The material described by CsReOF6 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to one O(1), one F(2), one F(4), two equivalent F(1), two equivalent F(3), two equivalent F(5), and two equivalent F(6) atoms. Re(1) is bonded in a pentagonal bipyramidal geometry to one O(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. O(1) is bonded in a single-bond geometry to one Cs(1) and one Re(1) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Re(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Cs(1) and one Re(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Re(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1) and one Re(1) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Re(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Re(1) atom. is represented by the CIF card [CIF]
data_CsReOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.275
_cell_length_b   8.218
_cell_length_c   10.990
_cell_angle_alpha   87.349
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   656.374
_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  0.259  0.220  0.000  1.0
  Cs  Cs1  1  0.741  0.780  1.000  1.0
  Cs  Cs2  1  0.759  0.780  0.500  1.0
  Cs  Cs3  1  0.241  0.220  0.500  1.0
  Re  Re4  1  0.220  0.717  0.263  1.0
  Re  Re5  1  0.280  0.717  0.763  1.0
  Re  Re6  1  0.780  0.283  0.737  1.0
  Re  Re7  1  0.720  0.283  0.237  1.0
  O  O8  1  0.240  0.579  0.152  1.0
  O  O9  1  0.760  0.421  0.848  1.0
  O  O10  1  0.260  0.579  0.652  1.0
  O  O11  1  0.740  0.421  0.348  1.0
  F  F12  1  0.953  0.730  0.246  1.0
  F  F13  1  0.453  0.270  0.254  1.0
  F  F14  1  0.447  0.828  0.221  1.0
  F  F15  1  0.662  0.104  0.351  1.0
  F  F16  1  0.547  0.730  0.746  1.0
  F  F17  1  0.162  0.896  0.149  1.0
  F  F18  1  0.338  0.896  0.649  1.0
  F  F19  1  0.913  0.377  0.135  1.0
  F  F20  1  0.187  0.873  0.391  1.0
  F  F21  1  0.047  0.270  0.754  1.0
  F  F22  1  0.890  0.440  0.622  1.0
  F  F23  1  0.413  0.623  0.365  1.0
  F  F24  1  0.553  0.172  0.779  1.0
  F  F25  1  0.838  0.104  0.851  1.0
  F  F26  1  0.587  0.377  0.635  1.0
  F  F27  1  0.110  0.560  0.378  1.0
  F  F28  1  0.687  0.127  0.109  1.0
  F  F29  1  0.053  0.828  0.721  1.0
  F  F30  1  0.813  0.127  0.609  1.0
  F  F31  1  0.390  0.560  0.878  1.0
  F  F32  1  0.313  0.873  0.891  1.0
  F  F33  1  0.087  0.623  0.865  1.0
  F  F34  1  0.610  0.440  0.122  1.0
  F  F35  1  0.947  0.172  0.279  1.0
[/CIF]
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The material described by CsReOF6 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to one O(1), one F(2), one F(4), two equivalent F(1), two equivalent F(3), two equivalent F(5), and two equivalent F(6) atoms. Re(1) is bonded in a pentagonal bipyramidal geometry to one O(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. O(1) is bonded in a single-bond geometry to one Cs(1) and one Re(1) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Re(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Cs(1) and one Re(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Re(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Cs(1) and one Re(1) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Re(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Re(1) atom. is represented by the CIF card [CIF]
data_CsReOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.275
_cell_length_b   8.218
_cell_length_c   10.990
_cell_angle_alpha   87.349
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   656.374
_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  0.259  0.220  0.000  1.0
  Cs  Cs1  1  0.741  0.780  1.000  1.0
  Cs  Cs2  1  0.759  0.780  0.500  1.0
  Cs  Cs3  1  0.241  0.220  0.500  1.0
  Re  Re4  1  0.220  0.717  0.263  1.0
  Re  Re5  1  0.280  0.717  0.763  1.0
  Re  Re6  1  0.780  0.283  0.737  1.0
  Re  Re7  1  0.720  0.283  0.237  1.0
  O  O8  1  0.240  0.579  0.152  1.0
  O  O9  1  0.760  0.421  0.848  1.0
  O  O10  1  0.260  0.579  0.652  1.0
  O  O11  1  0.740  0.421  0.348  1.0
  F  F12  1  0.953  0.730  0.246  1.0
  F  F13  1  0.453  0.270  0.254  1.0
  F  F14  1  0.447  0.828  0.221  1.0
  F  F15  1  0.662  0.104  0.351  1.0
  F  F16  1  0.547  0.730  0.746  1.0
  F  F17  1  0.162  0.896  0.149  1.0
  F  F18  1  0.338  0.896  0.649  1.0
  F  F19  1  0.913  0.377  0.135  1.0
  F  F20  1  0.187  0.873  0.391  1.0
  F  F21  1  0.047  0.270  0.754  1.0
  F  F22  1  0.890  0.440  0.622  1.0
  F  F23  1  0.413  0.623  0.365  1.0
  F  F24  1  0.553  0.172  0.779  1.0
  F  F25  1  0.838  0.104  0.851  1.0
  F  F26  1  0.587  0.377  0.635  1.0
  F  F27  1  0.110  0.560  0.378  1.0
  F  F28  1  0.687  0.127  0.109  1.0
  F  F29  1  0.053  0.828  0.721  1.0
  F  F30  1  0.813  0.127  0.609  1.0
  F  F31  1  0.390  0.560  0.878  1.0
  F  F32  1  0.313  0.873  0.891  1.0
  F  F33  1  0.087  0.623  0.865  1.0
  F  F34  1  0.610  0.440  0.122  1.0
  F  F35  1  0.947  0.172  0.279  1.0
[/CIF]
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