The material structure described by Cs2NaTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are three 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 CsF12 cuboctahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Na(1)F6 octahedra,  a faceface with one Cs(3)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Na(2)F6 octahedra, and faces with four equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Cs site, Cs(2) is bonded to three equivalent F(1), three equivalent F(3), and six equivalent F(2) atoms to form CsF12 cuboctahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Cs(3)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra,  a faceface with one Na(2)F6 octahedra,  a faceface with one Ti(2)F6 octahedra, faces with three equivalent Na(1)F6 octahedra, and faces with three equivalent Ti(1)F6 octahedra. In the third Cs site, Cs(3) is bonded to three equivalent F(2) and nine equivalent F(3) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Cs(3)F12 cuboctahedra, corners with three equivalent Ti(1)F6 octahedra,  a faceface with one Cs(1)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra, faces with three equivalent Ti(2)F6 octahedra, and faces with four equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form distorted NaF6 octahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Ti(2)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(3)F12 cuboctahedra, and  a faceface with one Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Na site, Na(2) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Ti(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 1°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form TiF6 octahedra that share corners with three equivalent Cs(3)F12 cuboctahedra, corners with three equivalent Na(2)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, and  a faceface with one Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Ti site, Ti(2) is bonded to six equivalent F(3) atoms to form TiF6 octahedra that share corners with six equivalent Na(1)F6 octahedra, faces with two equivalent Cs(2)F12 cuboctahedra, and faces with six equivalent Cs(3)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three 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(2), and one Ti(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), one Na(1), and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted linear geometry to one Cs(2), three equivalent Cs(3), one Na(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_Cs2NaTiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.418
_cell_length_b   6.418
_cell_length_c   15.250
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   544.082
_cell_formula_units_Z   3
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  0.333  0.667  0.088  1.0
  Cs  Cs1  1  0.000  0.000  0.751  1.0
  Cs  Cs2  1  0.333  0.667  0.395  1.0
  Cs  Cs3  1  0.000  0.000  0.249  1.0
  Cs  Cs4  1  0.667  0.333  0.912  1.0
  Cs  Cs5  1  0.667  0.333  0.605  1.0
  Na  Na6  1  0.667  0.333  0.357  1.0
  Na  Na7  1  0.333  0.667  0.643  1.0
  Na  Na8  1  0.000  0.000  0.000  1.0
  Ti  Ti9  1  0.333  0.667  0.840  1.0
  Ti  Ti10  1  0.000  0.000  0.500  1.0
  Ti  Ti11  1  0.667  0.333  0.160  1.0
  F  F12  1  0.182  0.818  0.911  1.0
  F  F13  1  0.363  0.182  0.089  1.0
  F  F14  1  0.477  0.955  0.761  1.0
  F  F15  1  0.151  0.302  0.572  1.0
  F  F16  1  0.698  0.849  0.572  1.0
  F  F17  1  0.182  0.363  0.911  1.0
  F  F18  1  0.151  0.849  0.572  1.0
  F  F19  1  0.818  0.637  0.089  1.0
  F  F20  1  0.523  0.045  0.239  1.0
  F  F21  1  0.302  0.151  0.428  1.0
  F  F22  1  0.849  0.151  0.428  1.0
  F  F23  1  0.955  0.477  0.239  1.0
  F  F24  1  0.637  0.818  0.911  1.0
  F  F25  1  0.523  0.477  0.239  1.0
  F  F26  1  0.849  0.698  0.428  1.0
  F  F27  1  0.818  0.182  0.089  1.0
  F  F28  1  0.477  0.523  0.761  1.0
  F  F29  1  0.045  0.523  0.761  1.0
[/CIF]
.
The material structure described by Cs2NaTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are three 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 CsF12 cuboctahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Na(1)F6 octahedra,  a faceface with one Cs(3)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Na(2)F6 octahedra, and faces with four equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Cs site, Cs(2) is bonded to three equivalent F(1), three equivalent F(3), and six equivalent F(2) atoms to form CsF12 cuboctahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Cs(3)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra,  a faceface with one Na(2)F6 octahedra,  a faceface with one Ti(2)F6 octahedra, faces with three equivalent Na(1)F6 octahedra, and faces with three equivalent Ti(1)F6 octahedra. In the third Cs site, Cs(3) is bonded to three equivalent F(2) and nine equivalent F(3) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Cs(3)F12 cuboctahedra, corners with three equivalent Ti(1)F6 octahedra,  a faceface with one Cs(1)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra, faces with three equivalent Ti(2)F6 octahedra, and faces with four equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form distorted NaF6 octahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Ti(2)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(3)F12 cuboctahedra, and  a faceface with one Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Na site, Na(2) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Ti(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 1°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form TiF6 octahedra that share corners with three equivalent Cs(3)F12 cuboctahedra, corners with three equivalent Na(2)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, and  a faceface with one Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Ti site, Ti(2) is bonded to six equivalent F(3) atoms to form TiF6 octahedra that share corners with six equivalent Na(1)F6 octahedra, faces with two equivalent Cs(2)F12 cuboctahedra, and faces with six equivalent Cs(3)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three 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(2), and one Ti(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), one Na(1), and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted linear geometry to one Cs(2), three equivalent Cs(3), one Na(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_Cs2NaTiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.418
_cell_length_b   6.418
_cell_length_c   15.250
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   544.082
_cell_formula_units_Z   3
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  0.333  0.667  0.088  1.0
  Cs  Cs1  1  0.000  0.000  0.751  1.0
  Cs  Cs2  1  0.333  0.667  0.395  1.0
  Cs  Cs3  1  0.000  0.000  0.249  1.0
  Cs  Cs4  1  0.667  0.333  0.912  1.0
  Cs  Cs5  1  0.667  0.333  0.605  1.0
  Na  Na6  1  0.667  0.333  0.357  1.0
  Na  Na7  1  0.333  0.667  0.643  1.0
  Na  Na8  1  0.000  0.000  0.000  1.0
  Ti  Ti9  1  0.333  0.667  0.840  1.0
  Ti  Ti10  1  0.000  0.000  0.500  1.0
  Ti  Ti11  1  0.667  0.333  0.160  1.0
  F  F12  1  0.182  0.818  0.911  1.0
  F  F13  1  0.363  0.182  0.089  1.0
  F  F14  1  0.477  0.955  0.761  1.0
  F  F15  1  0.151  0.302  0.572  1.0
  F  F16  1  0.698  0.849  0.572  1.0
  F  F17  1  0.182  0.363  0.911  1.0
  F  F18  1  0.151  0.849  0.572  1.0
  F  F19  1  0.818  0.637  0.089  1.0
  F  F20  1  0.523  0.045  0.239  1.0
  F  F21  1  0.302  0.151  0.428  1.0
  F  F22  1  0.849  0.151  0.428  1.0
  F  F23  1  0.955  0.477  0.239  1.0
  F  F24  1  0.637  0.818  0.911  1.0
  F  F25  1  0.523  0.477  0.239  1.0
  F  F26  1  0.849  0.698  0.428  1.0
  F  F27  1  0.818  0.182  0.089  1.0
  F  F28  1  0.477  0.523  0.761  1.0
  F  F29  1  0.045  0.523  0.761  1.0
[/CIF]
.