The crystal structure described by Cs3Bi7Se12 crystallizes in the monoclinic Cm space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Se(4), one Se(7), two equivalent Se(10), two equivalent Se(3), and two equivalent Se(6) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Se(3), one Se(9), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(8) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one Se(10), one Se(6), two equivalent Se(1), and two equivalent Se(11) atoms. There are seven inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(11), one Se(12), two equivalent Se(2), 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 4-6°. In the second Bi site, Bi(2) is bonded to one Se(5), one Se(7), two equivalent Se(12), and two equivalent Se(3) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Bi site, Bi(3) is bonded to one Se(12), one Se(8), two equivalent Se(1), and two equivalent Se(7) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Bi site, Bi(4) is bonded to one Se(6), one Se(9), two equivalent Se(2), and two equivalent Se(4) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the fifth Bi site, Bi(5) is bonded to one Se(10), one Se(2), two equivalent Se(11), and two equivalent Se(9) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the sixth Bi site, Bi(6) is bonded to one Se(1), one Se(2), two equivalent Se(12), 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 4-6°. In the seventh Bi site, Bi(7) is bonded to one Se(7), one Se(9), two equivalent Se(10), and two equivalent Se(8) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(3), one Bi(6), and two equivalent Bi(3) atoms to form SeCs2Bi3 square pyramids that share  a cornercorner with one Se(2)Bi6 octahedra, corners with two equivalent Se(11)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(8)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(7)CsBi4 trigonal bipyramids, edges with two equivalent Se(12)Bi6 octahedra, edges with two equivalent Se(6)Cs3Bi3 octahedra, edges with two equivalent Se(1)Cs2Bi3 square pyramids,  an edgeedge with one Se(11)Cs2Bi3 trigonal bipyramid, and  an edgeedge with one Se(7)CsBi4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the second Se site, Se(2) is bonded to one Bi(5), one Bi(6), two equivalent Bi(1), and two equivalent Bi(4) atoms to form SeBi6 octahedra that share  a cornercorner with one Se(1)Cs2Bi3 square pyramid, corners with two equivalent Se(5)Cs2Bi3 square pyramids, edges with two equivalent Se(12)Bi6 octahedra, edges with two equivalent Se(2)Bi6 octahedra, edges with two equivalent Se(6)Cs3Bi3 octahedra,  an edgeedge with one Se(5)Cs2Bi3 square pyramid, edges with two equivalent Se(11)Cs2Bi3 trigonal bipyramids, and edges with two equivalent Se(9)CsBi4 trigonal bipyramids. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), and two equivalent Bi(2) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Cs(1), two equivalent Cs(2), and two equivalent Bi(4) atoms. In the fifth Se site, Se(5) is bonded to two equivalent Cs(2), one Bi(2), and two equivalent Bi(1) atoms to form SeCs2Bi3 square pyramids that share corners with two equivalent Se(2)Bi6 octahedra,  a cornercorner with one Se(7)CsBi4 trigonal bipyramid, corners with two equivalent Se(11)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(8)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(9)CsBi4 trigonal bipyramids,  an edgeedge with one Se(2)Bi6 octahedra, edges with two equivalent Se(12)Bi6 octahedra, edges with two equivalent Se(5)Cs2Bi3 square pyramids, and  an edgeedge with one Se(8)Cs2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the sixth Se site, Se(6) is bonded to one Cs(3), two equivalent Cs(1), one Bi(4), and two equivalent Bi(6) atoms to form SeCs3Bi3 octahedra that share corners with two equivalent Se(12)Bi6 octahedra,  a cornercorner with one Se(9)CsBi4 trigonal bipyramid, corners with two equivalent Se(11)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(7)CsBi4 trigonal bipyramids,  an edgeedge with one Se(12)Bi6 octahedra, edges with two equivalent Se(2)Bi6 octahedra, edges with two equivalent Se(6)Cs3Bi3 octahedra, and edges with two equivalent Se(1)Cs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the seventh Se site, Se(7) is bonded to one Cs(1), one Bi(2), one Bi(7), and two equivalent Bi(3) atoms to form SeCsBi4 trigonal