The compound described by Ba3PbBi6Se13 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Se(11), one Se(2), two equivalent Se(12), two equivalent Se(4), and two equivalent Se(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(3), one Se(8), two equivalent Se(10), two equivalent Se(6), and two equivalent Se(7) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Se(11), one Se(3), two equivalent Se(10), two equivalent Se(4), and three equivalent Se(1) atoms. Pb(1) is bonded to one Se(13), one Se(9), two equivalent Se(5), and two equivalent Se(7) atoms to form PbSe6 octahedra that share  a cornercorner with one Bi(1)Se6 octahedra, corners with three equivalent Bi(3)Se6 octahedra, edges with two equivalent Pb(1)Se6 octahedra, edges with two equivalent Bi(1)Se6 octahedra, and edges with two equivalent Bi(5)Se6 octahedra. The corner-sharing octahedral tilt angles range from 5-59°. There are six inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(5), two equivalent Se(2), and three equivalent Se(9) atoms to form BiSe6 octahedra that share  a cornercorner with one Pb(1)Se6 octahedra, corners with two equivalent Bi(2)Se6 octahedra, corners with two equivalent Bi(5)Se6 octahedra,  an edgeedge with one Bi(2)Se6 octahedra, edges with two equivalent Pb(1)Se6 octahedra, edges with three equivalent Bi(5)Se6 octahedra, and edges with four equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Bi site, Bi(2) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Bi site, Bi(3) is bonded to one Se(12), two equivalent Se(6), and three equivalent Se(13) atoms to form BiSe6 octahedra that share corners with three equivalent Pb(1)Se6 octahedra, edges with two equivalent Bi(6)Se6 octahedra, and edges with four equivalent Bi(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the fourth Bi site, Bi(4) is bonded to one Se(10), two equivalent Se(11), and two equivalent Se(8) atoms to form BiSe5 square pyramids that share corners with four equivalent Bi(6)Se6 octahedra,  an edgeedge with one Bi(6)Se6 octahedra, and edges with two equivalent Bi(4)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 3-87°. In the fifth Bi site, Bi(5) is bonded to one Se(2), one Se(7), two equivalent Se(3), and two equivalent Se(9) atoms to form BiSe6 octahedra that share corners with two equivalent Bi(1)Se6 octahedra, edges with two equivalent Pb(1)Se6 octahedra, edges with two equivalent Bi(2)Se6 octahedra, edges with two equivalent Bi(5)Se6 octahedra, and edges with three equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth Bi site, Bi(6) is bonded to one Se(11), one Se(6), two equivalent Se(12), and two equivalent Se(8) atoms to form BiSe6 octahedra that share corners with four equivalent Bi(4)Se5 square pyramids, edges with two equivalent Bi(3)Se6 octahedra, edges with two equivalent Bi(6)Se6 octahedra, and  an edgeedge with one Bi(4)Se5 square pyramid. There are thirteen inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ba(3) and two equivalent Bi(2) atoms to form distorted SeBa3Bi2 trigonal bipyramids that share corners with two equivalent Se(2)BaBi5 octahedra, corners with two equivalent Se(4)Ba4Bi square pyramids, corners with four equivalent Se(10)Ba4Bi square pyramids,  a cornercorner with one Se(3)Ba2Bi3 trigonal bipyramid, corners with three equivalent Se(11)Ba2Bi3 trigonal bipyramids,  an edgeedge with one Se(2)BaBi5 octahedra,  an edgeedge with one Se(10)Ba4Bi square pyramid, edges with three equivalent Se(4)Ba4Bi square pyramids, edges with two equivalent Se(3)Ba2Bi3 trigonal bipyramids, and edges with four equivalent Se(1)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the second Se site, Se(2) is bonded to one Ba(1), one Bi(5), two equivalent Bi(1), and two equivalent Bi(2) atoms