The material described by Cs3Tl2Br9 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to one Br(1), one Br(2), one Br(3), two equivalent Br(4), two equivalent Br(5), two equivalent Br(8), and three equivalent Br(7) atoms to form CsBr12 cuboctahedra that share corners with four equivalent Cs(1)Br12 cuboctahedra,  an edgeedge with one Tl(1)Br4 tetrahedra, faces with two equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Tl(2)Br6 octahedra. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one Br(1), one Br(2), one Br(3), one Br(4), one Br(5), one Br(9), and three equivalent Br(6) atoms. In the third Cs site, Cs(3) is bonded in a distorted q6 geometry to one Br(1), one Br(2), one Br(4), one Br(5), one Br(6), one Br(7), one Br(9), two equivalent Br(3), and two equivalent Br(8) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Br(1), one Br(2), one Br(6), and one Br(9) atom to form TlBr4 tetrahedra that share  an edgeedge with one Cs(1)Br12 cuboctahedra. In the second Tl site, Tl(2) is bonded to one Br(3), one Br(4), one Br(5), one Br(7), and two equivalent Br(8) atoms to form TlBr6 octahedra that share corners with two equivalent Tl(2)Br6 octahedra and faces with four equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are nine inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one Tl(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one Tl(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Tl(2) atom. In the fourth Br site, Br(4) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), and one Tl(2) atom to form distorted BrCs4Tl square pyramids that share corners with three equivalent Br(8)Cs4Tl2 octahedra, corners with two equivalent Br(4)Cs4Tl square pyramids,  an edgeedge with one Br(8)Cs4Tl2 octahedra, edges with two equivalent Br(5)Cs4Tl square pyramids,  a faceface with one Br(8)Cs4Tl2 octahedra, and  a faceface with one Br(5)Cs4Tl square pyramid. The corner-sharing octahedral tilt angles range from 1-60°. In the fifth Br site, Br(5) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), and one Tl(2) atom to form distorted BrCs4Tl square pyramids that share corners with three equivalent Br(8)Cs4Tl2 octahedra, corners with two equivalent Br(5)Cs4Tl square pyramids,  an edgeedge with one Br(8)Cs4Tl2 octahedra, edges with two equivalent Br(4)Cs4Tl square pyramids,  a faceface with one Br(8)Cs4Tl2 octahedra, and  a faceface with one Br(4)Cs4Tl square pyramid. The corner-sharing octahedral tilt angles range from 2-61°. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to one Cs(3), three equivalent Cs(2), and one Tl(1) atom. In the seventh Br site, Br(7) is bonded in a distorted single-bond geometry to one Cs(3), three equivalent Cs(1), and one Tl(2) atom. In the eighth Br site, Br(8) is bonded to two equivalent Cs(1), two equivalent Cs(3), and two equivalent Tl(2) atoms to form distorted BrCs4Tl2 octahedra that share corners with three equivalent Br(4)Cs4Tl square pyramids, corners with three equivalent Br(5)Cs4Tl square pyramids,  an edgeedge with one Br(4)Cs4Tl square pyramid,  an edgeedge with one Br(5)Cs4Tl square pyramid, faces with two equivalent Br(8)Cs4Tl2 octahedra,  a faceface with one Br(4)Cs4Tl square pyramid, and  a faceface with one Br(5)Cs4Tl square pyramid. In the ninth Br site, Br(9) is bonded in a 3-coordinate geometry to one Cs(2), one Cs(3), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Cs3Tl2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.876
_cell_length_b   9.754
_cell_length_c   14.065
_cell_angle_alpha   92.989
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1079.054
_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  0.749  0.328  0.423  1.0
  Cs  Cs1  1  0.249  0.672  0.577  1.0
  Cs  Cs2  1  0.251  0.367  0.886  1.0
  Cs  Cs3  1  0.751  0.633  0.114  1.0
  Cs  Cs4  1  0.251  0.973  0.272  1.0
  Cs  Cs5  1  0.751  0.027  0.728  1.0
  Tl  Tl6  1  0.747  0.199  0.072  1.0
  Tl  Tl7  1  0.247  0.801  0.928  1.0
  Tl  Tl8  1  0.750  0.805  0.414  1.0
  Tl  Tl9  1  0.250  0.195  0.586  1.0
  Br  Br10  1  0.491  0.301  0.169  1.0
  Br  Br11  1  0.991  0.699  0.831  1.0
  Br  Br12  1  0.505  0.703  0.832  1.0
  Br  Br13  1  0.005  0.297  0.168  1.0
  Br  Br14  1  0.751  0.973  0.265  1.0
  Br  Br15  1  0.251  0.027  0.735  1.0
  Br  Br16  1  0.495  0.650  0.339  1.0
  Br  Br17  1  0.995  0.350  0.661  1.0
  Br  Br18  1  0.505  0.351  0.661  1.0
  Br  Br19  1  0.005  0.649  0.339  1.0
  Br  Br20  1  0.752  0.347  0.918  1.0
  Br  Br21  1  0.252  0.653  0.082  1.0
  Br  Br22  1  0.750  0.686  0.581  1.0
  Br  Br23  1  0.250  0.314  0.419  1.0
  Br  Br24  1  0.000  1.000  0.500  1.0
  Br  Br25  1  0.500  0.000  0.500  1.0
  Br  Br26  1  0.716  0.958  0.991  1.0
  Br  Br27  1  0.216  0.042  0.009  1.0
[/CIF]
