The material described by Cs2Bi8Se13 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one Se(1), one Se(7), two equivalent Se(12), two equivalent Se(4), and three equivalent Se(5) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one Se(12), one Se(13), one Se(9), two equivalent Se(3), two equivalent Se(7), and two equivalent Se(8) atoms. There are eight inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(6), two equivalent Se(4), and three equivalent Se(10) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Bi site, Bi(2) is bonded to one Se(13), one Se(4), two equivalent Se(6), and two equivalent Se(7) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Bi site, Bi(3) is bonded to one Se(1), one Se(4), two equivalent Se(10), and two equivalent Se(5) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the fourth Bi site, Bi(4) is bonded to one Se(13), two equivalent Se(2), and three equivalent Se(3) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fifth Bi site, Bi(5) is bonded to one Se(10), one Se(11), two equivalent Se(1), and two equivalent Se(6) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the sixth Bi site, Bi(6) is bonded to one Se(2), one Se(6), two equivalent Se(11), and two equivalent Se(13) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the seventh Bi site, Bi(7) is bonded to two equivalent Se(8) and three equivalent Se(9) atoms to form BiSe5 square pyramids that share corners with two equivalent Bi(8)Se6 octahedra and edges with four equivalent Bi(7)Se5 square pyramids. The corner-sharing octahedral tilt angles are 67°. In the eighth Bi site, Bi(8) is bonded to one Se(1), one Se(8), two equivalent Se(11), and two equivalent Se(12) atoms to form distorted BiSe6 octahedra that share  a cornercorner with one Bi(3)Se6 octahedra, corners with two equivalent Bi(6)Se6 octahedra, corners with two equivalent Bi(7)Se5 square pyramids,  an edgeedge with one Bi(6)Se6 octahedra, edges with two equivalent Bi(5)Se6 octahedra, and edges with two equivalent Bi(8)Se6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. There are thirteen inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cs(1), one Bi(3), one Bi(8), and two equivalent Bi(5) atoms to form distorted SeCsBi4 trigonal bipyramids that share corners with two equivalent Se(6)Bi6 octahedra, corners with three equivalent Se(4)Cs2Bi4 octahedra, corners with two equivalent Se(1)CsBi4 trigonal bipyramids,  an edgeedge with one Se(6)Bi6 octahedra, edges with two equivalent Se(10)Bi6 octahedra, edges with two equivalent Se(11)Bi5 square pyramids, and edges with two equivalent Se(12)Cs3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-31°. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Bi(6) and two equivalent Bi(4) atoms. In the third Se site, Se(3) is bonded to two equivalent Cs(2) and three equivalent Bi(4) atoms to form distorted SeCs2Bi3 trigonal bipyramids that share  a cornercorner with one Se(13)CsBi4 trigonal bipyramid, corners with two equivalent Se(12)Cs3Bi2 trigonal bipyramids, edges with two equivalent Se(13)CsBi4 trigonal bipyramids, and edges with four equivalent Se(3)Cs2Bi3 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to two equivalent Cs(1), one Bi(2), one Bi(3), and two equivalent Bi(1) atoms to form distorted SeCs2Bi4 octahedra that share corners with two equivalent Se(10)Bi6 octahedra,  a cornercorner with one Se(13)CsBi4 trigonal bipyramid, corners with two equivalent Se(12)Cs3Bi2 trigonal bipyramids, corners with three equivalent Se(1)CsBi4 trigonal bipyramids, edges with two equivalent Se(6)Bi6 octahedra, edges with two equivalent Se(4)Cs2Bi4 octahedra, edges with three equivalent Se(10)Bi6 octahedra, and  an