to form SeBaBi5 octahedra that share corners with two equivalent Se(9)Bi5Pb octahedra,  a cornercorner with one Se(7)Ba2BiPb2 square pyramid,  a cornercorner with one Se(11)Ba2Bi3 trigonal bipyramid, corners with two equivalent Se(12)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(1)Ba3Bi2 trigonal bipyramids, edges with two equivalent Se(2)BaBi5 octahedra, edges with three equivalent Se(9)Bi5Pb octahedra, edges with two equivalent Se(5)Ba2BiPb2 square pyramids, edges with two equivalent Se(4)Ba4Bi square pyramids,  an edgeedge with one Se(1)Ba3Bi2 trigonal bipyramid, and edges with two equivalent Se(3)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the third Se site, Se(3) is bonded to one Ba(2), one Ba(3), one Bi(2), and two equivalent Bi(5) atoms to form SeBa2Bi3 trigonal bipyramids that share corners with two equivalent Se(9)Bi5Pb octahedra,  a cornercorner with one Se(8)BaBi4 square pyramid, corners with two equivalent Se(6)Ba2Bi3 square pyramids, corners with three equivalent Se(4)Ba4Bi square pyramids,  a cornercorner with one Se(11)Ba2Bi3 trigonal bipyramid,  a cornercorner with one Se(1)Ba3Bi2 trigonal bipyramid, corners with two equivalent Se(3)Ba2Bi3 trigonal bipyramids,  an edgeedge with one Se(9)Bi5Pb octahedra, edges with two equivalent Se(2)BaBi5 octahedra, edges with two equivalent Se(7)Ba2BiPb2 square pyramids, edges with two equivalent Se(10)Ba4Bi square pyramids, and edges with two equivalent Se(1)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth Se site, Se(4) is bonded to two equivalent Ba(1), two equivalent Ba(3), and one Bi(2) atom to form SeBa4Bi square pyramids that share corners with two equivalent Se(5)Ba2BiPb2 square pyramids, corners with two equivalent Se(10)Ba4Bi square pyramids, corners with two equivalent Se(12)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(1)Ba3Bi2 trigonal bipyramids, corners with three equivalent Se(3)Ba2Bi3 trigonal bipyramids, edges with two equivalent Se(2)BaBi5 octahedra,  an edgeedge with one Se(5)Ba2BiPb2 square pyramid,  an edgeedge with one Se(10)Ba4Bi square pyramid, edges with two equivalent Se(4)Ba4Bi square pyramids,  an edgeedge with one Se(12)Ba2Bi3 trigonal bipyramid, edges with two equivalent Se(11)Ba2Bi3 trigonal bipyramids, and edges with three equivalent Se(1)Ba3Bi2 trigonal bipyramids. In the fifth Se site, Se(5) is bonded to two equivalent Ba(1), two equivalent Pb(1), and one Bi(1) atom to form distorted SeBa2BiPb2 square pyramids that share  a cornercorner with one Se(9)Bi5Pb octahedra, corners with two equivalent Se(7)Ba2BiPb2 square pyramids, corners with two equivalent Se(4)Ba4Bi square pyramids, corners with two equivalent Se(11)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(12)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(13)Bi3Pb trigonal pyramids, edges with two equivalent Se(2)BaBi5 octahedra, edges with two equivalent Se(9)Bi5Pb octahedra,  an edgeedge with one Se(7)Ba2BiPb2 square pyramid,  an edgeedge with one Se(4)Ba4Bi square pyramid, edges with two equivalent Se(5)Ba2BiPb2 square pyramids, and  an edgeedge with one Se(12)Ba2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the sixth Se site, Se(6) is bonded to two equivalent Ba(2), one Bi(6), and two equivalent Bi(3) atoms to form SeBa2Bi3 square pyramids that share corners with two equivalent Se(7)Ba2BiPb2 square pyramids, corners with two equivalent Se(10)Ba4Bi square pyramids,  a cornercorner with one Se(11)Ba2Bi3 trigonal bipyramid, corners with two equivalent Se(3)Ba2Bi3 trigonal bipyramids, corners with four equivalent Se(13)Bi3Pb trigonal pyramids,  an edgeedge with one Se(7)Ba2BiPb2 square pyramid,  an edgeedge with one Se(10)Ba4Bi square pyramid, edges with two equivalent Se(6)Ba2Bi3 square