The material structure described by Cs2ZrF6 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Zr(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, and faces with three equivalent Zr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 16°. Zr(1) is bonded to six equivalent F(1) atoms to form ZrF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra and faces with six equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Zr(1) atom. is represented by the CIF file [CIF]
data_Cs2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.388
_cell_length_b   6.388
_cell_length_c   4.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   175.314
_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  0.667  0.333  0.303  1.0
  Cs  Cs1  1  0.333  0.667  0.697  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.847  0.153  0.777  1.0
  F  F4  1  0.847  0.694  0.777  1.0
  F  F5  1  0.306  0.153  0.777  1.0
  F  F6  1  0.153  0.847  0.223  1.0
  F  F7  1  0.153  0.306  0.223  1.0
  F  F8  1  0.694  0.847  0.223  1.0
[/CIF]
.
The material structure described by Cs2ZrF6 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Zr(1)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, and faces with three equivalent Zr(1)F6 octahedra. The corner-sharing octahedral tilt angles are 16°. Zr(1) is bonded to six equivalent F(1) atoms to form ZrF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra and faces with six equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Zr(1) atom. is represented by the CIF file [CIF]
data_Cs2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.388
_cell_length_b   6.388
_cell_length_c   4.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   175.314
_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  0.667  0.333  0.303  1.0
  Cs  Cs1  1  0.333  0.667  0.697  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.847  0.153  0.777  1.0
  F  F4  1  0.847  0.694  0.777  1.0
  F  F5  1  0.306  0.153  0.777  1.0
  F  F6  1  0.153  0.847  0.223  1.0
  F  F7  1  0.153  0.306  0.223  1.0
  F  F8  1  0.694  0.847  0.223  1.0
[/CIF]
.