The crystal structure described by Cs5Tc6S8Br7 crystallizes in the trigonal R-3c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), one Br(2), and four equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent Br(1) atoms. Tc(1) is bonded to one S(2), three equivalent S(1), and one Br(1) atom to form edge-sharing TcS4Br square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), and three equivalent Tc(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1) and three equivalent Tc(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one Tc(1) atom. In the second Br site, Br(2) is bonded in a trigonal planar geometry to three equivalent Cs(1) atoms. is represented by the CIF card [CIF]
data_Cs5Tc6S8Br7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.820
_cell_length_b   19.820
_cell_length_c   19.820
_cell_angle_alpha   30.122
_cell_angle_beta   30.122
_cell_angle_gamma   30.122
_symmetry_Int_Tables_number   1
_cell_volume   1737.114
_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  0.250  0.918  0.582  1.0
  Cs  Cs1  1  0.582  0.250  0.918  1.0
  Cs  Cs2  1  0.918  0.582  0.250  1.0
  Cs  Cs3  1  0.082  0.418  0.750  1.0
  Cs  Cs4  1  0.750  0.082  0.418  1.0
  Cs  Cs5  1  0.418  0.750  0.082  1.0
  Cs  Cs6  1  0.670  0.670  0.670  1.0
  Cs  Cs7  1  0.170  0.170  0.170  1.0
  Cs  Cs8  1  0.330  0.330  0.330  1.0
  Cs  Cs9  1  0.830  0.830  0.830  1.0
  Tc  Tc10  1  0.135  0.844  0.964  1.0
  Tc  Tc11  1  0.964  0.135  0.844  1.0
  Tc  Tc12  1  0.844  0.964  0.135  1.0
  Tc  Tc13  1  0.464  0.344  0.635  1.0
  Tc  Tc14  1  0.635  0.464  0.344  1.0
  Tc  Tc15  1  0.344  0.635  0.464  1.0
  Tc  Tc16  1  0.865  0.156  0.036  1.0
  Tc  Tc17  1  0.036  0.865  0.156  1.0
  Tc  Tc18  1  0.156  0.036  0.865  1.0
  Tc  Tc19  1  0.536  0.656  0.365  1.0
  Tc  Tc20  1  0.365  0.536  0.656  1.0
  Tc  Tc21  1  0.656  0.365  0.536  1.0
  S  S22  1  0.299  0.766  0.987  1.0
  S  S23  1  0.987  0.299  0.766  1.0
  S  S24  1  0.766  0.987  0.299  1.0
  S  S25  1  0.487  0.266  0.799  1.0
  S  S26  1  0.799  0.487  0.266  1.0
  S  S27  1  0.266  0.799  0.487  1.0
  S  S28  1  0.701  0.234  0.013  1.0
  S  S29  1  0.013  0.701  0.234  1.0
  S  S30  1  0.234  0.013  0.701  1.0
  S  S31  1  0.513  0.734  0.201  1.0
  S  S32  1  0.201  0.513  0.734  1.0
  S  S33  1  0.734  0.201  0.513  1.0
  S  S34  1  0.948  0.948  0.948  1.0
  S  S35  1  0.448  0.448  0.448  1.0
  S  S36  1  0.052  0.052  0.052  1.0
  S  S37  1  0.552  0.552  0.552  1.0
  Br  Br38  1  0.333  0.626  0.909  1.0
  Br  Br39  1  0.909  0.333  0.626  1.0
  Br  Br40  1  0.626  0.909  0.333  1.0
  Br  Br41  1  0.409  0.126  0.833  1.0
  Br  Br42  1  0.833  0.409  0.126  1.0
  Br  Br43  1  0.126  0.833  0.409  1.0
  Br  Br44  1  0.667  0.374  0.091  1.0
  Br  Br45  1  0.091  0.667  0.374  1.0
  Br  Br46  1  0.374  0.091  0.667  1.0
  Br  Br47  1  0.591  0.874  0.167  1.0
  Br  Br48  1  0.167  0.591  0.874  1.0
  Br  Br49  1  0.874  0.167  0.591  1.0
  Br  Br50  1  0.250  0.250  0.250  1.0
  Br  Br51  1  0.750  0.750  0.750  1.0
[/CIF]
.