pyramids, edges with two equivalent Se(8)BaBi4 square pyramids, edges with two equivalent Se(12)Ba2Bi3 trigonal bipyramids, and  an edgeedge with one Se(13)Bi3Pb trigonal pyramid. In the seventh Se site, Se(7) is bonded to two equivalent Ba(2), two equivalent Pb(1), and one Bi(5) atom to form distorted SeBa2BiPb2 square pyramids that share  a cornercorner with one Se(2)BaBi5 octahedra, corners with two equivalent Se(6)Ba2Bi3 square pyramids, corners with two equivalent Se(5)Ba2BiPb2 square pyramids, corners with two equivalent Se(10)Ba4Bi square pyramids, corners with two equivalent Se(8)BaBi4 square pyramids, corners with two equivalent Se(13)Bi3Pb trigonal pyramids, edges with two equivalent Se(9)Bi5Pb octahedra,  an edgeedge with one Se(6)Ba2Bi3 square pyramid,  an edgeedge with one Se(5)Ba2BiPb2 square pyramid,  an edgeedge with one Se(10)Ba4Bi square pyramid, edges with two equivalent Se(7)Ba2BiPb2 square pyramids, and edges with two equivalent Se(3)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the eighth Se site, Se(8) is bonded to one Ba(2), two equivalent Bi(4), and two equivalent Bi(6) atoms to form SeBaBi4 square pyramids that share corners with two equivalent Se(7)Ba2BiPb2 square pyramids,  a cornercorner with one Se(3)Ba2Bi3 trigonal bipyramid, corners with two equivalent Se(12)Ba2Bi3 trigonal bipyramids, corners with four equivalent Se(11)Ba2Bi3 trigonal bipyramids, edges with two equivalent Se(6)Ba2Bi3 square pyramids, edges with two equivalent Se(10)Ba4Bi square pyramids, edges with two equivalent Se(8)BaBi4 square pyramids,  an edgeedge with one Se(11)Ba2Bi3 trigonal bipyramid, and  an edgeedge with one Se(12)Ba2Bi3 trigonal bipyramid. In the ninth Se site, Se(9) is bonded to one Pb(1), two equivalent Bi(5), and three equivalent Bi(1) atoms to form SeBi5Pb octahedra that share corners with two equivalent Se(2)BaBi5 octahedra,  a cornercorner with one Se(5)Ba2BiPb2 square pyramid, corners with two equivalent Se(3)Ba2Bi3 trigonal bipyramids,  a cornercorner with one Se(13)Bi3Pb trigonal pyramid, edges with three equivalent Se(2)BaBi5 octahedra, edges with four equivalent Se(9)Bi5Pb octahedra, edges with two equivalent Se(5)Ba2BiPb2 square pyramids, edges with two equivalent Se(7)Ba2BiPb2 square pyramids, and  an edgeedge with one Se(3)Ba2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the tenth Se site, Se(10) is bonded to two equivalent Ba(2), two equivalent Ba(3), and one Bi(4) atom to form SeBa4Bi square pyramids that share corners with two equivalent Se(6)Ba2Bi3 square pyramids, corners with two equivalent Se(7)Ba2BiPb2 square pyramids, corners with two equivalent Se(4)Ba4Bi square pyramids, corners with four equivalent Se(1)Ba3Bi2 trigonal bipyramids,  an edgeedge with one Se(6)Ba2Bi3 square pyramid,  an edgeedge with one Se(7)Ba2BiPb2 square pyramid,  an edgeedge with one Se(4)Ba4Bi square pyramid, edges with two equivalent Se(10)Ba4Bi square pyramids, edges with two equivalent Se(8)BaBi4 square pyramids,  an edgeedge with one Se(1)Ba3Bi2 trigonal bipyramid, edges with two equivalent Se(11)Ba2Bi3 trigonal bipyramids, and edges with two equivalent Se(3)Ba2Bi3 trigonal bipyramids. In the eleventh Se site, Se(11) is bonded to one Ba(1), one Ba(3), one Bi(6), and two equivalent Bi(4) atoms to form SeBa2Bi3 trigonal bipyramids that share  a cornercorner with one Se(2)BaBi5 octahedra,  a cornercorner with one Se(6)Ba2Bi3 square pyramid, corners with two equivalent Se(5)Ba2BiPb2 square pyramids, corners with four equivalent Se(8)BaBi4 square pyramids,  a cornercorner with one Se(3)Ba2Bi3 trigonal bipyramid, corners with two equivalent Se(11)Ba2Bi3 trigonal bipyramids, corners with three equivalent Se(1)Ba3Bi2 trigonal bipyramids,  an edgeedge with one