The material described by Cs2AgBr3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Br(2), two equivalent Br(3), and three equivalent Br(1) atoms to form distorted CsBr7 pentagonal bipyramids that share corners with two equivalent Cs(1)Br7 pentagonal bipyramids,  a cornercorner with one Ag(1)Br4 tetrahedra, edges with four equivalent Cs(1)Br7 pentagonal bipyramids, and edges with four equivalent Ag(1)Br4 tetrahedra. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent Br(1), two equivalent Br(2), and three equivalent Br(3) atoms. Ag(1) is bonded to one Br(1), one Br(3), and two equivalent Br(2) atoms to form AgBr4 tetrahedra that share  a cornercorner with one Cs(1)Br7 pentagonal bipyramid, corners with two equivalent Ag(1)Br4 tetrahedra, and edges with four equivalent Cs(1)Br7 pentagonal bipyramids. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Ag(1) atom to form distorted BrCs5Ag octahedra that share corners with five equivalent Br(2)Cs4Ag2 octahedra, corners with eight equivalent Br(3)Cs5Ag octahedra,  an edgeedge with one Br(3)Cs5Ag octahedra, edges with two equivalent Br(2)Cs4Ag2 octahedra, edges with four equivalent Br(1)Cs5Ag octahedra,  a faceface with one Br(2)Cs4Ag2 octahedra, and  a faceface with one Br(3)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 26-62°. In the second Br site, Br(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ag(1) atoms to form distorted BrCs4Ag2 octahedra that share corners with two equivalent Br(2)Cs4Ag2 octahedra, corners with two equivalent Br(3)Cs5Ag octahedra, corners with five equivalent Br(1)Cs5Ag octahedra, edges with two equivalent Br(2)Cs4Ag2 octahedra, edges with two equivalent Br(1)Cs5Ag octahedra, edges with five equivalent Br(3)Cs5Ag octahedra, and  a faceface with one Br(1)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 15-62°. In the third Br site, Br(3) is bonded to two equivalent Cs(1), three equivalent Cs(2), and one Ag(1) atom to form distorted BrCs5Ag octahedra that share corners with two equivalent Br(2)Cs4Ag2 octahedra, corners with eight equivalent Br(1)Cs5Ag octahedra,  an edgeedge with one Br(1)Cs5Ag octahedra, edges with four equivalent Br(3)Cs5Ag octahedra, edges with five equivalent Br(2)Cs4Ag2 octahedra, and  a faceface with one Br(1)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 15-56°. is represented by the CIF file [CIF]
data_Cs2AgBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.744
_cell_length_b   13.927
_cell_length_c   14.452
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   954.840
_cell_formula_units_Z   4
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  0.750  0.989  0.826  1.0
  Cs  Cs1  1  0.250  0.173  0.519  1.0
  Cs  Cs2  1  0.750  0.827  0.481  1.0
  Cs  Cs3  1  0.750  0.489  0.674  1.0
  Cs  Cs4  1  0.250  0.511  0.326  1.0
  Cs  Cs5  1  0.250  0.011  0.174  1.0
  Cs  Cs6  1  0.750  0.327  0.019  1.0
  Cs  Cs7  1  0.250  0.673  0.981  1.0
  Ag  Ag8  1  0.250  0.255  0.803  1.0
  Ag  Ag9  1  0.750  0.245  0.303  1.0
  Ag  Ag10  1  0.250  0.755  0.697  1.0
  Ag  Ag11  1  0.750  0.745  0.197  1.0
  Br  Br12  1  0.250  0.137  0.951  1.0
  Br  Br13  1  0.750  0.225  0.712  1.0
  Br  Br14  1  0.750  0.863  0.049  1.0
  Br  Br15  1  0.250  0.441  0.860  1.0
  Br  Br16  1  0.250  0.775  0.288  1.0
  Br  Br17  1  0.750  0.725  0.788  1.0
  Br  Br18  1  0.250  0.275  0.212  1.0
  Br  Br19  1  0.250  0.637  0.549  1.0
  Br  Br20  1  0.750  0.059  0.360  1.0
  Br  Br21  1  0.750  0.559  0.140  1.0
  Br  Br22  1  0.750  0.363  0.451  1.0
  Br  Br23  1  0.250  0.941  0.640  1.0
[/CIF]
