0
[/CIF]
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