The material described by CsFeBr4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one Br(1), three equivalent Br(2), and six equivalent Br(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Fe(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsFeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.524
_cell_length_b   10.027
_cell_length_c   12.390
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   934.672
_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  0.658  0.182  1.0
  Cs  Cs1  1  0.750  0.342  0.818  1.0
  Cs  Cs2  1  0.750  0.158  0.318  1.0
  Cs  Cs3  1  0.250  0.842  0.682  1.0
  Fe  Fe4  1  0.250  0.192  0.063  1.0
  Fe  Fe5  1  0.750  0.808  0.937  1.0
  Fe  Fe6  1  0.750  0.692  0.437  1.0
  Fe  Fe7  1  0.250  0.308  0.563  1.0
  Br  Br8  1  0.250  0.400  0.391  1.0
  Br  Br9  1  0.750  0.600  0.609  1.0
  Br  Br10  1  0.750  0.900  0.109  1.0
  Br  Br11  1  0.250  0.100  0.891  1.0
  Br  Br12  1  0.250  0.034  0.202  1.0
  Br  Br13  1  0.750  0.966  0.798  1.0
  Br  Br14  1  0.750  0.534  0.298  1.0
  Br  Br15  1  0.250  0.466  0.702  1.0
  Br  Br16  1  0.999  0.329  0.084  1.0
  Br  Br17  1  0.001  0.671  0.916  1.0
  Br  Br18  1  0.001  0.829  0.416  1.0
  Br  Br19  1  0.499  0.671  0.916  1.0
  Br  Br20  1  0.999  0.171  0.584  1.0
  Br  Br21  1  0.501  0.329  0.084  1.0
  Br  Br22  1  0.501  0.171  0.584  1.0
  Br  Br23  1  0.499  0.829  0.416  1.0
[/CIF]
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The material described by CsFeBr4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one Br(1), three equivalent Br(2), and six equivalent Br(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Fe(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsFeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.524
_cell_length_b   10.027
_cell_length_c   12.390
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   934.672
_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  0.658  0.182  1.0
  Cs  Cs1  1  0.750  0.342  0.818  1.0
  Cs  Cs2  1  0.750  0.158  0.318  1.0
  Cs  Cs3  1  0.250  0.842  0.682  1.0
  Fe  Fe4  1  0.250  0.192  0.063  1.0
  Fe  Fe5  1  0.750  0.808  0.937  1.0
  Fe  Fe6  1  0.750  0.692  0.437  1.0
  Fe  Fe7  1  0.250  0.308  0.563  1.0
  Br  Br8  1  0.250  0.400  0.391  1.0
  Br  Br9  1  0.750  0.600  0.609  1.0
  Br  Br10  1  0.750  0.900  0.109  1.0
  Br  Br11  1  0.250  0.100  0.891  1.0
  Br  Br12  1  0.250  0.034  0.202  1.0
  Br  Br13  1  0.750  0.966  0.798  1.0
  Br  Br14  1  0.750  0.534  0.298  1.0
  Br  Br15  1  0.250  0.466  0.702  1.0
  Br  Br16  1  0.999  0.329  0.084  1.0
  Br  Br17  1  0.001  0.671  0.916  1.0
  Br  Br18  1  0.001  0.829  0.416  1.0
  Br  Br19  1  0.499  0.671  0.916  1.0
  Br  Br20  1  0.999  0.171  0.584  1.0
  Br  Br21  1  0.501  0.329  0.084  1.0
  Br  Br22  1  0.501  0.171  0.584  1.0
  Br  Br23  1  0.499  0.829  0.416  1.0
[/CIF]
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