The material described by Cs4KLiFe2F12 crystallizes in the trigonal R-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent F(2) and nine equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Li(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, faces with three equivalent K(1)F6 octahedra, and faces with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Cs site, Cs(2) is bonded to three equivalent F(1) and nine equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Fe(1)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra,  a faceface with one K(1)F6 octahedra, faces with three equivalent Li(1)F6 octahedra, and faces with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 8°. K(1) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, faces with two equivalent Cs(2)F12 cuboctahedra, and faces with six equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. Li(1) is bonded to six equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(2)F12 cuboctahedra, and faces with two equivalent Fe(1)F6 octahedra. Fe(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form FeF6 octahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with three equivalent K(1)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Cs(2), three equivalent Cs(1), one K(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Cs(1), three equivalent Cs(2), one Li(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Cs4KLiFe2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.878
_cell_length_b   10.878
_cell_length_c   10.878
_cell_angle_alpha   33.805
_cell_angle_beta   33.805
_cell_angle_gamma   33.805
_symmetry_Int_Tables_number   1
_cell_volume   355.036
_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  0.285  0.285  0.285  1.0
  Cs  Cs1  1  0.715  0.715  0.715  1.0
  Cs  Cs2  1  0.867  0.867  0.867  1.0
  Cs  Cs3  1  0.133  0.133  0.133  1.0
  K  K4  1  0.000  0.000  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.416  0.416  0.416  1.0
  Fe  Fe7  1  0.584  0.584  0.584  1.0
  F  F8  1  0.326  0.764  0.764  1.0
  F  F9  1  0.236  0.674  0.236  1.0
  F  F10  1  0.764  0.326  0.764  1.0
  F  F11  1  0.764  0.764  0.326  1.0
  F  F12  1  0.236  0.236  0.674  1.0
  F  F13  1  0.674  0.236  0.236  1.0
  F  F14  1  0.404  0.404  0.821  1.0
  F  F15  1  0.179  0.596  0.596  1.0
  F  F16  1  0.596  0.596  0.179  1.0
  F  F17  1  0.596  0.179  0.596  1.0
  F  F18  1  0.404  0.821  0.404  1.0
  F  F19  1  0.821  0.404  0.404  1.0
[/CIF]
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The material described by Cs4KLiFe2F12 crystallizes in the trigonal R-3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent F(2) and nine equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Li(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, faces with three equivalent K(1)F6 octahedra, and faces with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Cs site, Cs(2) is bonded to three equivalent F(1) and nine equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Fe(1)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra,  a faceface with one K(1)F6 octahedra, faces with three equivalent Li(1)F6 octahedra, and faces with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 8°. K(1) is bonded to six equivalent F(1) atoms to form KF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, faces with two equivalent Cs(2)F12 cuboctahedra, and faces with six equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. Li(1) is bonded to six equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(2)F12 cuboctahedra, and faces with two equivalent Fe(1)F6 octahedra. Fe(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form FeF6 octahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with three equivalent K(1)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Cs(2), three equivalent Cs(1), one K(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Cs(1), three equivalent Cs(2), one Li(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Cs4KLiFe2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.878
_cell_length_b   10.878
_cell_length_c   10.878
_cell_angle_alpha   33.805
_cell_angle_beta   33.805
_cell_angle_gamma   33.805
_symmetry_Int_Tables_number   1
_cell_volume   355.036
_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  0.285  0.285  0.285  1.0
  Cs  Cs1  1  0.715  0.715  0.715  1.0
  Cs  Cs2  1  0.867  0.867  0.867  1.0
  Cs  Cs3  1  0.133  0.133  0.133  1.0
  K  K4  1  0.000  0.000  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.416  0.416  0.416  1.0
  Fe  Fe7  1  0.584  0.584  0.584  1.0
  F  F8  1  0.326  0.764  0.764  1.0
  F  F9  1  0.236  0.674  0.236  1.0
  F  F10  1  0.764  0.326  0.764  1.0
  F  F11  1  0.764  0.764  0.326  1.0
  F  F12  1  0.236  0.236  0.674  1.0
  F  F13  1  0.674  0.236  0.236  1.0
  F  F14  1  0.404  0.404  0.821  1.0
  F  F15  1  0.179  0.596  0.596  1.0
  F  F16  1  0.596  0.596  0.179  1.0
  F  F17  1  0.596  0.179  0.596  1.0
  F  F18  1  0.404  0.821  0.404  1.0
  F  F19  1  0.821  0.404  0.404  1.0
[/CIF]
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