bipyramids that share corners with two equivalent Se(6)Cs3Bi3 octahedra,  a cornercorner with one Se(5)Cs2Bi3 square pyramid, corners with two equivalent Se(1)Cs2Bi3 square pyramids,  a cornercorner with one Se(9)CsBi4 trigonal bipyramid, corners with two equivalent Se(7)CsBi4 trigonal bipyramids, edges with two equivalent Se(12)Bi6 octahedra,  an edgeedge with one Se(1)Cs2Bi3 square pyramid, and edges with two equivalent Se(8)Cs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. In the eighth Se site, Se(8) is bonded to two equivalent Cs(2), one Bi(3), and two equivalent Bi(7) atoms to form distorted SeCs2Bi3 trigonal bipyramids that share  a cornercorner with one Se(12)Bi6 octahedra, corners with two equivalent Se(1)Cs2Bi3 square pyramids, corners with two equivalent Se(5)Cs2Bi3 square pyramids,  an edgeedge with one Se(5)Cs2Bi3 square pyramid, edges with two equivalent Se(8)Cs2Bi3 trigonal bipyramids, edges with two equivalent Se(7)CsBi4 trigonal bipyramids, and edges with two equivalent Se(9)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the ninth Se site, Se(9) is bonded to one Cs(2), one Bi(4), one Bi(7), and two equivalent Bi(5) atoms to form SeCsBi4 trigonal bipyramids that share  a cornercorner with one Se(6)Cs3Bi3 octahedra, corners with two equivalent Se(5)Cs2Bi3 square pyramids,  a cornercorner with one Se(7)CsBi4 trigonal bipyramid, corners with two equivalent Se(11)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(9)CsBi4 trigonal bipyramids, edges with two equivalent Se(2)Bi6 octahedra,  an edgeedge with one Se(11)Cs2Bi3 trigonal bipyramid, and edges with two equivalent Se(8)Cs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the tenth Se site, Se(10) is bonded in a 6-coordinate geometry to one Cs(3), two equivalent Cs(1), one Bi(5), and two equivalent Bi(7) atoms. In the eleventh Se site, Se(11) is bonded to two equivalent Cs(3), one Bi(1), and two equivalent Bi(5) atoms to form distorted SeCs2Bi3 trigonal bipyramids that share  a cornercorner with one Se(12)Bi6 octahedra, corners with two equivalent Se(6)Cs3Bi3 octahedra, corners with two equivalent Se(1)Cs2Bi3 square pyramids, corners with two equivalent Se(5)Cs2Bi3 square pyramids, corners with two equivalent Se(9)CsBi4 trigonal bipyramids, edges with two equivalent Se(2)Bi6 octahedra,  an edgeedge with one Se(1)Cs2Bi3 square pyramid,  an edgeedge with one Se(9)CsBi4 trigonal bipyramid, and edges with two equivalent Se(11)Cs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-42°. In the twelfth Se site, Se(12) is bonded to one Bi(1), one Bi(3), two equivalent Bi(2), and two equivalent Bi(6) atoms to form SeBi6 octahedra that share corners with two equivalent Se(6)Cs3Bi3 octahedra,  a cornercorner with one Se(11)Cs2Bi3 trigonal bipyramid,  a cornercorner with one Se(8)Cs2Bi3 trigonal bipyramid,  an edgeedge with one Se(6)Cs3Bi3 octahedra, edges with two equivalent Se(12)Bi6 octahedra, edges with two equivalent Se(2)Bi6 octahedra, edges with two equivalent Se(1)Cs2Bi3 square pyramids, edges with two equivalent Se(5)Cs2Bi3 square pyramids, and edges with two equivalent Se(7)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3Bi7Se12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.057
_cell_length_b   14.057
_cell_length_c   13.417
_cell_angle_alpha   73.094
_cell_angle_beta   73.094
_cell_angle_gamma   17.531
_symmetry_Int_Tables_number   1
_cell_volume   763.229
_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
  Cs  Cs0  1  0.638  0.638  0.121  1.0
  Cs  Cs1  1  0.365  0.365  0.868  1.0
  Cs  Cs2  1  0.027  0.027  0.427  1.0
  Bi  Bi3  1  0.319  0.319  0.521  1.0
  Bi  Bi4  1  0.723  0.723  0.785  1.0
  Bi  Bi5  1  0.086  0.086  0.741  1.0
  Bi  Bi6  1  0.278  0.278  0.213  1.0
  Bi  Bi7  1  0.912  0.912  0.258  1.0
  Bi  Bi8  1  0.681  0.681  0.479  1.0
  Bi  Bi9  1  0.500  0.500  0.999  1.0
  Se  Se10  1  0.577  0.577  0.591  1.0
  Se  Se11  1  0.799  0.799  0.379  1.0
  Se  Se12  1  0.230  0.230  0.917  1.0
  Se  Se13  1  0.770  0.770  0.083  1.0
  Se  Se14  1  0.828  0.828  0.667  1.0
  Se  Se15  1  0.170  0.170  0.333  1.0
  Se  Se16  1  0.606  0.606  0.876  1.0
  Se  Se17  1  0.982  0.982  0.858  1.0
  Se  Se18  1  0.392  0.392  0.124  1.0
  Se  Se19  1  0.018  0.018  0.142  1.0
  Se  Se20  1  0.424  0.424  0.407  1.0
  Se  Se21  1  0.201  0.201  0.620  1.0
[/CIF]
.
