The material described by Cs3Fe2F9 crystallizes in the hexagonal P-62c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to six equivalent F(1) and six equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra and faces with six equivalent Fe(1)F6 octahedra. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to three equivalent F(1) and nine equivalent F(2) atoms. Fe(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted FeF6 octahedra that share faces with three equivalent Cs(1)F12 cuboctahedra and  a faceface with one Fe(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a single-bond geometry to one Cs(1), three equivalent Cs(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Cs3Fe2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.438
_cell_length_b   6.438
_cell_length_c   15.438
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   554.073
_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
  Cs  Cs0  1  0.333  0.667  0.250  1.0
  Cs  Cs1  1  0.667  0.333  0.750  1.0
  Cs  Cs2  1  0.333  0.667  0.565  1.0
  Cs  Cs3  1  0.333  0.667  0.935  1.0
  Cs  Cs4  1  0.667  0.333  0.065  1.0
  Cs  Cs5  1  0.667  0.333  0.435  1.0
  Fe  Fe6  1  1.000  0.000  0.155  1.0
  Fe  Fe7  1  1.000  0.000  0.345  1.0
  Fe  Fe8  1  1.000  1.000  0.655  1.0
  Fe  Fe9  1  0.000  0.000  0.845  1.0
  F  F10  1  0.265  0.136  0.250  1.0
  F  F11  1  0.871  0.735  0.250  1.0
  F  F12  1  0.864  0.129  0.250  1.0
  F  F13  1  0.129  0.864  0.750  1.0
  F  F14  1  0.136  0.265  0.750  1.0
  F  F15  1  0.735  0.871  0.750  1.0
  F  F16  1  0.300  0.138  0.598  1.0
  F  F17  1  0.839  0.700  0.598  1.0
  F  F18  1  0.862  0.161  0.598  1.0
  F  F19  1  0.300  0.138  0.902  1.0
  F  F20  1  0.839  0.700  0.902  1.0
  F  F21  1  0.862  0.161  0.902  1.0
  F  F22  1  0.161  0.862  0.098  1.0
  F  F23  1  0.138  0.300  0.098  1.0
  F  F24  1  0.700  0.839  0.098  1.0
  F  F25  1  0.161  0.862  0.402  1.0
  F  F26  1  0.138  0.300  0.402  1.0
  F  F27  1  0.700  0.839  0.402  1.0
[/CIF]
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The material described by Cs3Fe2F9 crystallizes in the hexagonal P-62c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to six equivalent F(1) and six equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra and faces with six equivalent Fe(1)F6 octahedra. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to three equivalent F(1) and nine equivalent F(2) atoms. Fe(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted FeF6 octahedra that share faces with three equivalent Cs(1)F12 cuboctahedra and  a faceface with one Fe(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a single-bond geometry to one Cs(1), three equivalent Cs(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Cs3Fe2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.438
_cell_length_b   6.438
_cell_length_c   15.438
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   554.073
_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
  Cs  Cs0  1  0.333  0.667  0.250  1.0
  Cs  Cs1  1  0.667  0.333  0.750  1.0
  Cs  Cs2  1  0.333  0.667  0.565  1.0
  Cs  Cs3  1  0.333  0.667  0.935  1.0
  Cs  Cs4  1  0.667  0.333  0.065  1.0
  Cs  Cs5  1  0.667  0.333  0.435  1.0
  Fe  Fe6  1  1.000  0.000  0.155  1.0
  Fe  Fe7  1  1.000  0.000  0.345  1.0
  Fe  Fe8  1  1.000  1.000  0.655  1.0
  Fe  Fe9  1  0.000  0.000  0.845  1.0
  F  F10  1  0.265  0.136  0.250  1.0
  F  F11  1  0.871  0.735  0.250  1.0
  F  F12  1  0.864  0.129  0.250  1.0
  F  F13  1  0.129  0.864  0.750  1.0
  F  F14  1  0.136  0.265  0.750  1.0
  F  F15  1  0.735  0.871  0.750  1.0
  F  F16  1  0.300  0.138  0.598  1.0
  F  F17  1  0.839  0.700  0.598  1.0
  F  F18  1  0.862  0.161  0.598  1.0
  F  F19  1  0.300  0.138  0.902  1.0
  F  F20  1  0.839  0.700  0.902  1.0
  F  F21  1  0.862  0.161  0.902  1.0
  F  F22  1  0.161  0.862  0.098  1.0
  F  F23  1  0.138  0.300  0.098  1.0
  F  F24  1  0.700  0.839  0.098  1.0
  F  F25  1  0.161  0.862  0.402  1.0
  F  F26  1  0.138  0.300  0.402  1.0
  F  F27  1  0.700  0.839  0.402  1.0
[/CIF]
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