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The material described by Cs3Tl2Br9 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to one Br(1), one Br(2), one Br(3), two equivalent Br(4), two equivalent Br(5), two equivalent Br(8), and three equivalent Br(7) atoms to form CsBr12 cuboctahedra that share corners with four equivalent Cs(1)Br12 cuboctahedra,  an edgeedge with one Tl(1)Br4 tetrahedra, faces with two equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Tl(2)Br6 octahedra. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one Br(1), one Br(2), one Br(3), one Br(4), one Br(5), one Br(9), and three equivalent Br(6) atoms. In the third Cs site, Cs(3) is bonded in a distorted q6 geometry to one Br(1), one Br(2), one Br(4), one Br(5), one Br(6), one Br(7), one Br(9), two equivalent Br(3), and two equivalent Br(8) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Br(1), one Br(2), one Br(6), and one Br(9) atom to form TlBr4 tetrahedra that share  an edgeedge with one Cs(1)Br12 cuboctahedra. In the second Tl site, Tl(2) is bonded to one Br(3), one Br(4), one Br(5), one Br(7), and two equivalent Br(8) atoms to form TlBr6 octahedra that share corners with two equivalent Tl(2)Br6 octahedra and faces with four equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are nine inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one Tl(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one Tl(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Tl(2) atom. In the fourth Br site, Br(4) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), and one Tl(2) atom to form distorted BrCs4Tl square pyramids that share corners with three equivalent Br(8)Cs4Tl2 octahedra, corners with two equivalent Br(4)Cs4Tl square pyramids,  an edgeedge with one Br(8)Cs4Tl2 octahedra, edges with two equivalent Br(5)Cs4Tl square pyramids,  a faceface with one Br(8)Cs4Tl2 octahedra, and  a faceface with one Br(5)Cs4Tl square pyramid. The corner-sharing octahedral tilt angles range from 1-60°. In the fifth Br site, Br(5) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), and one Tl(2) atom to form distorted BrCs4Tl square pyramids that share corners with three equivalent Br(8)Cs4Tl2 octahedra, corners with two equivalent Br(5)Cs4Tl square pyramids,  an edgeedge with one Br(8)Cs4Tl2 octahedra, edges with two equivalent Br(4)Cs4Tl square pyramids,  a faceface with one Br(8)Cs4Tl2 octahedra, and  a faceface with one Br(4)Cs4Tl square pyramid. The corner-sharing octahedral tilt angles range from 2-61°. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to one Cs(3), three equivalent Cs(2), and one Tl(1) atom. In the seventh Br site, Br(7) is bonded in a distorted single-bond geometry to one Cs(3), three equivalent Cs(1), and one Tl(2) atom. In the eighth Br site, Br(8) is bonded to two equivalent Cs(1), two equivalent Cs(3), and two equivalent Tl(2) atoms to form distorted BrCs4Tl2 octahedra that share corners with three equivalent Br(4)Cs4Tl square pyramids, corners with three equivalent Br(5)Cs4Tl square pyramids,  an edgeedge with one Br(4)Cs4Tl square pyramid,  an edgeedge with one Br(5)Cs4Tl square pyramid, faces with two equivalent Br(8)Cs4Tl2 octahedra,  a faceface with one Br(4)Cs4Tl square pyramid, and  a faceface with one Br(5)Cs4Tl square pyramid. In the ninth Br site, Br(9) is bonded in a 3-coordinate geometry to one Cs(2), one Cs(3), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Cs3Tl2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.876
_cell_length_b   9.754
_cell_length_c   14.065
_cell_angle_alpha   92.989
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1079.054
_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  0.749  0.328  0.423  1.0
  Cs  Cs1  1  0.249  0.672  0.577  1.0
  Cs  Cs2  1  0.251  0.367  0.886  1.0
  Cs  Cs3  1  0.751  0.633  0.114  1.0
  Cs  Cs4  1  0.251  0.973  0.272  1.0
  Cs  Cs5  1  0.751  0.027  0.728  1.0
  Tl  Tl6  1  0.747  0.199  0.072  1.0
  Tl  Tl7  1  0.247  0.801  0.928  1.0
  Tl  Tl8  1  0.750  0.805  0.414  1.0
  Tl  Tl9  1  0.250  0.195  0.586  1.0
  Br  Br10  1  0.491  0.301  0.169  1.0
  Br  Br11  1  0.991  0.699  0.831  1.0
  Br  Br12  1  0.505  0.703  0.832  1.0
  Br  Br13  1  0.005  0.297  0.168  1.0
  Br  Br14  1  0.751  0.973  0.265  1.0
  Br  Br15  1  0.251  0.027  0.735  1.0
  Br  Br16  1  0.495  0.650  0.339  1.0
  Br  Br17  1  0.995  0.350  0.661  1.0
  Br  Br18  1  0.505  0.351  0.661  1.0
  Br  Br19  1  0.005  0.649  0.339  1.0
  Br  Br20  1  0.752  0.347  0.918  1.0
  Br  Br21  1  0.252  0.653  0.082  1.0
  Br  Br22  1  0.750  0.686  0.581  1.0
  Br  Br23  1  0.250  0.314  0.419  1.0
  Br  Br24  1  0.000  1.000  0.500  1.0
  Br  Br25  1  0.500  0.000  0.500  1.0
  Br  Br26  1  0.716  0.958  0.991  1.0
  Br  Br27  1  0.216  0.042  0.009  1.0
[/CIF]
.