The crystal structure described by Cs5Tc6S8Br7 crystallizes in the trigonal R-3c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), one Br(2), and four equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent Br(1) atoms. Tc(1) is bonded to one S(2), three equivalent S(1), and one Br(1) atom to form edge-sharing TcS4Br square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), and three equivalent Tc(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1) and three equivalent Tc(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one Tc(1) atom. In the second Br site, Br(2) is bonded in a trigonal planar geometry to three equivalent Cs(1) atoms. is represented by the CIF card [CIF]
data_Cs5Tc6S8Br7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.820
_cell_length_b   19.820
_cell_length_c   19.820
_cell_angle_alpha   30.122
_cell_angle_beta   30.122
_cell_angle_gamma   30.122
_symmetry_Int_Tables_number   1
_cell_volume   1737.114
_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  0.250  0.918  0.582  1.0
  Cs  Cs1  1  0.582  0.250  0.918  1.0
  Cs  Cs2  1  0.918  0.582  0.250  1.0
  Cs  Cs3  1  0.082  0.418  0.750  1.0
  Cs  Cs4  1  0.750  0.082  0.418  1.0
  Cs  Cs5  1  0.418  0.750  0.082  1.0
  Cs  Cs6  1  0.670  0.670  0.670  1.0
  Cs  Cs7  1  0.170  0.170  0.170  1.0
  Cs  Cs8  1  0.330  0.330  0.330  1.0
  Cs  Cs9  1  0.830  0.830  0.830  1.0
  Tc  Tc10  1  0.135  0.844  0.964  1.0
  Tc  Tc11  1  0.964  0.135  0.844  1.0
  Tc  Tc12  1  0.844  0.964  0.135  1.0
  Tc  Tc13  1  0.464  0.344  0.635  1.0
  Tc  Tc14  1  0.635  0.464  0.344  1.0
  Tc  Tc15  1  0.344  0.635  0.464  1.0
  Tc  Tc16  1  0.865  0.156  0.036  1.0
  Tc  Tc17  1  0.036  0.865  0.156  1.0
  Tc  Tc18  1  0.156  0.036  0.865  1.0
  Tc  Tc19  1  0.536  0.656  0.365  1.0
  Tc  Tc20  1  0.365  0.536  0.656  1.0
  Tc  Tc21  1  0.656  0.365  0.536  1.0
  S  S22  1  0.299  0.766  0.987  1.0
  S  S23  1  0.987  0.299  0.766  1.0
  S  S24  1  0.766  0.987  0.299  1.0
  S  S25  1  0.487  0.266  0.799  1.0
  S  S26  1  0.799  0.487  0.266  1.0
  S  S27  1  0.266  0.799  0.487  1.0
  S  S28  1  0.701  0.234  0.013  1.0
  S  S29  1  0.013  0.701  0.234  1.0
  S  S30  1  0.234  0.013  0.701  1.0
  S  S31  1  0.513  0.734  0.201  1.0
  S  S32  1  0.201  0.513  0.734  1.0
  S  S33  1  0.734  0.201  0.513  1.0
  S  S34  1  0.948  0.948  0.948  1.0
  S  S35  1  0.448  0.448  0.448  1.0
  S  S36  1  0.052  0.052  0.052  1.0
  S  S37  1  0.552  0.552  0.552  1.0
  Br  Br38  1  0.333  0.626  0.909  1.0
  Br  Br39  1  0.909  0.333  0.626  1.0
  Br  Br40  1  0.626  0.909  0.333  1.0
  Br  Br41  1  0.409  0.126  0.833  1.0
  Br  Br42  1  0.833  0.409  0.126  1.0
  Br  Br43  1  0.126  0.833  0.409  1.0
  Br  Br44  1  0.667  0.374  0.091  1.0
  Br  Br45  1  0.091  0.667  0.374  1.0
  Br  Br46  1  0.374  0.091  0.667  1.0
  Br  Br47  1  0.591  0.874  0.167  1.0
  Br  Br48  1  0.167  0.591  0.874  1.0
  Br  Br49  1  0.874  0.167  0.591  1.0
  Br  Br50  1  0.250  0.250  0.250  1.0
  Br  Br51  1  0.750  0.750  0.750  1.0
[/CIF]
.