The crystal structure described by Cs3Bi7Se12 crystallizes in the monoclinic Cm space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Se(4), one Se(7), two equivalent Se(10), two equivalent Se(3), and two equivalent Se(6) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Se(3), one Se(9), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(8) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one Se(10), one Se(6), two equivalent Se(1), and two equivalent Se(11) atoms. There are seven inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(11), one Se(12), two equivalent Se(2), 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 4-6°. In the second Bi site, Bi(2) is bonded to one Se(5), one Se(7), two equivalent Se(12), and two equivalent Se(3) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Bi site, Bi(3) is bonded to one Se(12), one Se(8), two equivalent Se(1), and two equivalent Se(7) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Bi site, Bi(4) is bonded to one Se(6), one Se(9), two equivalent Se(2), and two equivalent Se(4) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the fifth Bi site, Bi(5) is bonded to one Se(10), one Se(2), two equivalent Se(11), and two equivalent Se(9) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the sixth Bi site, Bi(6) is bonded to one Se(1), one Se(2), two equivalent Se(12), 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 4-6°. In the seventh Bi site, Bi(7) is bonded to one Se(7), one Se(9), two equivalent Se(10), and two equivalent Se(8) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(3), one Bi(6), and two equivalent Bi(3) atoms to form SeCs2Bi3 square pyramids that share  a cornercorner with one Se(2)Bi6 octahedra, corners with two equivalent Se(11)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(8)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(7)CsBi4 trigonal bipyramids, edges with two equivalent Se(12)Bi6 octahedra, edges with two equivalent Se(6)Cs3Bi3 octahedra, edges with two equivalent Se(1)Cs2Bi3 square pyramids,  an edgeedge with one Se(11)Cs2Bi3 trigonal bipyramid, and  an edgeedge with one Se(7)CsBi4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the second Se site, Se(2) is bonded to one Bi(5), one Bi(6), two equivalent Bi(1), and two equivalent Bi(4) atoms to form SeBi6 octahedra that share  a cornercorner with one Se(1)Cs2Bi3 square pyramid, corners with two equivalent Se(5)Cs2Bi3 square pyramids, edges with two equivalent Se(12)Bi6 octahedra, edges with two equivalent Se(2)Bi6 octahedra, edges with two equivalent Se(6)Cs3Bi3 octahedra,  an edgeedge with one Se(5)Cs2Bi3 square pyramid, edges with two equivalent Se(11)Cs2Bi3 trigonal bipyramids, and edges with two equivalent Se(9)CsBi4 trigonal bipyramids. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), and two equivalent Bi(2) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Cs(1), two equivalent Cs(2), and two equivalent Bi(4) atoms. In the fifth Se site, Se(5) is bonded to two equivalent Cs(2), one Bi(2), and two equivalent Bi(1) atoms to form SeCs2Bi3 square pyramids that share corners with two equivalent Se(2)Bi6 octahedra,  a cornercorner with one Se(7)CsBi4 trigonal bipyramid, corners with two equivalent Se(11)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(8)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(9)CsBi4 trigonal bipyramids,  an edgeedge with one Se(2)Bi6 octahedra, edges with two equivalent Se(12)Bi6 octahedra, edges with two equivalent Se(5)Cs2Bi3 square pyramids, and  an edgeedge with one Se(8)Cs2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the sixth Se site, Se(6) is bonded to one Cs(3), two equivalent Cs(1), one Bi(4), and two equivalent Bi(6) atoms to form SeCs3Bi3 octahedra that share corners with two equivalent Se(12)Bi6 octahedra,  a cornercorner with one Se(9)CsBi4 trigonal bipyramid, corners with two equivalent Se(11)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(7)CsBi4 trigonal bipyramids,  an edgeedge with one Se(12)Bi6 octahedra, edges with two equivalent Se(2)Bi6 octahedra, edges with two equivalent Se(6)Cs3Bi3 octahedra, and edges with two equivalent Se(1)Cs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the seventh Se site, Se(7) is bonded to one Cs(1), one Bi(2), one Bi(7), and two equivalent Bi(3) atoms to form SeCsBi4 trigonal bipyramids