edgeedge with one Se(12)Cs3Bi2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Bi(3) atoms. In the sixth Se site, Se(6) is bonded to one Bi(1), one Bi(6), two equivalent Bi(2), and two equivalent Bi(5) atoms to form SeBi6 octahedra that share  a cornercorner with one Se(10)Bi6 octahedra, corners with two equivalent Se(1)CsBi4 trigonal bipyramids, edges with two equivalent Se(10)Bi6 octahedra, edges with two equivalent Se(6)Bi6 octahedra, edges with two equivalent Se(4)Cs2Bi4 octahedra, edges with two equivalent Se(11)Bi5 square pyramids,  an edgeedge with one Se(1)CsBi4 trigonal bipyramid, and edges with two equivalent Se(13)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the seventh Se site, Se(7) is bonded in a 5-coordinate geometry to one Cs(1), two equivalent Cs(2), and two equivalent Bi(2) atoms. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to two equivalent Cs(2), one Bi(8), and two equivalent Bi(7) atoms. In the ninth Se site, Se(9) is bonded in a rectangular see-saw-like geometry to one Cs(2) and three equivalent Bi(7) atoms. In the tenth Se site, Se(10) is bonded to one Bi(5), two equivalent Bi(3), and three equivalent Bi(1) atoms to form SeBi6 octahedra that share  a cornercorner with one Se(6)Bi6 octahedra, corners with two equivalent Se(4)Cs2Bi4 octahedra,  a cornercorner with one Se(11)Bi5 square pyramid, edges with two equivalent Se(6)Bi6 octahedra, edges with three equivalent Se(4)Cs2Bi4 octahedra, edges with four equivalent Se(10)Bi6 octahedra, and edges with two equivalent Se(1)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-9°. In the eleventh Se site, Se(11) is bonded to one Bi(5), two equivalent Bi(6), and two equivalent Bi(8) atoms to form SeBi5 square pyramids that share  a cornercorner with one Se(10)Bi6 octahedra, corners with two equivalent Se(12)Cs3Bi2 trigonal bipyramids, corners with two equivalent Se(13)CsBi4 trigonal bipyramids, edges with two equivalent Se(6)Bi6 octahedra, edges with two equivalent Se(11)Bi5 square pyramids,  an edgeedge with one Se(12)Cs3Bi2 trigonal bipyramid,  an edgeedge with one Se(13)CsBi4 trigonal bipyramid, and edges with two equivalent Se(1)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth Se site, Se(12) is bonded to one Cs(2), two equivalent Cs(1), and two equivalent Bi(8) atoms to form distorted SeCs3Bi2 trigonal bipyramids that share corners with two equivalent Se(4)Cs2Bi4 octahedra, corners with two equivalent Se(11)Bi5 square pyramids,  a cornercorner with one Se(13)CsBi4 trigonal bipyramid, corners with two equivalent Se(3)Cs2Bi3 trigonal bipyramids,  an edgeedge with one Se(4)Cs2Bi4 octahedra,  an edgeedge with one Se(11)Bi5 square pyramid, edges with two equivalent Se(12)Cs3Bi2 trigonal bipyramids, and edges with two equivalent Se(1)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the thirteenth Se site, Se(13) is bonded to one Cs(2), one Bi(2), one Bi(4), and two equivalent Bi(6) atoms to form distorted SeCsBi4 trigonal bipyramids that share  a cornercorner with one Se(4)Cs2Bi4 octahedra, corners with two equivalent Se(11)Bi5 square pyramids,  a cornercorner with one Se(3)Cs2Bi3 trigonal bipyramid,  a cornercorner with one Se(12)Cs3Bi2 trigonal bipyramid, corners with two equivalent Se(13)CsBi4 trigonal bipyramids, edges with two equivalent Se(6)Bi6 octahedra,  an edgeedge with one Se(11)Bi5 square pyramid, and edges with two equivalent Se(3)Cs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Bi8Se13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.226
_cell_length_b   14.147
_cell_length_c   25.388
_cell_angle_alpha   83.025
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1506.636
_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
