The material described by Cs2NaAl3F12 crystallizes in the trigonal R-3m space group. Cs(1) is bonded in a 15-coordinate geometry to six equivalent F(2) and nine equivalent F(1) atoms. Na(1) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 51°. Al(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form AlF6 octahedra that share corners with two equivalent Na(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-51°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Na(1), and one Al(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Cs2NaAl3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.432
_cell_length_b   7.432
_cell_length_c   7.432
_cell_angle_alpha   57.470
_cell_angle_beta   57.470
_cell_angle_gamma   57.470
_symmetry_Int_Tables_number   1
_cell_volume   273.334
_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  0.623  0.623  0.623  1.0
  Cs  Cs1  1  0.377  0.377  0.377  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  Al  Al4  1  0.000  0.000  0.500  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.085  0.085  0.617  1.0
  F  F7  1  0.617  0.085  0.085  1.0
  F  F8  1  0.085  0.617  0.085  1.0
  F  F9  1  0.915  0.383  0.915  1.0
  F  F10  1  0.915  0.915  0.383  1.0
  F  F11  1  0.383  0.915  0.915  1.0
  F  F12  1  0.923  0.297  0.297  1.0
  F  F13  1  0.297  0.297  0.923  1.0
  F  F14  1  0.297  0.923  0.297  1.0
  F  F15  1  0.703  0.077  0.703  1.0
  F  F16  1  0.077  0.703  0.703  1.0
  F  F17  1  0.703  0.703  0.077  1.0
[/CIF]
.
The material described by Cs2NaAl3F12 crystallizes in the trigonal R-3m space group. Cs(1) is bonded in a 15-coordinate geometry to six equivalent F(2) and nine equivalent F(1) atoms. Na(1) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles are 51°. Al(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form AlF6 octahedra that share corners with two equivalent Na(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-51°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Na(1), and one Al(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Cs2NaAl3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.432
_cell_length_b   7.432
_cell_length_c   7.432
_cell_angle_alpha   57.470
_cell_angle_beta   57.470
_cell_angle_gamma   57.470
_symmetry_Int_Tables_number   1
_cell_volume   273.334
_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  0.623  0.623  0.623  1.0
  Cs  Cs1  1  0.377  0.377  0.377  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  Al  Al4  1  0.000  0.000  0.500  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.085  0.085  0.617  1.0
  F  F7  1  0.617  0.085  0.085  1.0
  F  F8  1  0.085  0.617  0.085  1.0
  F  F9  1  0.915  0.383  0.915  1.0
  F  F10  1  0.915  0.915  0.383  1.0
  F  F11  1  0.383  0.915  0.915  1.0
  F  F12  1  0.923  0.297  0.297  1.0
  F  F13  1  0.297  0.297  0.923  1.0
  F  F14  1  0.297  0.923  0.297  1.0
  F  F15  1  0.703  0.077  0.703  1.0
  F  F16  1  0.077  0.703  0.703  1.0
  F  F17  1  0.703  0.703  0.077  1.0
[/CIF]
.