The material structure described by Cs2NaAlF6 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 Al(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Al(2)F6 octahedra, and faces with four equivalent Na(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. 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 Na(1)F6 pentagonal pyramids, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra,  a faceface with one Al(2)F6 octahedra, faces with three equivalent Al(1)F6 octahedra, and faces with three equivalent Na(1)F6 pentagonal pyramids. Na(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted NaF6 pentagonal pyramids that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Al(2)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, and  a faceface with one Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent F(2) atoms to form AlF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(2)F12 cuboctahedra, and faces with two equivalent Na(1)F6 pentagonal pyramids. In the second Al site, Al(2) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Na(1)F6 pentagonal pyramids, faces with two equivalent Cs(2)F12 cuboctahedra, and faces with six equivalent Cs(1)F12 cuboctahedra. 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 Na(1), and one Al(2) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one Na(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2NaAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.758
_cell_length_b   10.758
_cell_length_c   10.758
_cell_angle_alpha   33.922
_cell_angle_beta   33.922
_cell_angle_gamma   33.922
_symmetry_Int_Tables_number   1
_cell_volume   345.631
_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  0.219  0.219  0.219  1.0
  Cs  Cs1  1  0.781  0.781  0.781  1.0
  Cs  Cs2  1  0.628  0.628  0.628  1.0
  Cs  Cs3  1  0.372  0.372  0.372  1.0
  Na  Na4  1  0.902  0.902  0.902  1.0
  Na  Na5  1  0.098  0.098  0.098  1.0
  Al  Al6  1  0.000  0.000  0.000  1.0
  Al  Al7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.746  0.325  0.325  1.0
  F  F9  1  0.675  0.675  0.254  1.0
  F  F10  1  0.675  0.254  0.675  1.0
  F  F11  1  0.325  0.746  0.325  1.0
  F  F12  1  0.691  0.100  0.100  1.0
  F  F13  1  0.100  0.100  0.691  1.0
  F  F14  1  0.100  0.691  0.100  1.0
  F  F15  1  0.325  0.325  0.746  1.0
  F  F16  1  0.309  0.900  0.900  1.0
  F  F17  1  0.900  0.900  0.309  1.0
  F  F18  1  0.900  0.309  0.900  1.0
  F  F19  1  0.254  0.675  0.675  1.0
[/CIF]
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The material structure described by Cs2NaAlF6 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 Al(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Al(2)F6 octahedra, and faces with four equivalent Na(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. 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 Na(1)F6 pentagonal pyramids, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra,  a faceface with one Al(2)F6 octahedra, faces with three equivalent Al(1)F6 octahedra, and faces with three equivalent Na(1)F6 pentagonal pyramids. Na(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted NaF6 pentagonal pyramids that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Al(2)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, and  a faceface with one Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent F(2) atoms to form AlF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(2)F12 cuboctahedra, and faces with two equivalent Na(1)F6 pentagonal pyramids. In the second Al site, Al(2) is bonded to six equivalent F(1) atoms to form AlF6 octahedra that share corners with six equivalent Na(1)F6 pentagonal pyramids, faces with two equivalent Cs(2)F12 cuboctahedra, and faces with six equivalent Cs(1)F12 cuboctahedra. 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 Na(1), and one Al(2) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one Na(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2NaAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.758
_cell_length_b   10.758
_cell_length_c   10.758
_cell_angle_alpha   33.922
_cell_angle_beta   33.922
_cell_angle_gamma   33.922
_symmetry_Int_Tables_number   1
_cell_volume   345.631
_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  0.219  0.219  0.219  1.0
  Cs  Cs1  1  0.781  0.781  0.781  1.0
  Cs  Cs2  1  0.628  0.628  0.628  1.0
  Cs  Cs3  1  0.372  0.372  0.372  1.0
  Na  Na4  1  0.902  0.902  0.902  1.0
  Na  Na5  1  0.098  0.098  0.098  1.0
  Al  Al6  1  0.000  0.000  0.000  1.0
  Al  Al7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.746  0.325  0.325  1.0
  F  F9  1  0.675  0.675  0.254  1.0
  F  F10  1  0.675  0.254  0.675  1.0
  F  F11  1  0.325  0.746  0.325  1.0
  F  F12  1  0.691  0.100  0.100  1.0
  F  F13  1  0.100  0.100  0.691  1.0
  F  F14  1  0.100  0.691  0.100  1.0
  F  F15  1  0.325  0.325  0.746  1.0
  F  F16  1  0.309  0.900  0.900  1.0
  F  F17  1  0.900  0.900  0.309  1.0
  F  F18  1  0.900  0.309  0.900  1.0
  F  F19  1  0.254  0.675  0.675  1.0
[/CIF]
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