Se(8)BaBi4 square pyramid, edges with two equivalent Se(10)Ba4Bi square pyramids, edges with two equivalent Se(4)Ba4Bi square pyramids, and edges with two equivalent Se(12)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the twelfth Se site, Se(12) is bonded to two equivalent Ba(1), one Bi(3), and two equivalent Bi(6) atoms to form SeBa2Bi3 trigonal bipyramids that share corners with two equivalent Se(2)BaBi5 octahedra, corners with two equivalent Se(5)Ba2BiPb2 square pyramids, corners with two equivalent Se(4)Ba4Bi square pyramids, corners with two equivalent Se(8)BaBi4 square pyramids, corners with three equivalent Se(13)Bi3Pb trigonal pyramids,  an edgeedge with one Se(5)Ba2BiPb2 square pyramid,  an edgeedge with one Se(4)Ba4Bi square pyramid,  an edgeedge with one Se(8)BaBi4 square pyramid, edges with two equivalent Se(6)Ba2Bi3 square pyramids, edges with two equivalent Se(11)Ba2Bi3 trigonal bipyramids, and edges with two equivalent Se(12)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the thirteenth Se site, Se(13) is bonded to one Pb(1) and three equivalent Bi(3) atoms to form distorted SeBi3Pb trigonal pyramids that share  a cornercorner with one Se(9)Bi5Pb octahedra, corners with two equivalent Se(5)Ba2BiPb2 square pyramids, corners with two equivalent Se(7)Ba2BiPb2 square pyramids, corners with four equivalent Se(6)Ba2Bi3 square pyramids, corners with three equivalent Se(12)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(13)Bi3Pb trigonal pyramids,  an edgeedge with one Se(6)Ba2Bi3 square pyramid, and edges with two equivalent Se(13)Bi3Pb trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_Ba3Bi6PbSe13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.334
_cell_length_b   17.595
_cell_length_c   18.941
_cell_angle_alpha   89.362
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1444.278
_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
  Ba  Ba0  1  0.250  0.252  0.734  1.0
  Ba  Ba1  1  0.750  0.267  0.176  1.0
  Ba  Ba2  1  0.750  0.748  0.266  1.0
  Ba  Ba3  1  0.250  0.518  0.656  1.0
  Ba  Ba4  1  0.750  0.482  0.344  1.0
  Ba  Ba5  1  0.250  0.733  0.824  1.0
  Bi  Bi6  1  0.750  0.081  0.577  1.0
  Bi  Bi7  1  0.250  0.919  0.423  1.0
  Bi  Bi8  1  0.250  0.673  0.475  1.0
  Bi  Bi9  1  0.250  0.897  0.023  1.0
  Bi  Bi10  1  0.250  0.490  0.118  1.0
  Bi  Bi11  1  0.750  0.103  0.977  1.0
  Bi  Bi12  1  0.250  0.172  0.382  1.0
  Bi  Bi13  1  0.750  0.510  0.882  1.0
  Bi  Bi14  1  0.750  0.688  0.043  1.0
  Bi  Bi15  1  0.750  0.828  0.618  1.0
  Bi  Bi16  1  0.750  0.327  0.525  1.0
  Bi  Bi17  1  0.250  0.312  0.957  1.0
  Pb  Pb18  1  0.750  0.013  0.249  1.0
  Pb  Pb19  1  0.250  0.987  0.751  1.0
  Se  Se20  1  0.250  0.426  0.488  1.0
  Se  Se21  1  0.250  0.195  0.555  1.0
  Se  Se22  1  0.750  0.805  0.445  1.0
  Se  Se23  1  0.750  0.276  0.363  1.0
  Se  Se24  1  0.750  0.375  0.664  1.0
  Se  Se25  1  0.250  0.892  0.279  1.0
  Se  Se26  1  0.250  0.189  0.056  1.0
  Se  Se27  1  0.250  0.138  0.240  1.0
  Se  Se28  1  0.250  0.604  0.965  1.0
  Se  Se29  1  0.250  0.961  0.588  1.0
  Se  Se30  1  0.750  0.574  0.512  1.0
  Se  Se31  1  0.250  0.395  0.234  1.0
  Se  Se32  1  0.750  0.108  0.721  1.0
  Se  Se33  1  0.250  0.422  0.827  1.0
  Se  Se34  1  0.250  0.724  0.637  1.0
  Se  Se35  1  0.750  0.811  0.944  1.0
  Se  Se36  1  0.750  0.578  0.173  1.0
  Se  Se37  1  0.750  0.235  0.877  1.0
  Se  Se38  1  0.750  0.862  0.760  1.0
  Se  Se39  1  0.750  0.605  0.766  1.0
  Se  Se40  1  0.250  0.625  0.336  1.0
  Se  Se41  1  0.750  0.982  0.089  1.0
  Se  Se42  1  0.750  0.396  0.035  1.0
  Se  Se43  1  0.250  0.018  0.911  1.0
  Se  Se44  1  0.250  0.765  0.123  1.0
  Se  Se45  1  0.750  0.039  0.412  1.0
[/CIF]
.
