The material described by K2ThF6 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Th(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one K(2), two equivalent K(1), and one Th(1) atom to form FK3Th tetrahedra that share corners with four equivalent F(1)K3Th tetrahedra, corners with six equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(2)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra. In the second F site, F(2) is bonded to one K(1), two equivalent K(2), and one Th(1) atom to form FK3Th tetrahedra that share corners with four equivalent F(2)K3Th tetrahedra, corners with six equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(1)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra. In the third F site, F(3) is bonded to one K(1), one K(2), and two equivalent Th(1) atoms to form FK2Th2 tetrahedra that share corners with four equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(1)K3Th tetrahedra, corners with six equivalent F(2)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra. is represented by the CIF file [CIF]
data_K2ThF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.274
_cell_length_b   7.274
_cell_length_c   7.197
_cell_angle_alpha   81.106
_cell_angle_beta   81.106
_cell_angle_gamma   119.991
_symmetry_Int_Tables_number   1
_cell_volume   313.658
_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
  K  K0  1  0.913  0.087  0.750  1.0
  K  K1  1  0.240  0.760  0.750  1.0
  K  K2  1  0.087  0.913  0.250  1.0
  K  K3  1  0.760  0.240  0.250  1.0
  Th  Th4  1  0.584  0.416  0.750  1.0
  Th  Th5  1  0.416  0.584  0.250  1.0
  F  F6  1  0.900  0.752  0.633  1.0
  F  F7  1  0.618  0.161  0.631  1.0
  F  F8  1  0.100  0.248  0.367  1.0
  F  F9  1  0.478  0.332  0.107  1.0
  F  F10  1  0.668  0.522  0.393  1.0
  F  F11  1  0.332  0.478  0.607  1.0
  F  F12  1  0.161  0.618  0.131  1.0
  F  F13  1  0.522  0.668  0.893  1.0
  F  F14  1  0.382  0.839  0.369  1.0
  F  F15  1  0.752  0.900  0.133  1.0
  F  F16  1  0.248  0.100  0.867  1.0
  F  F17  1  0.839  0.382  0.869  1.0
[/CIF]
.
The material described by K2ThF6 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Th(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one K(2), two equivalent K(1), and one Th(1) atom to form FK3Th tetrahedra that share corners with four equivalent F(1)K3Th tetrahedra, corners with six equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(2)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra. In the second F site, F(2) is bonded to one K(1), two equivalent K(2), and one Th(1) atom to form FK3Th tetrahedra that share corners with four equivalent F(2)K3Th tetrahedra, corners with six equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(1)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra. In the third F site, F(3) is bonded to one K(1), one K(2), and two equivalent Th(1) atoms to form FK2Th2 tetrahedra that share corners with four equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(1)K3Th tetrahedra, corners with six equivalent F(2)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra. is represented by the CIF file [CIF]
data_K2ThF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.274
_cell_length_b   7.274
_cell_length_c   7.197
_cell_angle_alpha   81.106
_cell_angle_beta   81.106
_cell_angle_gamma   119.991
_symmetry_Int_Tables_number   1
_cell_volume   313.658
_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
  K  K0  1  0.913  0.087  0.750  1.0
  K  K1  1  0.240  0.760  0.750  1.0
  K  K2  1  0.087  0.913  0.250  1.0
  K  K3  1  0.760  0.240  0.250  1.0
  Th  Th4  1  0.584  0.416  0.750  1.0
  Th  Th5  1  0.416  0.584  0.250  1.0
  F  F6  1  0.900  0.752  0.633  1.0
  F  F7  1  0.618  0.161  0.631  1.0
  F  F8  1  0.100  0.248  0.367  1.0
  F  F9  1  0.478  0.332  0.107  1.0
  F  F10  1  0.668  0.522  0.393  1.0
  F  F11  1  0.332  0.478  0.607  1.0
  F  F12  1  0.161  0.618  0.131  1.0
  F  F13  1  0.522  0.668  0.893  1.0
  F  F14  1  0.382  0.839  0.369  1.0
  F  F15  1  0.752  0.900  0.133  1.0
  F  F16  1  0.248  0.100  0.867  1.0
  F  F17  1  0.839  0.382  0.869  1.0
[/CIF]
.