The structure described by Na9Sm(Ge2Se6)2 crystallizes in the monoclinic C2 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), one Se(5), and one Se(6) atom to form NaSe6 octahedra that share  a cornercorner with one Na(4)Se6 octahedra,  a cornercorner with one Na(5)Se6 octahedra,  a cornercorner with one Na(6)Se6 octahedra,  a cornercorner with one Sm(1)Se6 octahedra,  an edgeedge with one Na(4)Se6 octahedra,  an edgeedge with one Na(5)Se6 octahedra,  an edgeedge with one Na(6)Se6 octahedra,  an edgeedge with one Sm(1)Se6 octahedra, edges with three equivalent Na(2)Se6 octahedra, and edges with three equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Na site, Na(2) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), one Se(5), and one Se(6) atom to form NaSe6 octahedra that share  a cornercorner with one Na(4)Se6 octahedra,  a cornercorner with one Na(5)Se6 octahedra,  a cornercorner with one Na(6)Se6 octahedra,  a cornercorner with one Sm(1)Se6 octahedra,  an edgeedge with one Na(4)Se6 octahedra,  an edgeedge with one Na(5)Se6 octahedra,  an edgeedge with one Na(6)Se6 octahedra,  an edgeedge with one Sm(1)Se6 octahedra, edges with three equivalent Na(1)Se6 octahedra, and edges with three equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the third Na site, Na(3) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), one Se(5), and one Se(6) atom to form NaSe6 octahedra that share  a cornercorner with one Na(4)Se6 octahedra,  a cornercorner with one Na(5)Se6 octahedra,  a cornercorner with one Na(6)Se6 octahedra,  a cornercorner with one Sm(1)Se6 octahedra,  an edgeedge with one Na(4)Se6 octahedra,  an edgeedge with one Na(5)Se6 octahedra,  an edgeedge with one Na(6)Se6 octahedra,  an edgeedge with one Sm(1)Se6 octahedra, edges with three equivalent Na(1)Se6 octahedra, and edges with three equivalent Na(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fourth Na site, Na(4) is bonded to two equivalent Se(1), two equivalent Se(4), and two equivalent Se(5) atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fifth Na site, Na(5) is bonded to two equivalent Se(2), two equivalent Se(4), and two equivalent Se(5) atoms to form NaSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with two equivalent Na(2)Se6 octahedra, corners with two equivalent Na(3)Se6 octahedra,  an edgeedge with one Sm(1)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with two equivalent Na(3)Se6 octahedra, and edges with two equivalent Na(4)Se6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the sixth Na site, Na(6) is bonded to two equivalent Se(1), two equivalent Se(3), and two equivalent Se(6) atoms to form NaSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with two equivalent Na(2)Se6 octahedra, corners with two equivalent Na(3)Se6 octahedra,  an edgeedge with one Na(4)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with two equivalent Na(3)Se6 octahedra, and edges with two equivalent Sm(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Sm(1) is bonded to two equivalent Se(2), two equivalent Se(3), and two equivalent Se(6) atoms to form SmSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with two equivalent Na(2)Se6 octahedra, corners with two equivalent Na(3)Se6 octahedra,  an edgeedge with one Na(5)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with two equivalent Na(3)Se6 octahedra, and edges with two equivalent Na(6)Se6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1), one Se(3), and one Se(5) atom. In the second Ge site, Ge(2) is bonded in a distorted trigonal non-coplanar geometry to one Se(2), one Se(4), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(3) is bonded to one Na(1), one Na(2), one Na(3), one Na(6), one