The compound described by Ba3PbBi6Se13 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Se(11), one Se(2), two equivalent Se(12), two equivalent Se(4), and two equivalent Se(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(3), one Se(8), two equivalent Se(10), two equivalent Se(6), and two equivalent Se(7) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Se(11), one Se(3), two equivalent Se(10), two equivalent Se(4), and three equivalent Se(1) atoms. Pb(1) is bonded to one Se(13), one Se(9), two equivalent Se(5), and two equivalent Se(7) atoms to form PbSe6 octahedra that share  a cornercorner with one Bi(1)Se6 octahedra, corners with three equivalent Bi(3)Se6 octahedra, edges with two equivalent Pb(1)Se6 octahedra, edges with two equivalent Bi(1)Se6 octahedra, and edges with two equivalent Bi(5)Se6 octahedra. The corner-sharing octahedral tilt angles range from 5-59°. There are six inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Se(5), two equivalent Se(2), and three equivalent Se(9) atoms to form BiSe6 octahedra that share  a cornercorner with one Pb(1)Se6 octahedra, corners with two equivalent Bi(2)Se6 octahedra, corners with two equivalent Bi(5)Se6 octahedra,  an edgeedge with one Bi(2)Se6 octahedra, edges with two equivalent Pb(1)Se6 octahedra, edges with three equivalent Bi(5)Se6 octahedra, and edges with four equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Bi site, Bi(2) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Bi site, Bi(3) is bonded to one Se(12), two equivalent Se(6), and three equivalent Se(13) atoms to form BiSe6 octahedra that share corners with three equivalent Pb(1)Se6 octahedra, edges with two equivalent Bi(6)Se6 octahedra, and edges with four equivalent Bi(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the fourth Bi site, Bi(4) is bonded to one Se(10), two equivalent Se(11), and two equivalent Se(8) atoms to form BiSe5 square pyramids that share corners with four equivalent Bi(6)Se6 octahedra,  an edgeedge with one Bi(6)Se6 octahedra, and edges with two equivalent Bi(4)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 3-87°. In the fifth Bi site, Bi(5) is bonded to one Se(2), one Se(7), two equivalent Se(3), and two equivalent Se(9) atoms to form BiSe6 octahedra that share corners with two equivalent Bi(1)Se6 octahedra, edges with two equivalent Pb(1)Se6 octahedra, edges with two equivalent Bi(2)Se6 octahedra, edges with two equivalent Bi(5)Se6 octahedra, and edges with three equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth Bi site, Bi(6) is bonded to one Se(11), one Se(6), two equivalent Se(12), and two equivalent Se(8) atoms to form BiSe6 octahedra that share corners with four equivalent Bi(4)Se5 square pyramids, edges with two equivalent Bi(3)Se6 octahedra, edges with two equivalent Bi(6)Se6 octahedra, and  an edgeedge with one Bi(4)Se5 square pyramid. There are thirteen inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Ba(3) and two equivalent Bi(2) atoms to form distorted SeBa3Bi2 trigonal bipyramids that share corners with two equivalent Se(2)BaBi5 octahedra, corners with two equivalent Se(4)Ba4Bi square pyramids, corners with four equivalent Se(10)Ba4Bi square pyramids,  a cornercorner with one Se(3)Ba2Bi3 trigonal bipyramid, corners with three equivalent Se(11)Ba2Bi3 trigonal bipyramids,  an edgeedge with one Se(2)BaBi5 octahedra,  an edgeedge with one Se(10)Ba4Bi square pyramid, edges with three equivalent Se(4)Ba4Bi square pyramids, edges with two equivalent Se(3)Ba2Bi3 trigonal bipyramids, and edges with four equivalent Se(1)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the second Se site, Se(2) is bonded to one Ba(1), one Bi(5), two equivalent Bi(1), and two equivalent Bi(2) atoms to form