The material described by CsFeAgF6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to one F(1), four equivalent F(3), and four equivalent F(4) atoms. Fe(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra and corners with four equivalent Ag(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 28-60°. Ag(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form AgF6 octahedra that share corners with two equivalent Ag(1)F6 octahedra and corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ag(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Ag(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Ag(1) atom. is represented by the CIF card [CIF]
data_CsFeAgF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.586
_cell_length_b   7.721
_cell_length_c   10.868
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   636.631
_cell_formula_units_Z   4
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  0.984  0.250  0.375  1.0
  Cs  Cs1  1  0.484  0.250  0.125  1.0
  Cs  Cs2  1  0.016  0.750  0.625  1.0
  Cs  Cs3  1  0.516  0.750  0.875  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  Ag  Ag8  1  0.796  0.250  0.743  1.0
  Ag  Ag9  1  0.296  0.250  0.757  1.0
  Ag  Ag10  1  0.204  0.750  0.257  1.0
  Ag  Ag11  1  0.704  0.750  0.243  1.0
  F  F12  1  0.552  0.250  0.824  1.0
  F  F13  1  0.052  0.250  0.676  1.0
  F  F14  1  0.448  0.750  0.176  1.0
  F  F15  1  0.948  0.750  0.324  1.0
  F  F16  1  0.942  0.250  0.017  1.0
  F  F17  1  0.442  0.250  0.483  1.0
  F  F18  1  0.058  0.750  0.983  1.0
  F  F19  1  0.558  0.750  0.517  1.0
  F  F20  1  0.630  0.007  0.345  1.0
  F  F21  1  0.130  0.493  0.155  1.0
  F  F22  1  0.370  0.507  0.655  1.0
  F  F23  1  0.870  0.993  0.845  1.0
  F  F24  1  0.370  0.993  0.655  1.0
  F  F25  1  0.870  0.507  0.845  1.0
  F  F26  1  0.630  0.493  0.345  1.0
  F  F27  1  0.130  0.007  0.155  1.0
  F  F28  1  0.719  0.051  0.586  1.0
  F  F29  1  0.219  0.449  0.914  1.0
  F  F30  1  0.281  0.551  0.414  1.0
  F  F31  1  0.781  0.949  0.086  1.0
  F  F32  1  0.281  0.949  0.414  1.0
  F  F33  1  0.781  0.551  0.086  1.0
  F  F34  1  0.719  0.449  0.586  1.0
  F  F35  1  0.219  0.051  0.914  1.0
[/CIF]
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The material described by CsFeAgF6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to one F(1), four equivalent F(3), and four equivalent F(4) atoms. Fe(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra and corners with four equivalent Ag(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 28-60°. Ag(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form AgF6 octahedra that share corners with two equivalent Ag(1)F6 octahedra and corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Ag(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Ag(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Ag(1) atom. is represented by the CIF card [CIF]
data_CsFeAgF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.586
_cell_length_b   7.721
_cell_length_c   10.868
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   636.631
_cell_formula_units_Z   4
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  0.984  0.250  0.375  1.0
  Cs  Cs1  1  0.484  0.250  0.125  1.0
  Cs  Cs2  1  0.016  0.750  0.625  1.0
  Cs  Cs3  1  0.516  0.750  0.875  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  Ag  Ag8  1  0.796  0.250  0.743  1.0
  Ag  Ag9  1  0.296  0.250  0.757  1.0
  Ag  Ag10  1  0.204  0.750  0.257  1.0
  Ag  Ag11  1  0.704  0.750  0.243  1.0
  F  F12  1  0.552  0.250  0.824  1.0
  F  F13  1  0.052  0.250  0.676  1.0
  F  F14  1  0.448  0.750  0.176  1.0
  F  F15  1  0.948  0.750  0.324  1.0
  F  F16  1  0.942  0.250  0.017  1.0
  F  F17  1  0.442  0.250  0.483  1.0
  F  F18  1  0.058  0.750  0.983  1.0
  F  F19  1  0.558  0.750  0.517  1.0
  F  F20  1  0.630  0.007  0.345  1.0
  F  F21  1  0.130  0.493  0.155  1.0
  F  F22  1  0.370  0.507  0.655  1.0
  F  F23  1  0.870  0.993  0.845  1.0
  F  F24  1  0.370  0.993  0.655  1.0
  F  F25  1  0.870  0.507  0.845  1.0
  F  F26  1  0.630  0.493  0.345  1.0
  F  F27  1  0.130  0.007  0.155  1.0
  F  F28  1  0.719  0.051  0.586  1.0
  F  F29  1  0.219  0.449  0.914  1.0
  F  F30  1  0.281  0.551  0.414  1.0
  F  F31  1  0.781  0.949  0.086  1.0
  F  F32  1  0.281  0.949  0.414  1.0
  F  F33  1  0.781  0.551  0.086  1.0
  F  F34  1  0.719  0.449  0.586  1.0
  F  F35  1  0.219  0.051  0.914  1.0
[/CIF]
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