The structure described by Cs3TlF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Cs site, Cs(2) is bonded to four equivalent F(1) and four equivalent F(2) atoms to form distorted CsF8 hexagonal bipyramids that share corners with four equivalent Cs(2)F8 hexagonal bipyramids, edges with six equivalent Cs(2)F8 hexagonal bipyramids, and edges with four equivalent Tl(1)F6 octahedra. Tl(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TlF6 octahedra that share edges with eight equivalent Cs(2)F8 hexagonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Cs(2) and one Tl(1) atom. In the second F site, F(2) is bonded to one Cs(1), four equivalent Cs(2), and one Tl(1) atom to form a mixture of distorted edge and corner-sharing FCs5Tl octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF file [CIF]
data_Cs3TlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.860
_cell_length_b   6.860
_cell_length_c   7.088
_cell_angle_alpha   118.939
_cell_angle_beta   118.939
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.214
_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  0.500  0.500  0.000  1.0
  Cs  Cs1  1  0.750  0.250  0.500  1.0
  Cs  Cs2  1  0.250  0.750  0.500  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.000  0.689  0.000  1.0
  F  F5  1  0.779  0.779  0.558  1.0
  F  F6  1  0.689  0.000  0.000  1.0
  F  F7  1  0.221  0.221  0.442  1.0
  F  F8  1  0.000  0.311  0.000  1.0
  F  F9  1  0.311  0.000  0.000  1.0
[/CIF]
.
The structure described by Cs3TlF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Cs site, Cs(2) is bonded to four equivalent F(1) and four equivalent F(2) atoms to form distorted CsF8 hexagonal bipyramids that share corners with four equivalent Cs(2)F8 hexagonal bipyramids, edges with six equivalent Cs(2)F8 hexagonal bipyramids, and edges with four equivalent Tl(1)F6 octahedra. Tl(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TlF6 octahedra that share edges with eight equivalent Cs(2)F8 hexagonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Cs(2) and one Tl(1) atom. In the second F site, F(2) is bonded to one Cs(1), four equivalent Cs(2), and one Tl(1) atom to form a mixture of distorted edge and corner-sharing FCs5Tl octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF file [CIF]
data_Cs3TlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.860
_cell_length_b   6.860
_cell_length_c   7.088
_cell_angle_alpha   118.939
_cell_angle_beta   118.939
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.214
_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  0.500  0.500  0.000  1.0
  Cs  Cs1  1  0.750  0.250  0.500  1.0
  Cs  Cs2  1  0.250  0.750  0.500  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.000  0.689  0.000  1.0
  F  F5  1  0.779  0.779  0.558  1.0
  F  F6  1  0.689  0.000  0.000  1.0
  F  F7  1  0.221  0.221  0.442  1.0
  F  F8  1  0.000  0.311  0.000  1.0
  F  F9  1  0.311  0.000  0.000  1.0
[/CIF]
.