The material structure described by CsPF6 crystallizes in the trigonal R-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share edges with six equivalent Cs(1)F12 cuboctahedra and edges with six equivalent P(1)F6 octahedra. P(1) is bonded to six equivalent F(1) atoms to form PF6 octahedra that share edges with six equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CsPF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.622
_cell_length_b   5.794
_cell_length_c   5.622
_cell_angle_alpha   60.975
_cell_angle_beta   60.000
_cell_angle_gamma   60.975
_symmetry_Int_Tables_number   1
_cell_volume   131.379
_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  0.500  1.0
  P  P1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.071  0.194  0.071  1.0
  F  F3  1  0.071  0.194  0.663  1.0
  F  F4  1  0.663  0.194  0.071  1.0
  F  F5  1  0.337  0.806  0.929  1.0
  F  F6  1  0.929  0.806  0.337  1.0
  F  F7  1  0.929  0.806  0.929  1.0
[/CIF]
.
The material structure described by CsPF6 crystallizes in the trigonal R-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share edges with six equivalent Cs(1)F12 cuboctahedra and edges with six equivalent P(1)F6 octahedra. P(1) is bonded to six equivalent F(1) atoms to form PF6 octahedra that share edges with six equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CsPF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.622
_cell_length_b   5.794
_cell_length_c   5.622
_cell_angle_alpha   60.975
_cell_angle_beta   60.000
_cell_angle_gamma   60.975
_symmetry_Int_Tables_number   1
_cell_volume   131.379
_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  0.500  1.0
  P  P1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.071  0.194  0.071  1.0
  F  F3  1  0.071  0.194  0.663  1.0
  F  F4  1  0.663  0.194  0.071  1.0
  F  F5  1  0.337  0.806  0.929  1.0
  F  F6  1  0.929  0.806  0.337  1.0
  F  F7  1  0.929  0.806  0.929  1.0
[/CIF]
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