Sm(1), and one Ge(1) atom to form SeNa4SmGe octahedra that share  a cornercorner with one Se(2)Na4SmGe octahedra,  a cornercorner with one Se(6)Na4SmGe octahedra,  a cornercorner with one Se(4)Na5Ge octahedra, corners with two equivalent Se(3)Na4SmGe octahedra, corners with two equivalent Se(1)Na5Ge octahedra,  an edgeedge with one Se(4)Na5Ge octahedra, edges with two equivalent Se(2)Na4SmGe octahedra, edges with two equivalent Se(1)Na5Ge octahedra, edges with two equivalent Se(5)Na5Ge octahedra, and edges with three equivalent Se(6)Na4SmGe octahedra. The corner-sharing octahedral tilt angles range from 4-87°. In the second Se site, Se(4) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(5), and one Ge(2) atom to form SeNa5Ge octahedra that share  a cornercorner with one Se(3)Na4SmGe octahedra,  a cornercorner with one Se(1)Na5Ge octahedra,  a cornercorner with one Se(5)Na5Ge octahedra, corners with two equivalent Se(2)Na4SmGe octahedra, corners with two equivalent Se(4)Na5Ge octahedra,  an edgeedge with one Se(3)Na4SmGe octahedra, edges with two equivalent Se(2)Na4SmGe octahedra, edges with two equivalent Se(6)Na4SmGe octahedra, edges with two equivalent Se(1)Na5Ge octahedra, and edges with three equivalent Se(5)Na5Ge octahedra. The corner-sharing octahedral tilt angles range from 2-86°. In the third Se site, Se(5) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(5), and one Ge(1) atom to form SeNa5Ge octahedra that share  a cornercorner with one Se(2)Na4SmGe octahedra,  a cornercorner with one Se(6)Na4SmGe octahedra,  a cornercorner with one Se(4)Na5Ge octahedra, corners with two equivalent Se(1)Na5Ge octahedra, corners with two equivalent Se(5)Na5Ge octahedra,  an edgeedge with one Se(6)Na4SmGe octahedra, edges with two equivalent Se(2)Na4SmGe octahedra, edges with two equivalent Se(3)Na4SmGe octahedra, edges with two equivalent Se(1)Na5Ge octahedra, and edges with three equivalent Se(4)Na5Ge octahedra. The corner-sharing octahedral tilt angles range from 2-85°. In the fourth Se site, Se(6) is bonded to one Na(1), one Na(2), one Na(3), one Na(6), one Sm(1), and one Ge(2) atom to form SeNa4SmGe octahedra that share  a cornercorner with one Se(3)Na4SmGe octahedra,  a cornercorner with one Se(1)Na5Ge octahedra,  a cornercorner with one Se(5)Na5Ge octahedra, corners with two equivalent Se(2)Na4SmGe octahedra, corners with two equivalent Se(6)Na4SmGe octahedra,  an edgeedge with one Se(5)Na5Ge octahedra, edges with two equivalent Se(2)Na4SmGe octahedra, edges with two equivalent Se(1)Na5Ge octahedra, edges with two equivalent Se(4)Na5Ge octahedra, and edges with three equivalent Se(3)Na4SmGe octahedra. The corner-sharing octahedral tilt angles range from 3-87°. In the fifth Se site, Se(1) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(6), and one Ge(1) atom to form SeNa5Ge octahedra that share  a cornercorner with one Se(2)Na4SmGe octahedra,  a cornercorner with one Se(6)Na4SmGe octahedra,  a cornercorner with one Se(4)Na5Ge octahedra, corners with two equivalent Se(3)Na4SmGe octahedra, corners with two equivalent Se(5)Na5Ge octahedra,  an edgeedge with one Se(2)Na4SmGe octahedra,  an edgeedge with one Se(1)Na5Ge octahedra, edges with two equivalent Se(3)Na4SmGe octahedra, edges with two equivalent Se(6)Na4SmGe octahedra, edges with two equivalent Se(4)Na5Ge octahedra, and edges with two equivalent Se(5)Na5Ge octahedra. The corner-sharing octahedral tilt angles range from 2-87°. In the sixth Se site, Se(2) is bonded to one Na(1), one Na(2), one Na(3), one Na(5), one Sm(1), and one Ge(2) atom to form SeNa4SmGe octahedra that share  a cornercorner with one Se(3)Na4SmGe octahedra,  a cornercorner with one Se(1)Na5Ge octahedra,  a cornercorner with one Se(5)Na5Ge octahedra, corners with two equivalent Se(6)Na4SmGe octahedra, corners with two equivalent Se(4)Na5Ge octahedra,  an edgeedge with one Se(2)Na4SmGe octahedra,  an edgeedge with one Se(1)Na5Ge octahedra, edges with two equivalent Se(3)Na4SmGe octahedra, edges with two equivalent Se(6)Na4SmGe octahedra, edges with two equivalent Se(4)Na5Ge octahedra, and edges with two equivalent Se(5)Na5Ge octahedra. The corner-sharing octahedral tilt angles range from 2-87°. is represented by the CIF card [CIF]
