The structure described by CsBrF6 crystallizes in the trigonal R-3 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with six equivalent Br(1)F6 octahedra, edges with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Br(1)F6 octahedra. The corner-sharing octahedral tilt angles are 38°. Br(1) is bonded to six equivalent F(1) atoms to form BrF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra and faces with two equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Br(1) atom. is represented by the CIF file [CIF]
data_CsBrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   5.245
_cell_length_c   5.245
_cell_angle_alpha   96.665
_cell_angle_beta   96.665
_cell_angle_gamma   96.665
_symmetry_Int_Tables_number   1
_cell_volume   141.118
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Br  Br1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.806  0.701  0.078  1.0
  F  F3  1  0.078  0.806  0.701  1.0
  F  F4  1  0.701  0.078  0.806  1.0
  F  F5  1  0.194  0.299  0.922  1.0
  F  F6  1  0.922  0.194  0.299  1.0
  F  F7  1  0.299  0.922  0.194  1.0
[/CIF]
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The structure described by CsBrF6 crystallizes in the trigonal R-3 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with six equivalent Br(1)F6 octahedra, edges with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Br(1)F6 octahedra. The corner-sharing octahedral tilt angles are 38°. Br(1) is bonded to six equivalent F(1) atoms to form BrF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra and faces with two equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Br(1) atom. is represented by the CIF file [CIF]
data_CsBrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   5.245
_cell_length_c   5.245
_cell_angle_alpha   96.665
_cell_angle_beta   96.665
_cell_angle_gamma   96.665
_symmetry_Int_Tables_number   1
_cell_volume   141.118
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Br  Br1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.806  0.701  0.078  1.0
  F  F3  1  0.078  0.806  0.701  1.0
  F  F4  1  0.701  0.078  0.806  1.0
  F  F5  1  0.194  0.299  0.922  1.0
  F  F6  1  0.922  0.194  0.299  1.0
  F  F7  1  0.299  0.922  0.194  1.0
[/CIF]
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