  Cs  Cs0  1  0.250  0.586  0.880  1.0
  Cs  Cs1  1  0.750  0.414  0.120  1.0
  Cs  Cs2  1  0.250  0.275  0.361  1.0
  Cs  Cs3  1  0.750  0.725  0.639  1.0
  Bi  Bi4  1  0.250  0.956  0.931  1.0
  Bi  Bi5  1  0.250  0.110  0.212  1.0
  Bi  Bi6  1  0.750  0.725  0.032  1.0
  Bi  Bi7  1  0.250  0.275  0.968  1.0
  Bi  Bi8  1  0.250  0.947  0.441  1.0
  Bi  Bi9  1  0.250  0.804  0.169  1.0
  Bi  Bi10  1  0.250  0.123  0.691  1.0
  Bi  Bi11  1  0.250  0.573  0.437  1.0
  Bi  Bi12  1  0.250  0.435  0.732  1.0
  Bi  Bi13  1  0.750  0.427  0.563  1.0
  Bi  Bi14  1  0.750  0.890  0.788  1.0
  Bi  Bi15  1  0.750  0.053  0.559  1.0
  Bi  Bi16  1  0.750  0.044  0.069  1.0
  Bi  Bi17  1  0.750  0.196  0.831  1.0
  Bi  Bi18  1  0.750  0.877  0.309  1.0
  Bi  Bi19  1  0.750  0.565  0.268  1.0
  Se  Se20  1  0.250  0.326  0.854  1.0
  Se  Se21  1  0.250  0.191  0.584  1.0
  Se  Se22  1  0.250  0.906  0.552  1.0
  Se  Se23  1  0.250  0.179  0.087  1.0
  Se  Se24  1  0.750  0.809  0.416  1.0
  Se  Se25  1  0.250  0.599  0.022  1.0
  Se  Se26  1  0.750  0.401  0.978  1.0
  Se  Se27  1  0.750  0.954  0.181  1.0
  Se  Se28  1  0.750  0.228  0.235  1.0
  Se  Se29  1  0.750  0.094  0.448  1.0
  Se  Se30  1  0.250  0.510  0.627  1.0
  Se  Se31  1  0.750  0.821  0.913  1.0
  Se  Se32  1  0.250  0.772  0.765  1.0
  Se  Se33  1  0.750  0.609  0.513  1.0
  Se  Se34  1  0.250  0.896  0.048  1.0
  Se  Se35  1  0.750  0.104  0.952  1.0
  Se  Se36  1  0.750  0.262  0.721  1.0
  Se  Se37  1  0.250  0.449  0.240  1.0
  Se  Se38  1  0.750  0.551  0.760  1.0
  Se  Se39  1  0.250  0.017  0.320  1.0
  Se  Se40  1  0.250  0.738  0.279  1.0
  Se  Se41  1  0.750  0.983  0.680  1.0
  Se  Se42  1  0.750  0.674  0.146  1.0
  Se  Se43  1  0.250  0.391  0.487  1.0
  Se  Se44  1  0.250  0.046  0.819  1.0
  Se  Se45  1  0.750  0.490  0.373  1.0
[/CIF]
.
The material described by Cs2Bi8Se13 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one Se(1), one Se(7), two equivalent Se(12), two equivalent Se(4), and three equivalent Se(5) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one Se(12), one Se(13), one Se(9), two equivalent Se(3), two equivalent Se(7), and two equivalent Se(8) atoms. There are eight inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(6), two equivalent Se(4), and three equivalent Se(10) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Bi site, Bi(2) is bonded to one Se(13), one Se(4), two equivalent Se(6), and two equivalent Se(7) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Bi site, Bi(3) is bonded to one Se(1), one Se(4), two equivalent Se(10), and two equivalent Se(5) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the fourth Bi site, Bi(4) is bonded to one Se(13), two equivalent Se(2), and three equivalent Se(3) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fifth Bi site, Bi(5) is bonded to one Se(10), one Se(11), two equivalent Se(1), and two equivalent Se(6) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the sixth Bi site, Bi(6) is bonded to one Se(2), one Se(6), two equivalent Se(11), and two equivalent Se(13) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the seventh Bi site, Bi(7) is bonded to two equivalent Se(8) and three equivalent Se(9) atoms to form BiSe5 square pyramids that share corners with two equivalent Bi(8)Se6 octahedra and edges with four equivalent Bi(7)Se5 square pyramids. The corner-sharing octahedral tilt angles are 67°. In the eighth Bi site, Bi(8) is bonded to one Se(1), one Se(8), two equivalent Se(11), and two equivalent Se(12) atoms to form distorted BiSe6 octahedra that share  a cornercorner with one Bi(3)Se6 octahedra, corners with two equivalent Bi(6)Se6 octahedra, corners