data_Na9Sm(GeSe3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.479
_cell_length_b   9.479
_cell_length_c   8.013
_cell_angle_alpha   78.481
_cell_angle_beta   78.481
_cell_angle_gamma   81.947
_symmetry_Int_Tables_number   1
_cell_volume   687.491
_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
  Na  Na0  1  0.654  0.848  0.748  1.0
  Na  Na1  1  0.152  0.346  0.252  1.0
  Na  Na2  1  0.343  0.151  0.752  1.0
  Na  Na3  1  0.849  0.657  0.248  1.0
  Na  Na4  1  0.003  0.502  0.747  1.0
  Na  Na5  1  0.498  0.997  0.253  1.0
  Na  Na6  1  0.073  0.927  0.500  1.0
  Na  Na7  1  0.932  0.068  0.000  1.0
  Na  Na8  1  0.425  0.575  0.500  1.0
  Sm  Sm9  1  0.572  0.428  0.000  1.0
  Ge  Ge10  1  0.274  0.780  0.133  1.0
  Ge  Ge11  1  0.784  0.279  0.630  1.0
  Ge  Ge12  1  0.220  0.726  0.867  1.0
  Ge  Ge13  1  0.721  0.216  0.370  1.0
  Se  Se14  1  0.138  0.635  0.370  1.0
  Se  Se15  1  0.633  0.147  0.874  1.0
  Se  Se16  1  0.365  0.862  0.630  1.0
  Se  Se17  1  0.853  0.367  0.126  1.0
  Se  Se18  1  0.535  0.709  0.117  1.0
  Se  Se19  1  0.035  0.219  0.624  1.0
  Se  Se20  1  0.222  0.034  0.124  1.0
  Se  Se21  1  0.712  0.532  0.638  1.0
  Se  Se22  1  0.966  0.778  0.876  1.0
  Se  Se23  1  0.468  0.288  0.362  1.0
  Se  Se24  1  0.291  0.465  0.883  1.0
  Se  Se25  1  0.781  0.965  0.376  1.0
[/CIF]
.
The structure described by Na9Sm(Ge2Se6)2 crystallizes in the monoclinic C2 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), one Se(5), and one Se(6) atom to form NaSe6 octahedra that share  a cornercorner with one Na(4)Se6 octahedra,  a cornercorner with one Na(5)Se6 octahedra,  a cornercorner with one Na(6)Se6 octahedra,  a cornercorner with one Sm(1)Se6 octahedra,  an edgeedge with one Na(4)Se6 octahedra,  an edgeedge with one Na(5)Se6 octahedra,  an edgeedge with one Na(6)Se6 octahedra,  an edgeedge with one Sm(1)Se6 octahedra, edges with three equivalent Na(2)Se6 octahedra, and edges with three equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Na site, Na(2) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), one Se(5), and one Se(6) atom to form NaSe6 octahedra that share  a cornercorner with one Na(4)Se6 octahedra,  a cornercorner with one Na(5)Se6 octahedra,  a cornercorner with one Na(6)Se6 octahedra,  a cornercorner with one Sm(1)Se6 octahedra,  an edgeedge with one Na(4)Se6 octahedra,  an edgeedge with one Na(5)Se6 octahedra,  an edgeedge with one Na(6)Se6 octahedra,  an edgeedge with one Sm(1)Se6 octahedra, edges with three equivalent Na(1)Se6 octahedra, and edges with three equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the third Na site, Na(3) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), one Se(5), and one Se(6) atom to form NaSe6 octahedra that share  a cornercorner with one Na(4)Se6 octahedra,  a cornercorner with one Na(5)Se6 octahedra,  a cornercorner with one Na(6)Se6 octahedra,  a cornercorner with one Sm(1)Se6 octahedra,  an edgeedge with one Na(4)Se6 octahedra,  an edgeedge with one Na(5)Se6 octahedra,  an edgeedge with one Na(6)Se6 octahedra,  an edgeedge with one Sm(1)Se6 octahedra, edges with three equivalent Na(1)Se6 octahedra, and edges with three equivalent