The material structure described by Cs3H(SF6)2 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to two equivalent H(1), two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and four equivalent F(6) atoms. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. H(1) is bonded in a linear geometry to two equivalent Cs(1) and two equivalent F(6) atoms. S(1) is bonded in a square pyramidal geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are six inequivalent F sites. In the first F site, F(6) is bonded in a single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one H(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the third F site, F(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the fourth F site, F(3) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the sixth F site, F(5) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. is represented by the CIF file [CIF]
data_Cs3H(SF6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.652
_cell_length_b   10.210
_cell_length_c   10.802
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   733.580
_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  0.996  0.500  0.500  1.0
  Cs  Cs1  1  0.996  0.000  0.000  1.0
  Cs  Cs2  1  0.500  0.303  0.199  1.0
  Cs  Cs3  1  0.500  0.197  0.699  1.0
  Cs  Cs4  1  0.500  0.697  0.801  1.0
  Cs  Cs5  1  0.500  0.803  0.301  1.0
  H  H6  1  0.509  0.500  0.500  1.0
  H  H7  1  0.509  0.000  0.000  1.0
  S  S8  1  0.001  0.115  0.384  1.0
  S  S9  1  0.001  0.385  0.884  1.0
  S  S10  1  0.001  0.885  0.616  1.0
  S  S11  1  0.001  0.615  0.116  1.0
  F  F12  1  0.812  0.041  0.298  1.0
  F  F13  1  0.812  0.459  0.798  1.0
  F  F14  1  0.812  0.959  0.702  1.0
  F  F15  1  0.812  0.541  0.202  1.0
  F  F16  1  0.196  0.710  0.043  1.0
  F  F17  1  0.196  0.790  0.543  1.0
  F  F18  1  0.196  0.290  0.957  1.0
  F  F19  1  0.196  0.210  0.457  1.0
  F  F20  1  0.814  0.214  0.459  1.0
  F  F21  1  0.814  0.286  0.959  1.0
  F  F22  1  0.814  0.786  0.541  1.0
  F  F23  1  0.814  0.714  0.041  1.0
  F  F24  1  0.181  0.539  0.209  1.0
  F  F25  1  0.181  0.961  0.709  1.0
  F  F26  1  0.181  0.461  0.791  1.0
  F  F27  1  0.181  0.039  0.291  1.0
  F  F28  1  0.000  0.229  0.279  1.0
  F  F29  1  0.000  0.271  0.779  1.0
  F  F30  1  0.000  0.771  0.721  1.0
  F  F31  1  0.000  0.729  0.221  1.0
  F  F32  1  0.511  0.021  0.104  1.0
  F  F33  1  0.511  0.479  0.604  1.0
  F  F34  1  0.511  0.979  0.896  1.0
  F  F35  1  0.511  0.521  0.396  1.0
[/CIF]
.
The material structure described by Cs3H(SF6)2 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to two equivalent H(1), two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and four equivalent F(6) atoms. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. H(1) is bonded in a linear geometry to two equivalent Cs(1) and two equivalent F(6) atoms. S(1) is bonded in a square pyramidal geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are six inequivalent F sites. In the first F site, F(6) is bonded in a single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one H(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the third F site, F(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the fourth F site, F(3) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. In the sixth F site, F(5) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one S(1) atom. is represented by the CIF file [CIF]
data_Cs3H(SF6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.652
_cell_length_b   10.210
_cell_length_c   10.802
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   733.580
_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  0.996  0.500  0.500  1.0
  Cs  Cs1  1  0.996  0.000  0.000  1.0
  Cs  Cs2  1  0.500  0.303  0.199  1.0
  Cs  Cs3  1  0.500  0.197  0.699  1.0
  Cs  Cs4  1  0.500  0.697  0.801  1.0
  Cs  Cs5  1  0.500  0.803  0.301  1.0
  H  H6  1  0.509  0.500  0.500  1.0
  H  H7  1  0.509  0.000  0.000  1.0
  S  S8  1  0.001  0.115  0.384  1.0
  S  S9  1  0.001  0.385  0.884  1.0
  S  S10  1  0.001  0.885  0.616  1.0
  S  S11  1  0.001  0.615  0.116  1.0
  F  F12  1  0.812  0.041  0.298  1.0
  F  F13  1  0.812  0.459  0.798  1.0
  F  F14  1  0.812  0.959  0.702  1.0
  F  F15  1  0.812  0.541  0.202  1.0
  F  F16  1  0.196  0.710  0.043  1.0
  F  F17  1  0.196  0.790  0.543  1.0
  F  F18  1  0.196  0.290  0.957  1.0
  F  F19  1  0.196  0.210  0.457  1.0
  F  F20  1  0.814  0.214  0.459  1.0
  F  F21  1  0.814  0.286  0.959  1.0
  F  F22  1  0.814  0.786  0.541  1.0
  F  F23  1  0.814  0.714  0.041  1.0
  F  F24  1  0.181  0.539  0.209  1.0
  F  F25  1  0.181  0.961  0.709  1.0
  F  F26  1  0.181  0.461  0.791  1.0
  F  F27  1  0.181  0.039  0.291  1.0
  F  F28  1  0.000  0.229  0.279  1.0
  F  F29  1  0.000  0.271  0.779  1.0
  F  F30  1  0.000  0.771  0.721  1.0
  F  F31  1  0.000  0.729  0.221  1.0
  F  F32  1  0.511  0.021  0.104  1.0
  F  F33  1  0.511  0.479  0.604  1.0
  F  F34  1  0.511  0.979  0.896  1.0
  F  F35  1  0.511  0.521  0.396  1.0
[/CIF]
.