SeBaBi5 octahedra that share corners with two equivalent Se(9)Bi5Pb octahedra,  a cornercorner with one Se(7)Ba2BiPb2 square pyramid,  a cornercorner with one Se(11)Ba2Bi3 trigonal bipyramid, corners with two equivalent Se(12)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(1)Ba3Bi2 trigonal bipyramids, edges with two equivalent Se(2)BaBi5 octahedra, edges with three equivalent Se(9)Bi5Pb octahedra, edges with two equivalent Se(5)Ba2BiPb2 square pyramids, edges with two equivalent Se(4)Ba4Bi square pyramids,  an edgeedge with one Se(1)Ba3Bi2 trigonal bipyramid, and edges with two equivalent Se(3)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the third Se site, Se(3) is bonded to one Ba(2), one Ba(3), one Bi(2), and two equivalent Bi(5) atoms to form SeBa2Bi3 trigonal bipyramids that share corners with two equivalent Se(9)Bi5Pb octahedra,  a cornercorner with one Se(8)BaBi4 square pyramid, corners with two equivalent Se(6)Ba2Bi3 square pyramids, corners with three equivalent Se(4)Ba4Bi square pyramids,  a cornercorner with one Se(11)Ba2Bi3 trigonal bipyramid,  a cornercorner with one Se(1)Ba3Bi2 trigonal bipyramid, corners with two equivalent Se(3)Ba2Bi3 trigonal bipyramids,  an edgeedge with one Se(9)Bi5Pb octahedra, edges with two equivalent Se(2)BaBi5 octahedra, edges with two equivalent Se(7)Ba2BiPb2 square pyramids, edges with two equivalent Se(10)Ba4Bi square pyramids, and edges with two equivalent Se(1)Ba3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth Se site, Se(4) is bonded to two equivalent Ba(1), two equivalent Ba(3), and one Bi(2) atom to form SeBa4Bi square pyramids that share corners with two equivalent Se(5)Ba2BiPb2 square pyramids, corners with two equivalent Se(10)Ba4Bi square pyramids, corners with two equivalent Se(12)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(1)Ba3Bi2 trigonal bipyramids, corners with three equivalent Se(3)Ba2Bi3 trigonal bipyramids, edges with two equivalent Se(2)BaBi5 octahedra,  an edgeedge with one Se(5)Ba2BiPb2 square pyramid,  an edgeedge with one Se(10)Ba4Bi square pyramid, edges with two equivalent Se(4)Ba4Bi square pyramids,  an edgeedge with one Se(12)Ba2Bi3 trigonal bipyramid, edges with two equivalent Se(11)Ba2Bi3 trigonal bipyramids, and edges with three equivalent Se(1)Ba3Bi2 trigonal bipyramids. In the fifth Se site, Se(5) is bonded to two equivalent Ba(1), two equivalent Pb(1), and one Bi(1) atom to form distorted SeBa2BiPb2 square pyramids that share  a cornercorner with one Se(9)Bi5Pb octahedra, corners with two equivalent Se(7)Ba2BiPb2 square pyramids, corners with two equivalent Se(4)Ba4Bi square pyramids, corners with two equivalent Se(11)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(12)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(13)Bi3Pb trigonal pyramids, edges with two equivalent Se(2)BaBi5 octahedra, edges with two equivalent Se(9)Bi5Pb octahedra,  an edgeedge with one Se(7)Ba2BiPb2 square pyramid,  an edgeedge with one Se(4)Ba4Bi square pyramid, edges with two equivalent Se(5)Ba2BiPb2 square pyramids, and  an edgeedge with one Se(12)Ba2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the sixth Se site, Se(6) is bonded to two equivalent Ba(2), one Bi(6), and two equivalent Bi(3) atoms to form SeBa2Bi3 square pyramids that share corners with two equivalent Se(7)Ba2BiPb2 square pyramids, corners with two equivalent Se(10)Ba4Bi square pyramids,  a cornercorner with one Se(11)Ba2Bi3 trigonal bipyramid, corners with two equivalent Se(3)Ba2Bi3 trigonal bipyramids, corners with four equivalent Se(13)Bi3Pb trigonal pyramids,  an edgeedge with one Se(7)Ba2BiPb2 square pyramid,  an edgeedge with one Se(10)Ba4Bi square pyramid, edges with two equivalent Se(6)Ba2Bi3 square pyramids, edges with