with two equivalent Bi(7)Se5 square pyramids,  an edgeedge with one Bi(6)Se6 octahedra, edges with two equivalent Bi(5)Se6 octahedra, and edges with two equivalent Bi(8)Se6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. There are thirteen inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cs(1), one Bi(3), one Bi(8), and two equivalent Bi(5) atoms to form distorted SeCsBi4 trigonal bipyramids that share corners with two equivalent Se(6)Bi6 octahedra, corners with three equivalent Se(4)Cs2Bi4 octahedra, corners with two equivalent Se(1)CsBi4 trigonal bipyramids,  an edgeedge with one Se(6)Bi6 octahedra, edges with two equivalent Se(10)Bi6 octahedra, edges with two equivalent Se(11)Bi5 square pyramids, and edges with two equivalent Se(12)Cs3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-31°. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Bi(6) and two equivalent Bi(4) atoms. In the third Se site, Se(3) is bonded to two equivalent Cs(2) and three equivalent Bi(4) atoms to form distorted SeCs2Bi3 trigonal bipyramids that share  a cornercorner with one Se(13)CsBi4 trigonal bipyramid, corners with two equivalent Se(12)Cs3Bi2 trigonal bipyramids, edges with two equivalent Se(13)CsBi4 trigonal bipyramids, and edges with four equivalent Se(3)Cs2Bi3 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to two equivalent Cs(1), one Bi(2), one Bi(3), and two equivalent Bi(1) atoms to form distorted SeCs2Bi4 octahedra that share corners with two equivalent Se(10)Bi6 octahedra,  a cornercorner with one Se(13)CsBi4 trigonal bipyramid, corners with two equivalent Se(12)Cs3Bi2 trigonal bipyramids, corners with three equivalent Se(1)CsBi4 trigonal bipyramids, edges with two equivalent Se(6)Bi6 octahedra, edges with two equivalent Se(4)Cs2Bi4 octahedra, edges with three equivalent Se(10)Bi6 octahedra, and  an edgeedge with one Se(12)Cs3Bi2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Bi(3) atoms. In the sixth Se site, Se(6) is bonded to one Bi(1), one Bi(6), two equivalent Bi(2), and two equivalent Bi(5) atoms to form SeBi6 octahedra that share  a cornercorner with one Se(10)Bi6 octahedra, corners with two equivalent Se(1)CsBi4 trigonal bipyramids, edges with two equivalent Se(10)Bi6 octahedra, edges with two equivalent Se(6)Bi6 octahedra, edges with two equivalent Se(4)Cs2Bi4 octahedra, edges with two equivalent Se(11)Bi5 square pyramids,  an edgeedge with one Se(1)CsBi4 trigonal bipyramid, and edges with two equivalent Se(13)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the seventh Se site, Se(7) is bonded in a 5-coordinate geometry to one Cs(1), two equivalent Cs(2), and two equivalent Bi(2) atoms. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to two equivalent Cs(2), one Bi(8), and two equivalent Bi(7) atoms. In the ninth Se site, Se(9) is bonded in a rectangular see-saw-like geometry to one Cs(2) and three equivalent Bi(7) atoms. In the tenth Se site, Se(10) is bonded to one Bi(5), two equivalent Bi(3), and three equivalent Bi(1) atoms to form SeBi6 octahedra that share  a cornercorner with one Se(6)Bi6 octahedra, corners with two equivalent Se(4)Cs2Bi4 octahedra,  a cornercorner with one Se(11)Bi5 square pyramid, edges with two equivalent Se(6)Bi6 octahedra, edges with three equivalent Se(4)Cs2Bi4 octahedra, edges with four equivalent Se(10)Bi6 octahedra, and edges with two equivalent Se(1)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-9°. In the eleventh Se site, Se(11) is bonded to one Bi(5), two equivalent Bi(6), and two equivalent Bi(8) atoms to form SeBi5 square pyramids that share  a cornercorner with one Se(10)Bi6 octahedra, corners with two equivalent Se(12)Cs3Bi2 trigonal bipyramids, corners