The structure described by CsAlBr4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one Br(2), three equivalent Br(3), and six equivalent Br(1) atoms. Al(1) is bonded in a tetrahedral geometry to one Br(2), one Br(3), and two equivalent Br(1) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Al(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cs(1) and one Al(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_CsAlBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.574
_cell_length_b   10.004
_cell_length_c   12.250
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   928.240
_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  0.331  0.681  1.0
  Cs  Cs1  1  0.750  0.669  0.319  1.0
  Cs  Cs2  1  0.750  0.831  0.819  1.0
  Cs  Cs3  1  0.250  0.169  0.181  1.0
  Al  Al4  1  0.250  0.694  0.072  1.0
  Al  Al5  1  0.250  0.806  0.572  1.0
  Al  Al6  1  0.750  0.194  0.428  1.0
  Al  Al7  1  0.750  0.306  0.928  1.0
  Br  Br8  1  0.505  0.331  0.417  1.0
  Br  Br9  1  0.995  0.169  0.917  1.0
  Br  Br10  1  0.495  0.831  0.083  1.0
  Br  Br11  1  0.005  0.669  0.583  1.0
  Br  Br12  1  0.250  0.580  0.909  1.0
  Br  Br13  1  0.750  0.420  0.091  1.0
  Br  Br14  1  0.750  0.080  0.591  1.0
  Br  Br15  1  0.250  0.920  0.409  1.0
  Br  Br16  1  0.250  0.553  0.221  1.0
  Br  Br17  1  0.750  0.447  0.779  1.0
  Br  Br18  1  0.750  0.053  0.279  1.0
  Br  Br19  1  0.250  0.947  0.721  1.0
  Br  Br20  1  0.005  0.831  0.083  1.0
  Br  Br21  1  0.505  0.169  0.917  1.0
  Br  Br22  1  0.995  0.331  0.417  1.0
  Br  Br23  1  0.495  0.669  0.583  1.0
[/CIF]
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The structure described by CsAlBr4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one Br(2), three equivalent Br(3), and six equivalent Br(1) atoms. Al(1) is bonded in a tetrahedral geometry to one Br(2), one Br(3), and two equivalent Br(1) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Al(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cs(1) and one Al(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_CsAlBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.574
_cell_length_b   10.004
_cell_length_c   12.250
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   928.240
_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  0.331  0.681  1.0
  Cs  Cs1  1  0.750  0.669  0.319  1.0
  Cs  Cs2  1  0.750  0.831  0.819  1.0
  Cs  Cs3  1  0.250  0.169  0.181  1.0
  Al  Al4  1  0.250  0.694  0.072  1.0
  Al  Al5  1  0.250  0.806  0.572  1.0
  Al  Al6  1  0.750  0.194  0.428  1.0
  Al  Al7  1  0.750  0.306  0.928  1.0
  Br  Br8  1  0.505  0.331  0.417  1.0
  Br  Br9  1  0.995  0.169  0.917  1.0
  Br  Br10  1  0.495  0.831  0.083  1.0
  Br  Br11  1  0.005  0.669  0.583  1.0
  Br  Br12  1  0.250  0.580  0.909  1.0
  Br  Br13  1  0.750  0.420  0.091  1.0
  Br  Br14  1  0.750  0.080  0.591  1.0
  Br  Br15  1  0.250  0.920  0.409  1.0
  Br  Br16  1  0.250  0.553  0.221  1.0
  Br  Br17  1  0.750  0.447  0.779  1.0
  Br  Br18  1  0.750  0.053  0.279  1.0
  Br  Br19  1  0.250  0.947  0.721  1.0
  Br  Br20  1  0.005  0.831  0.083  1.0
  Br  Br21  1  0.505  0.169  0.917  1.0
  Br  Br22  1  0.995  0.331  0.417  1.0
  Br  Br23  1  0.495  0.669  0.583  1.0
[/CIF]
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