Na(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fourth Na site, Na(4) is bonded to two equivalent Se(1), two equivalent Se(4), and two equivalent Se(5) atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fifth Na site, Na(5) is bonded to two equivalent Se(2), two equivalent Se(4), and two equivalent Se(5) atoms to form NaSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with two equivalent Na(2)Se6 octahedra, corners with two equivalent Na(3)Se6 octahedra,  an edgeedge with one Sm(1)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with two equivalent Na(3)Se6 octahedra, and edges with two equivalent Na(4)Se6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the sixth Na site, Na(6) is bonded to two equivalent Se(1), two equivalent Se(3), and two equivalent Se(6) atoms to form NaSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with two equivalent Na(2)Se6 octahedra, corners with two equivalent Na(3)Se6 octahedra,  an edgeedge with one Na(4)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with two equivalent Na(3)Se6 octahedra, and edges with two equivalent Sm(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Sm(1) is bonded to two equivalent Se(2), two equivalent Se(3), and two equivalent Se(6) atoms to form SmSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with two equivalent Na(2)Se6 octahedra, corners with two equivalent Na(3)Se6 octahedra,  an edgeedge with one Na(5)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with two equivalent Na(3)Se6 octahedra, and edges with two equivalent Na(6)Se6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1), one Se(3), and one Se(5) atom. In the second Ge site, Ge(2) is bonded in a distorted trigonal non-coplanar geometry to one Se(2), one Se(4), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(3) is bonded to one Na(1), one Na(2), one Na(3), one Na(6), one Sm(1), and one Ge(1) atom to form SeNa4SmGe octahedra that share  a cornercorner with one Se(2)Na4SmGe octahedra,  a cornercorner with one Se(6)Na4SmGe octahedra,  a cornercorner with one Se(4)Na5Ge octahedra, corners with two equivalent Se(3)Na4SmGe octahedra, corners with two equivalent Se(1)Na5Ge octahedra,  an edgeedge with one Se(4)Na5Ge octahedra, edges with two equivalent Se(2)Na4SmGe octahedra, edges with two equivalent Se(1)Na5Ge octahedra, edges with two equivalent Se(5)Na5Ge octahedra, and edges with three equivalent Se(6)Na4SmGe octahedra. The corner-sharing octahedral tilt angles range from 4-87°. In the second Se site, Se(4) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(5), and one Ge(2) atom to form SeNa5Ge octahedra that share  a cornercorner with one Se(3)Na4SmGe octahedra,  a cornercorner with one Se(1)Na5Ge octahedra,  a cornercorner with one Se(5)Na5Ge octahedra, corners with two equivalent Se(2)Na4SmGe octahedra, corners with two equivalent Se(4)Na5Ge octahedra,  an edgeedge with one Se(3)Na4SmGe octahedra, edges with two equivalent Se(2)Na4SmGe octahedra, edges with two equivalent Se(6)Na4SmGe octahedra, edges with two equivalent Se(1)Na5Ge octahedra, and edges with three equivalent Se(5)Na5Ge octahedra. The corner-sharing octahedral tilt angles range from 2-86°. In the third Se site, Se(5) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(5), and one Ge(1) atom to form SeNa5Ge octahedra that share  a cornercorner with one Se(2)Na4SmGe octahedra,  a cornercorner with one Se(6)Na4SmGe octahedra,  a cornercorner with one Se(4)Na5Ge octahedra, corners with two equivalent Se(1)Na5Ge octahedra, corners with two equivalent Se(5)Na5Ge octahedra,  an edgeedge with one Se(6)Na4SmGe octahedra, edges with two equivalent Se(2)Na4SmGe octahedra, edges with two equivalent Se(3)Na4SmGe octahedra, edges with two