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The material described by Cs2AgBr3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Br(2), two equivalent Br(3), and three equivalent Br(1) atoms to form distorted CsBr7 pentagonal bipyramids that share corners with two equivalent Cs(1)Br7 pentagonal bipyramids,  a cornercorner with one Ag(1)Br4 tetrahedra, edges with four equivalent Cs(1)Br7 pentagonal bipyramids, and edges with four equivalent Ag(1)Br4 tetrahedra. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent Br(1), two equivalent Br(2), and three equivalent Br(3) atoms. Ag(1) is bonded to one Br(1), one Br(3), and two equivalent Br(2) atoms to form AgBr4 tetrahedra that share  a cornercorner with one Cs(1)Br7 pentagonal bipyramid, corners with two equivalent Ag(1)Br4 tetrahedra, and edges with four equivalent Cs(1)Br7 pentagonal bipyramids. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Ag(1) atom to form distorted BrCs5Ag octahedra that share corners with five equivalent Br(2)Cs4Ag2 octahedra, corners with eight equivalent Br(3)Cs5Ag octahedra,  an edgeedge with one Br(3)Cs5Ag octahedra, edges with two equivalent Br(2)Cs4Ag2 octahedra, edges with four equivalent Br(1)Cs5Ag octahedra,  a faceface with one Br(2)Cs4Ag2 octahedra, and  a faceface with one Br(3)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 26-62°. In the second Br site, Br(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ag(1) atoms to form distorted BrCs4Ag2 octahedra that share corners with two equivalent Br(2)Cs4Ag2 octahedra, corners with two equivalent Br(3)Cs5Ag octahedra, corners with five equivalent Br(1)Cs5Ag octahedra, edges with two equivalent Br(2)Cs4Ag2 octahedra, edges with two equivalent Br(1)Cs5Ag octahedra, edges with five equivalent Br(3)Cs5Ag octahedra, and  a faceface with one Br(1)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 15-62°. In the third Br site, Br(3) is bonded to two equivalent Cs(1), three equivalent Cs(2), and one Ag(1) atom to form distorted BrCs5Ag octahedra that share corners with two equivalent Br(2)Cs4Ag2 octahedra, corners with eight equivalent Br(1)Cs5Ag octahedra,  an edgeedge with one Br(1)Cs5Ag octahedra, edges with four equivalent Br(3)Cs5Ag octahedra, edges with five equivalent Br(2)Cs4Ag2 octahedra, and  a faceface with one Br(1)Cs5Ag octahedra. The corner-sharing octahedral tilt angles range from 15-56°. is represented by the CIF file [CIF]
data_Cs2AgBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.744
_cell_length_b   13.927
_cell_length_c   14.452
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   954.840
_cell_formula_units_Z   4
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  0.750  0.989  0.826  1.0
  Cs  Cs1  1  0.250  0.173  0.519  1.0
  Cs  Cs2  1  0.750  0.827  0.481  1.0
  Cs  Cs3  1  0.750  0.489  0.674  1.0
  Cs  Cs4  1  0.250  0.511  0.326  1.0
  Cs  Cs5  1  0.250  0.011  0.174  1.0
  Cs  Cs6  1  0.750  0.327  0.019  1.0
  Cs  Cs7  1  0.250  0.673  0.981  1.0
  Ag  Ag8  1  0.250  0.255  0.803  1.0
  Ag  Ag9  1  0.750  0.245  0.303  1.0
  Ag  Ag10  1  0.250  0.755  0.697  1.0
  Ag  Ag11  1  0.750  0.745  0.197  1.0
  Br  Br12  1  0.250  0.137  0.951  1.0
  Br  Br13  1  0.750  0.225  0.712  1.0
  Br  Br14  1  0.750  0.863  0.049  1.0
  Br  Br15  1  0.250  0.441  0.860  1.0
  Br  Br16  1  0.250  0.775  0.288  1.0
  Br  Br17  1  0.750  0.725  0.788  1.0
  Br  Br18  1  0.250  0.275  0.212  1.0
  Br  Br19  1  0.250  0.637  0.549  1.0
  Br  Br20  1  0.750  0.059  0.360  1.0
  Br  Br21  1  0.750  0.559  0.140  1.0
  Br  Br22  1  0.750  0.363  0.451  1.0
  Br  Br23  1  0.250  0.941  0.640  1.0
[/CIF]
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