two equivalent Se(8)BaBi4 square pyramids, edges with two equivalent Se(12)Ba2Bi3 trigonal bipyramids, and  an edgeedge with one Se(13)Bi3Pb trigonal pyramid. In the seventh Se site, Se(7) is bonded to two equivalent Ba(2), two equivalent Pb(1), and one Bi(5) atom to form distorted SeBa2BiPb2 square pyramids that share  a cornercorner with one Se(2)BaBi5 octahedra, corners with two equivalent Se(6)Ba2Bi3 square pyramids, corners with two equivalent Se(5)Ba2BiPb2 square pyramids, corners with two equivalent Se(10)Ba4Bi square pyramids, corners with two equivalent Se(8)BaBi4 square pyramids, corners with two equivalent Se(13)Bi3Pb trigonal pyramids, edges with two equivalent Se(9)Bi5Pb octahedra,  an edgeedge with one Se(6)Ba2Bi3 square pyramid,  an edgeedge with one Se(5)Ba2BiPb2 square pyramid,  an edgeedge with one Se(10)Ba4Bi square pyramid, edges with two equivalent Se(7)Ba2BiPb2 square pyramids, and edges with two equivalent Se(3)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the eighth Se site, Se(8) is bonded to one Ba(2), two equivalent Bi(4), and two equivalent Bi(6) atoms to form SeBaBi4 square pyramids that share corners with two equivalent Se(7)Ba2BiPb2 square pyramids,  a cornercorner with one Se(3)Ba2Bi3 trigonal bipyramid, corners with two equivalent Se(12)Ba2Bi3 trigonal bipyramids, corners with four equivalent Se(11)Ba2Bi3 trigonal bipyramids, edges with two equivalent Se(6)Ba2Bi3 square pyramids, edges with two equivalent Se(10)Ba4Bi square pyramids, edges with two equivalent Se(8)BaBi4 square pyramids,  an edgeedge with one Se(11)Ba2Bi3 trigonal bipyramid, and  an edgeedge with one Se(12)Ba2Bi3 trigonal bipyramid. In the ninth Se site, Se(9) is bonded to one Pb(1), two equivalent Bi(5), and three equivalent Bi(1) atoms to form SeBi5Pb octahedra that share corners with two equivalent Se(2)BaBi5 octahedra,  a cornercorner with one Se(5)Ba2BiPb2 square pyramid, corners with two equivalent Se(3)Ba2Bi3 trigonal bipyramids,  a cornercorner with one Se(13)Bi3Pb trigonal pyramid, edges with three equivalent Se(2)BaBi5 octahedra, edges with four equivalent Se(9)Bi5Pb octahedra, edges with two equivalent Se(5)Ba2BiPb2 square pyramids, edges with two equivalent Se(7)Ba2BiPb2 square pyramids, and  an edgeedge with one Se(3)Ba2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the tenth Se site, Se(10) is bonded to two equivalent Ba(2), two equivalent Ba(3), and one Bi(4) atom to form SeBa4Bi square pyramids that share corners with two equivalent Se(6)Ba2Bi3 square pyramids, corners with two equivalent Se(7)Ba2BiPb2 square pyramids, corners with two equivalent Se(4)Ba4Bi square pyramids, corners with four equivalent Se(1)Ba3Bi2 trigonal bipyramids,  an edgeedge with one Se(6)Ba2Bi3 square pyramid,  an edgeedge with one Se(7)Ba2BiPb2 square pyramid,  an edgeedge with one Se(4)Ba4Bi square pyramid, edges with two equivalent Se(10)Ba4Bi square pyramids, edges with two equivalent Se(8)BaBi4 square pyramids,  an edgeedge with one Se(1)Ba3Bi2 trigonal bipyramid, edges with two equivalent Se(11)Ba2Bi3 trigonal bipyramids, and edges with two equivalent Se(3)Ba2Bi3 trigonal bipyramids. In the eleventh Se site, Se(11) is bonded to one Ba(1), one Ba(3), one Bi(6), and two equivalent Bi(4) atoms to form SeBa2Bi3 trigonal bipyramids that share  a cornercorner with one Se(2)BaBi5 octahedra,  a cornercorner with one Se(6)Ba2Bi3 square pyramid, corners with two equivalent Se(5)Ba2BiPb2 square pyramids, corners with four equivalent Se(8)BaBi4 square pyramids,  a cornercorner with one Se(3)Ba2Bi3 trigonal bipyramid, corners with two equivalent Se(11)Ba2Bi3 trigonal bipyramids, corners with three equivalent Se(1)Ba3Bi2 trigonal bipyramids,  an edgeedge with one Se(8)BaBi4 square pyramid, edges with