with two equivalent Se(13)CsBi4 trigonal bipyramids, edges with two equivalent Se(6)Bi6 octahedra, edges with two equivalent Se(11)Bi5 square pyramids,  an edgeedge with one Se(12)Cs3Bi2 trigonal bipyramid,  an edgeedge with one Se(13)CsBi4 trigonal bipyramid, and edges with two equivalent Se(1)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth Se site, Se(12) is bonded to one Cs(2), two equivalent Cs(1), and two equivalent Bi(8) atoms to form distorted SeCs3Bi2 trigonal bipyramids that share corners with two equivalent Se(4)Cs2Bi4 octahedra, corners with two equivalent Se(11)Bi5 square pyramids,  a cornercorner with one Se(13)CsBi4 trigonal bipyramid, corners with two equivalent Se(3)Cs2Bi3 trigonal bipyramids,  an edgeedge with one Se(4)Cs2Bi4 octahedra,  an edgeedge with one Se(11)Bi5 square pyramid, edges with two equivalent Se(12)Cs3Bi2 trigonal bipyramids, and edges with two equivalent Se(1)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the thirteenth Se site, Se(13) is bonded to one Cs(2), one Bi(2), one Bi(4), and two equivalent Bi(6) atoms to form distorted SeCsBi4 trigonal bipyramids that share  a cornercorner with one Se(4)Cs2Bi4 octahedra, corners with two equivalent Se(11)Bi5 square pyramids,  a cornercorner with one Se(3)Cs2Bi3 trigonal bipyramid,  a cornercorner with one Se(12)Cs3Bi2 trigonal bipyramid, corners with two equivalent Se(13)CsBi4 trigonal bipyramids, edges with two equivalent Se(6)Bi6 octahedra,  an edgeedge with one Se(11)Bi5 square pyramid, and edges with two equivalent Se(3)Cs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Bi8Se13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.226
_cell_length_b   14.147
_cell_length_c   25.388
_cell_angle_alpha   83.025
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1506.636
_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
  Cs  Cs0  1  0.250  0.586  0.880  1.0
  Cs  Cs1  1  0.750  0.414  0.120  1.0
  Cs  Cs2  1  0.250  0.275  0.361  1.0
  Cs  Cs3  1  0.750  0.725  0.639  1.0
  Bi  Bi4  1  0.250  0.956  0.931  1.0
  Bi  Bi5  1  0.250  0.110  0.212  1.0
  Bi  Bi6  1  0.750  0.725  0.032  1.0
  Bi  Bi7  1  0.250  0.275  0.968  1.0
  Bi  Bi8  1  0.250  0.947  0.441  1.0
  Bi  Bi9  1  0.250  0.804  0.169  1.0
  Bi  Bi10  1  0.250  0.123  0.691  1.0
  Bi  Bi11  1  0.250  0.573  0.437  1.0
  Bi  Bi12  1  0.250  0.435  0.732  1.0
  Bi  Bi13  1  0.750  0.427  0.563  1.0
  Bi  Bi14  1  0.750  0.890  0.788  1.0
  Bi  Bi15  1  0.750  0.053  0.559  1.0
  Bi  Bi16  1  0.750  0.044  0.069  1.0
  Bi  Bi17  1  0.750  0.196  0.831  1.0
  Bi  Bi18  1  0.750  0.877  0.309  1.0
  Bi  Bi19  1  0.750  0.565  0.268  1.0
  Se  Se20  1  0.250  0.326  0.854  1.0
  Se  Se21  1  0.250  0.191  0.584  1.0
  Se  Se22  1  0.250  0.906  0.552  1.0
  Se  Se23  1  0.250  0.179  0.087  1.0
  Se  Se24  1  0.750  0.809  0.416  1.0
  Se  Se25  1  0.250  0.599  0.022  1.0
  Se  Se26  1  0.750  0.401  0.978  1.0
  Se  Se27  1  0.750  0.954  0.181  1.0
  Se  Se28  1  0.750  0.228  0.235  1.0
  Se  Se29  1  0.750  0.094  0.448  1.0
  Se  Se30  1  0.250  0.510  0.627  1.0
  Se  Se31  1  0.750  0.821  0.913  1.0
  Se  Se32  1  0.250  0.772  0.765  1.0
  Se  Se33  1  0.750  0.609  0.513  1.0
  Se  Se34  1  0.250  0.896  0.048  1.0
  Se  Se35  1  0.750  0.104  0.952  1.0
  Se  Se36  1  0.750  0.262  0.721  1.0
  Se  Se37  1  0.250  0.449  0.240  1.0
  Se  Se38  1  0.750  0.551  0.760  1.0
  Se  Se39  1  0.250  0.017  0.320  1.0
  Se  Se40  1  0.250  0.738  0.279  1.0
  Se  Se41  1  0.750  0.983  0.680  1.0
  Se  Se42  1  0.750  0.674  0.146  1.0
  Se  Se43  1  0.250  0.391  0.487  1.0
  Se  Se44  1  0.250  0.046  0.819  1.0
  Se  Se45  1  0.750  0.490  0.373  1.0
[/CIF]
.