equivalent Se(1)Na5Ge octahedra, and edges with three equivalent Se(4)Na5Ge octahedra. The corner-sharing octahedral tilt angles range from 2-85°. In the fourth Se site, Se(6) is bonded to one Na(1), one Na(2), one Na(3), one Na(6), one Sm(1), and one Ge(2) atom to form SeNa4SmGe octahedra that share  a cornercorner with one Se(3)Na4SmGe octahedra,  a cornercorner with one Se(1)Na5Ge octahedra,  a cornercorner with one Se(5)Na5Ge octahedra, corners with two equivalent Se(2)Na4SmGe octahedra, corners with two equivalent Se(6)Na4SmGe octahedra,  an edgeedge with one Se(5)Na5Ge octahedra, edges with two equivalent Se(2)Na4SmGe octahedra, edges with two equivalent Se(1)Na5Ge octahedra, edges with two equivalent Se(4)Na5Ge octahedra, and edges with three equivalent Se(3)Na4SmGe octahedra. The corner-sharing octahedral tilt angles range from 3-87°. In the fifth Se site, Se(1) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Na(6), and one Ge(1) atom to form SeNa5Ge octahedra that share  a cornercorner with one Se(2)Na4SmGe octahedra,  a cornercorner with one Se(6)Na4SmGe octahedra,  a cornercorner with one Se(4)Na5Ge octahedra, corners with two equivalent Se(3)Na4SmGe octahedra, corners with two equivalent Se(5)Na5Ge octahedra,  an edgeedge with one Se(2)Na4SmGe octahedra,  an edgeedge with one Se(1)Na5Ge octahedra, edges with two equivalent Se(3)Na4SmGe octahedra, edges with two equivalent Se(6)Na4SmGe octahedra, edges with two equivalent Se(4)Na5Ge octahedra, and edges with two equivalent Se(5)Na5Ge octahedra. The corner-sharing octahedral tilt angles range from 2-87°. In the sixth Se site, Se(2) is bonded to one Na(1), one Na(2), one Na(3), one Na(5), one Sm(1), and one Ge(2) atom to form SeNa4SmGe octahedra that share  a cornercorner with one Se(3)Na4SmGe octahedra,  a cornercorner with one Se(1)Na5Ge octahedra,  a cornercorner with one Se(5)Na5Ge octahedra, corners with two equivalent Se(6)Na4SmGe octahedra, corners with two equivalent Se(4)Na5Ge octahedra,  an edgeedge with one Se(2)Na4SmGe octahedra,  an edgeedge with one Se(1)Na5Ge octahedra, edges with two equivalent Se(3)Na4SmGe octahedra, edges with two equivalent Se(6)Na4SmGe octahedra, edges with two equivalent Se(4)Na5Ge octahedra, and edges with two equivalent Se(5)Na5Ge octahedra. The corner-sharing octahedral tilt angles range from 2-87°. is represented by the CIF card [CIF]
data_Na9Sm(GeSe3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.479
_cell_length_b   9.479
_cell_length_c   8.013
_cell_angle_alpha   78.481
_cell_angle_beta   78.481
_cell_angle_gamma   81.947
_symmetry_Int_Tables_number   1
_cell_volume   687.491
_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
  Na  Na0  1  0.654  0.848  0.748  1.0
  Na  Na1  1  0.152  0.346  0.252  1.0
  Na  Na2  1  0.343  0.151  0.752  1.0
  Na  Na3  1  0.849  0.657  0.248  1.0
  Na  Na4  1  0.003  0.502  0.747  1.0
  Na  Na5  1  0.498  0.997  0.253  1.0
  Na  Na6  1  0.073  0.927  0.500  1.0
  Na  Na7  1  0.932  0.068  0.000  1.0
  Na  Na8  1  0.425  0.575  0.500  1.0
  Sm  Sm9  1  0.572  0.428  0.000  1.0
  Ge  Ge10  1  0.274  0.780  0.133  1.0
  Ge  Ge11  1  0.784  0.279  0.630  1.0
  Ge  Ge12  1  0.220  0.726  0.867  1.0
  Ge  Ge13  1  0.721  0.216  0.370  1.0
  Se  Se14  1  0.138  0.635  0.370  1.0
  Se  Se15  1  0.633  0.147  0.874  1.0
  Se  Se16  1  0.365  0.862  0.630  1.0
  Se  Se17  1  0.853  0.367  0.126  1.0
  Se  Se18  1  0.535  0.709  0.117  1.0
  Se  Se19  1  0.035  0.219  0.624  1.0
  Se  Se20  1  0.222  0.034  0.124  1.0
  Se  Se21  1  0.712  0.532  0.638  1.0
  Se  Se22  1  0.966  0.778  0.876  1.0
  Se  Se23  1  0.468  0.288  0.362  1.0
  Se  Se24  1  0.291  0.465  0.883  1.0
  Se  Se25  1  0.781  0.965  0.376  1.0
[/CIF]
.