The crystal structure described by CsBr3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Br(2), four equivalent Br(1), and four equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(2) is bonded to two equivalent Cs(1), one Br(1), and one Br(3) atom to form distorted BrCs2Br2 tetrahedra that share corners with two equivalent Br(2)Cs2Br2 tetrahedra, corners with six equivalent Br(3)Cs4Br trigonal bipyramids, and  an edgeedge with one Br(3)Cs4Br trigonal bipyramid. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Br(2) atom. In the third Br site, Br(3) is bonded to four equivalent Cs(1) and one Br(2) atom to form distorted BrCs4Br trigonal bipyramids that share corners with six equivalent Br(2)Cs2Br2 tetrahedra, corners with eight equivalent Br(3)Cs4Br trigonal bipyramids,  an edgeedge with one Br(2)Cs2Br2 tetrahedra, and edges with two equivalent Br(3)Cs4Br trigonal bipyramids. is represented by the CIF file [CIF]
data_CsBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.639
_cell_length_b   9.684
_cell_length_c   10.056
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   646.527
_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  0.250  0.458  0.185  1.0
  Cs  Cs1  1  0.750  0.542  0.815  1.0
  Cs  Cs2  1  0.750  0.958  0.315  1.0
  Cs  Cs3  1  0.250  0.042  0.685  1.0
  Br  Br4  1  0.250  0.383  0.824  1.0
  Br  Br5  1  0.750  0.617  0.176  1.0
  Br  Br6  1  0.750  0.883  0.676  1.0
  Br  Br7  1  0.250  0.117  0.324  1.0
  Br  Br8  1  0.250  0.563  0.625  1.0
  Br  Br9  1  0.750  0.437  0.375  1.0
  Br  Br10  1  0.750  0.063  0.875  1.0
  Br  Br11  1  0.250  0.937  0.125  1.0
  Br  Br12  1  0.250  0.739  0.442  1.0
  Br  Br13  1  0.750  0.261  0.558  1.0
  Br  Br14  1  0.750  0.239  0.058  1.0
  Br  Br15  1  0.250  0.761  0.942  1.0
[/CIF]
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The crystal structure described by CsBr3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Br(2), four equivalent Br(1), and four equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(2) is bonded to two equivalent Cs(1), one Br(1), and one Br(3) atom to form distorted BrCs2Br2 tetrahedra that share corners with two equivalent Br(2)Cs2Br2 tetrahedra, corners with six equivalent Br(3)Cs4Br trigonal bipyramids, and  an edgeedge with one Br(3)Cs4Br trigonal bipyramid. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Br(2) atom. In the third Br site, Br(3) is bonded to four equivalent Cs(1) and one Br(2) atom to form distorted BrCs4Br trigonal bipyramids that share corners with six equivalent Br(2)Cs2Br2 tetrahedra, corners with eight equivalent Br(3)Cs4Br trigonal bipyramids,  an edgeedge with one Br(2)Cs2Br2 tetrahedra, and edges with two equivalent Br(3)Cs4Br trigonal bipyramids. is represented by the CIF file [CIF]
data_CsBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.639
_cell_length_b   9.684
_cell_length_c   10.056
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   646.527
_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  0.250  0.458  0.185  1.0
  Cs  Cs1  1  0.750  0.542  0.815  1.0
  Cs  Cs2  1  0.750  0.958  0.315  1.0
  Cs  Cs3  1  0.250  0.042  0.685  1.0
  Br  Br4  1  0.250  0.383  0.824  1.0
  Br  Br5  1  0.750  0.617  0.176  1.0
  Br  Br6  1  0.750  0.883  0.676  1.0
  Br  Br7  1  0.250  0.117  0.324  1.0
  Br  Br8  1  0.250  0.563  0.625  1.0
  Br  Br9  1  0.750  0.437  0.375  1.0
  Br  Br10  1  0.750  0.063  0.875  1.0
  Br  Br11  1  0.250  0.937  0.125  1.0
  Br  Br12  1  0.250  0.739  0.442  1.0
  Br  Br13  1  0.750  0.261  0.558  1.0
  Br  Br14  1  0.750  0.239  0.058  1.0
  Br  Br15  1  0.250  0.761  0.942  1.0
[/CIF]
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