The material described by CsBrF4 crystallizes in the orthorhombic Immm space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent F(1), four equivalent F(3), and six equivalent F(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a square co-planar geometry to four equivalent F(2) atoms. In the second Br site, Br(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Cs(1) and one Br(2) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Br(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Br(2) atom. is represented by the CIF file [CIF]
data_CsBrF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.558
_cell_length_b   7.558
_cell_length_c   7.558
_cell_angle_alpha   137.347
_cell_angle_beta   125.748
_cell_angle_gamma   71.355
_symmetry_Int_Tables_number   1
_cell_volume   232.618
_cell_formula_units_Z   2
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  0.717  0.717  0.000  1.0
  Cs  Cs1  1  0.283  0.283  0.000  1.0
  Br  Br2  1  0.500  0.000  0.500  1.0
  Br  Br3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.277  0.500  0.777  1.0
  F  F5  1  0.723  0.500  0.223  1.0
  F  F6  1  0.805  0.112  0.693  1.0
  F  F7  1  0.195  0.888  0.307  1.0
  F  F8  1  0.581  0.888  0.693  1.0
  F  F9  1  0.419  0.112  0.307  1.0
  F  F10  1  0.843  0.343  0.500  1.0
  F  F11  1  0.157  0.657  0.500  1.0
[/CIF]
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The material described by CsBrF4 crystallizes in the orthorhombic Immm space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent F(1), four equivalent F(3), and six equivalent F(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a square co-planar geometry to four equivalent F(2) atoms. In the second Br site, Br(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Cs(1) and one Br(2) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Br(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Br(2) atom. is represented by the CIF file [CIF]
data_CsBrF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.558
_cell_length_b   7.558
_cell_length_c   7.558
_cell_angle_alpha   137.347
_cell_angle_beta   125.748
_cell_angle_gamma   71.355
_symmetry_Int_Tables_number   1
_cell_volume   232.618
_cell_formula_units_Z   2
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  0.717  0.717  0.000  1.0
  Cs  Cs1  1  0.283  0.283  0.000  1.0
  Br  Br2  1  0.500  0.000  0.500  1.0
  Br  Br3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.277  0.500  0.777  1.0
  F  F5  1  0.723  0.500  0.223  1.0
  F  F6  1  0.805  0.112  0.693  1.0
  F  F7  1  0.195  0.888  0.307  1.0
  F  F8  1  0.581  0.888  0.693  1.0
  F  F9  1  0.419  0.112  0.307  1.0
  F  F10  1  0.843  0.343  0.500  1.0
  F  F11  1  0.157  0.657  0.500  1.0
[/CIF]
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