The material described by CsGaBr4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one Br(1), three equivalent Br(3), and six equivalent Br(2) atoms. Ga(1) is bonded in a tetrahedral geometry to one Br(1), one Br(3), and two equivalent Br(2) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to one Cs(1) and one Ga(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Ga(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Ga(1) atom. is represented by the CIF file [CIF]
data_CsGaBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.571
_cell_length_b   10.036
_cell_length_c   12.281
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   933.129
_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  0.671  0.319  1.0
  Cs  Cs1  1  0.250  0.171  0.181  1.0
  Cs  Cs2  1  0.750  0.829  0.819  1.0
  Cs  Cs3  1  0.250  0.329  0.681  1.0
  Ga  Ga4  1  0.750  0.192  0.429  1.0
  Ga  Ga5  1  0.250  0.692  0.071  1.0
  Ga  Ga6  1  0.250  0.808  0.571  1.0
  Ga  Ga7  1  0.750  0.308  0.929  1.0
  Br  Br8  1  0.250  0.579  0.906  1.0
  Br  Br9  1  0.498  0.832  0.083  1.0
  Br  Br10  1  0.498  0.668  0.583  1.0
  Br  Br11  1  0.750  0.450  0.779  1.0
  Br  Br12  1  0.502  0.332  0.417  1.0
  Br  Br13  1  0.502  0.168  0.917  1.0
  Br  Br14  1  0.002  0.832  0.083  1.0
  Br  Br15  1  0.250  0.950  0.721  1.0
  Br  Br16  1  0.250  0.550  0.221  1.0
  Br  Br17  1  0.998  0.168  0.917  1.0
  Br  Br18  1  0.750  0.050  0.279  1.0
  Br  Br19  1  0.750  0.079  0.594  1.0
  Br  Br20  1  0.002  0.668  0.583  1.0
  Br  Br21  1  0.998  0.332  0.417  1.0
  Br  Br22  1  0.750  0.421  0.094  1.0
  Br  Br23  1  0.250  0.921  0.406  1.0
[/CIF]
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The material described by CsGaBr4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one Br(1), three equivalent Br(3), and six equivalent Br(2) atoms. Ga(1) is bonded in a tetrahedral geometry to one Br(1), one Br(3), and two equivalent Br(2) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to one Cs(1) and one Ga(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Ga(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Ga(1) atom. is represented by the CIF file [CIF]
data_CsGaBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.571
_cell_length_b   10.036
_cell_length_c   12.281
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   933.129
_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  0.671  0.319  1.0
  Cs  Cs1  1  0.250  0.171  0.181  1.0
  Cs  Cs2  1  0.750  0.829  0.819  1.0
  Cs  Cs3  1  0.250  0.329  0.681  1.0
  Ga  Ga4  1  0.750  0.192  0.429  1.0
  Ga  Ga5  1  0.250  0.692  0.071  1.0
  Ga  Ga6  1  0.250  0.808  0.571  1.0
  Ga  Ga7  1  0.750  0.308  0.929  1.0
  Br  Br8  1  0.250  0.579  0.906  1.0
  Br  Br9  1  0.498  0.832  0.083  1.0
  Br  Br10  1  0.498  0.668  0.583  1.0
  Br  Br11  1  0.750  0.450  0.779  1.0
  Br  Br12  1  0.502  0.332  0.417  1.0
  Br  Br13  1  0.502  0.168  0.917  1.0
  Br  Br14  1  0.002  0.832  0.083  1.0
  Br  Br15  1  0.250  0.950  0.721  1.0
  Br  Br16  1  0.250  0.550  0.221  1.0
  Br  Br17  1  0.998  0.168  0.917  1.0
  Br  Br18  1  0.750  0.050  0.279  1.0
  Br  Br19  1  0.750  0.079  0.594  1.0
  Br  Br20  1  0.002  0.668  0.583  1.0
  Br  Br21  1  0.998  0.332  0.417  1.0
  Br  Br22  1  0.750  0.421  0.094  1.0
  Br  Br23  1  0.250  0.921  0.406  1.0
[/CIF]
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