two equivalent Se(10)Ba4Bi square pyramids, edges with two equivalent Se(4)Ba4Bi square pyramids, and edges with two equivalent Se(12)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the twelfth Se site, Se(12) is bonded to two equivalent Ba(1), one Bi(3), and two equivalent Bi(6) atoms to form SeBa2Bi3 trigonal bipyramids that share corners with two equivalent Se(2)BaBi5 octahedra, corners with two equivalent Se(5)Ba2BiPb2 square pyramids, corners with two equivalent Se(4)Ba4Bi square pyramids, corners with two equivalent Se(8)BaBi4 square pyramids, corners with three equivalent Se(13)Bi3Pb trigonal pyramids,  an edgeedge with one Se(5)Ba2BiPb2 square pyramid,  an edgeedge with one Se(4)Ba4Bi square pyramid,  an edgeedge with one Se(8)BaBi4 square pyramid, edges with two equivalent Se(6)Ba2Bi3 square pyramids, edges with two equivalent Se(11)Ba2Bi3 trigonal bipyramids, and edges with two equivalent Se(12)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the thirteenth Se site, Se(13) is bonded to one Pb(1) and three equivalent Bi(3) atoms to form distorted SeBi3Pb trigonal pyramids that share  a cornercorner with one Se(9)Bi5Pb octahedra, corners with two equivalent Se(5)Ba2BiPb2 square pyramids, corners with two equivalent Se(7)Ba2BiPb2 square pyramids, corners with four equivalent Se(6)Ba2Bi3 square pyramids, corners with three equivalent Se(12)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(13)Bi3Pb trigonal pyramids,  an edgeedge with one Se(6)Ba2Bi3 square pyramid, and edges with two equivalent Se(13)Bi3Pb trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_Ba3Bi6PbSe13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.334
_cell_length_b   17.595
_cell_length_c   18.941
_cell_angle_alpha   89.362
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1444.278
_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
  Ba  Ba0  1  0.250  0.252  0.734  1.0
  Ba  Ba1  1  0.750  0.267  0.176  1.0
  Ba  Ba2  1  0.750  0.748  0.266  1.0
  Ba  Ba3  1  0.250  0.518  0.656  1.0
  Ba  Ba4  1  0.750  0.482  0.344  1.0
  Ba  Ba5  1  0.250  0.733  0.824  1.0
  Bi  Bi6  1  0.750  0.081  0.577  1.0
  Bi  Bi7  1  0.250  0.919  0.423  1.0
  Bi  Bi8  1  0.250  0.673  0.475  1.0
  Bi  Bi9  1  0.250  0.897  0.023  1.0
  Bi  Bi10  1  0.250  0.490  0.118  1.0
  Bi  Bi11  1  0.750  0.103  0.977  1.0
  Bi  Bi12  1  0.250  0.172  0.382  1.0
  Bi  Bi13  1  0.750  0.510  0.882  1.0
  Bi  Bi14  1  0.750  0.688  0.043  1.0
  Bi  Bi15  1  0.750  0.828  0.618  1.0
  Bi  Bi16  1  0.750  0.327  0.525  1.0
  Bi  Bi17  1  0.250  0.312  0.957  1.0
  Pb  Pb18  1  0.750  0.013  0.249  1.0
  Pb  Pb19  1  0.250  0.987  0.751  1.0
  Se  Se20  1  0.250  0.426  0.488  1.0
  Se  Se21  1  0.250  0.195  0.555  1.0
  Se  Se22  1  0.750  0.805  0.445  1.0
  Se  Se23  1  0.750  0.276  0.363  1.0
  Se  Se24  1  0.750  0.375  0.664  1.0
  Se  Se25  1  0.250  0.892  0.279  1.0
  Se  Se26  1  0.250  0.189  0.056  1.0
  Se  Se27  1  0.250  0.138  0.240  1.0
  Se  Se28  1  0.250  0.604  0.965  1.0
  Se  Se29  1  0.250  0.961  0.588  1.0
  Se  Se30  1  0.750  0.574  0.512  1.0
  Se  Se31  1  0.250  0.395  0.234  1.0
  Se  Se32  1  0.750  0.108  0.721  1.0
  Se  Se33  1  0.250  0.422  0.827  1.0
  Se  Se34  1  0.250  0.724  0.637  1.0
  Se  Se35  1  0.750  0.811  0.944  1.0
  Se  Se36  1  0.750  0.578  0.173  1.0
  Se  Se37  1  0.750  0.235  0.877  1.0
  Se  Se38  1  0.750  0.862  0.760  1.0
  Se  Se39  1  0.750  0.605  0.766  1.0
  Se  Se40  1  0.250  0.625  0.336  1.0
  Se  Se41  1  0.750  0.982  0.089  1.0
  Se  Se42  1  0.750  0.396  0.035  1.0
  Se  Se43  1  0.250  0.018  0.911  1.0
  Se  Se44  1  0.250  0.765  0.123  1.0
  Se  Se45  1  0.750  0.039  0.412  1.0
[/CIF]
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