that share corners with two equivalent Se(6)Cs3Bi3 octahedra,  a cornercorner with one Se(5)Cs2Bi3 square pyramid, corners with two equivalent Se(1)Cs2Bi3 square pyramids,  a cornercorner with one Se(9)CsBi4 trigonal bipyramid, corners with two equivalent Se(7)CsBi4 trigonal bipyramids, edges with two equivalent Se(12)Bi6 octahedra,  an edgeedge with one Se(1)Cs2Bi3 square pyramid, and edges with two equivalent Se(8)Cs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. In the eighth Se site, Se(8) is bonded to two equivalent Cs(2), one Bi(3), and two equivalent Bi(7) atoms to form distorted SeCs2Bi3 trigonal bipyramids that share  a cornercorner with one Se(12)Bi6 octahedra, corners with two equivalent Se(1)Cs2Bi3 square pyramids, corners with two equivalent Se(5)Cs2Bi3 square pyramids,  an edgeedge with one Se(5)Cs2Bi3 square pyramid, edges with two equivalent Se(8)Cs2Bi3 trigonal bipyramids, edges with two equivalent Se(7)CsBi4 trigonal bipyramids, and edges with two equivalent Se(9)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the ninth Se site, Se(9) is bonded to one Cs(2), one Bi(4), one Bi(7), and two equivalent Bi(5) atoms to form SeCsBi4 trigonal bipyramids that share  a cornercorner with one Se(6)Cs3Bi3 octahedra, corners with two equivalent Se(5)Cs2Bi3 square pyramids,  a cornercorner with one Se(7)CsBi4 trigonal bipyramid, corners with two equivalent Se(11)Cs2Bi3 trigonal bipyramids, corners with two equivalent Se(9)CsBi4 trigonal bipyramids, edges with two equivalent Se(2)Bi6 octahedra,  an edgeedge with one Se(11)Cs2Bi3 trigonal bipyramid, and edges with two equivalent Se(8)Cs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the tenth Se site, Se(10) is bonded in a 6-coordinate geometry to one Cs(3), two equivalent Cs(1), one Bi(5), and two equivalent Bi(7) atoms. In the eleventh Se site, Se(11) is bonded to two equivalent Cs(3), one Bi(1), and two equivalent Bi(5) atoms to form distorted SeCs2Bi3 trigonal bipyramids that share  a cornercorner with one Se(12)Bi6 octahedra, corners with two equivalent Se(6)Cs3Bi3 octahedra, corners with two equivalent Se(1)Cs2Bi3 square pyramids, corners with two equivalent Se(5)Cs2Bi3 square pyramids, corners with two equivalent Se(9)CsBi4 trigonal bipyramids, edges with two equivalent Se(2)Bi6 octahedra,  an edgeedge with one Se(1)Cs2Bi3 square pyramid,  an edgeedge with one Se(9)CsBi4 trigonal bipyramid, and edges with two equivalent Se(11)Cs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-42°. In the twelfth Se site, Se(12) is bonded to one Bi(1), one Bi(3), two equivalent Bi(2), and two equivalent Bi(6) atoms to form SeBi6 octahedra that share corners with two equivalent Se(6)Cs3Bi3 octahedra,  a cornercorner with one Se(11)Cs2Bi3 trigonal bipyramid,  a cornercorner with one Se(8)Cs2Bi3 trigonal bipyramid,  an edgeedge with one Se(6)Cs3Bi3 octahedra, edges with two equivalent Se(12)Bi6 octahedra, edges with two equivalent Se(2)Bi6 octahedra, edges with two equivalent Se(1)Cs2Bi3 square pyramids, edges with two equivalent Se(5)Cs2Bi3 square pyramids, and edges with two equivalent Se(7)CsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3Bi7Se12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.057
_cell_length_b   14.057
_cell_length_c   13.417
_cell_angle_alpha   73.094
_cell_angle_beta   73.094
_cell_angle_gamma   17.531
_symmetry_Int_Tables_number   1
_cell_volume   763.229
_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
  Cs  Cs0  1  0.638  0.638  0.121  1.0
  Cs  Cs1  1  0.365  0.365  0.868  1.0
  Cs  Cs2  1  0.027  0.027  0.427  1.0
  Bi  Bi3  1  0.319  0.319  0.521  1.0
  Bi  Bi4  1  0.723  0.723  0.785  1.0
  Bi  Bi5  1  0.086  0.086  0.741  1.0
  Bi  Bi6  1  0.278  0.278  0.213  1.0
  Bi  Bi7  1  0.912  0.912  0.258  1.0
  Bi  Bi8  1  0.681  0.681  0.479  1.0
  Bi  Bi9  1  0.500  0.500  0.999  1.0
  Se  Se10  1  0.577  0.577  0.591  1.0
  Se  Se11  1  0.799  0.799  0.379  1.0
  Se  Se12  1  0.230  0.230  0.917  1.0
  Se  Se13  1  0.770  0.770  0.083  1.0
  Se  Se14  1  0.828  0.828  0.667  1.0
  Se  Se15  1  0.170  0.170  0.333  1.0
  Se  Se16  1  0.606  0.606  0.876  1.0
  Se  Se17  1  0.982  0.982  0.858  1.0
  Se  Se18  1  0.392  0.392  0.124  1.0
  Se  Se19  1  0.018  0.018  0.142  1.0
  Se  Se20  1  0.424  0.424  0.407  1.0
  Se  Se21  1  0.201  0.201  0.620  1.0
[/CIF]
.