The crystal structure described by (Cs2ICl6)2F2 crystallizes in the cubic Fm-3m space group. The structure consists of four hydrofluoric acid atoms inside a Cs2ICl6 framework. In the Cs2ICl6 framework, Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with four equivalent I(1)Cl6 octahedra. I(1) is bonded to six equivalent Cl(1) atoms to form ICl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. Cl(1) is bonded to four equivalent Cs(1) and one I(1) atom to form a mixture of corner, edge, and face-sharing ClCs4I square pyramids. is represented by the CIF card [CIF]
data_Cs2ICl6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.546
_cell_length_b   7.546
_cell_length_c   7.546
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   303.827
_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  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  I  I2  1  0.000  0.000  0.000  1.0
  Cl  Cl3  1  0.240  0.760  0.760  1.0
  Cl  Cl4  1  0.240  0.760  0.240  1.0
  Cl  Cl5  1  0.760  0.240  0.760  1.0
  Cl  Cl6  1  0.760  0.760  0.240  1.0
  Cl  Cl7  1  0.240  0.240  0.760  1.0
  Cl  Cl8  1  0.760  0.240  0.240  1.0
  F  F9  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by (Cs2ICl6)2F2 crystallizes in the cubic Fm-3m space group. The structure consists of four hydrofluoric acid atoms inside a Cs2ICl6 framework. In the Cs2ICl6 framework, Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with four equivalent I(1)Cl6 octahedra. I(1) is bonded to six equivalent Cl(1) atoms to form ICl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. Cl(1) is bonded to four equivalent Cs(1) and one I(1) atom to form a mixture of corner, edge, and face-sharing ClCs4I square pyramids. is represented by the CIF card [CIF]
data_Cs2ICl6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.546
_cell_length_b   7.546
_cell_length_c   7.546
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   303.827
_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  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  I  I2  1  0.000  0.000  0.000  1.0
  Cl  Cl3  1  0.240  0.760  0.760  1.0
  Cl  Cl4  1  0.240  0.760  0.240  1.0
  Cl  Cl5  1  0.760  0.240  0.760  1.0
  Cl  Cl6  1  0.760  0.760  0.240  1.0
  Cl  Cl7  1  0.240  0.240  0.760  1.0
  Cl  Cl8  1  0.760  0.240  0.240  1.0
  F  F9  1  0.500  0.500  0.500  1.0
[/CIF]
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