The structure described by Cs2Hg6S7 crystallizes in the tetragonal P4_2nm space group. Cs(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), and four equivalent S(3) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one S(2) and two equivalent S(1) atoms. In the second Hg site, Hg(2) is bonded to one S(1) and three equivalent S(3) atoms to form distorted corner-sharing HgS4 trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Hg(1), and two equivalent Hg(2) atoms. In the second S site, S(2) is bonded to two equivalent Cs(1) and two equivalent Hg(1) atoms to form distorted corner-sharing SCs2Hg2 tetrahedra. In the third S site, S(3) is bonded to two equivalent Cs(1) and three equivalent Hg(2) atoms to form distorted SCs2Hg3 square pyramids that share corners with six equivalent S(3)Cs2Hg3 square pyramids, corners with two equivalent S(2)Cs2Hg2 tetrahedra, and edges with three equivalent S(3)Cs2Hg3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Hg6S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.165
_cell_length_b   14.165
_cell_length_c   4.220
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   846.780
_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  0.170  0.830  0.716  1.0
  Cs  Cs1  1  0.670  0.670  0.216  1.0
  Cs  Cs2  1  0.330  0.330  0.216  1.0
  Cs  Cs3  1  0.830  0.170  0.716  1.0
  Hg  Hg4  1  0.902  0.902  0.319  1.0
  Hg  Hg5  1  0.402  0.598  0.819  1.0
  Hg  Hg6  1  0.598  0.402  0.819  1.0
  Hg  Hg7  1  0.098  0.098  0.319  1.0
  Hg  Hg8  1  0.153  0.572  0.224  1.0
  Hg  Hg9  1  0.847  0.428  0.224  1.0
  Hg  Hg10  1  0.928  0.653  0.724  1.0
  Hg  Hg11  1  0.072  0.347  0.724  1.0
  Hg  Hg12  1  0.428  0.847  0.224  1.0
  Hg  Hg13  1  0.347  0.072  0.724  1.0
  Hg  Hg14  1  0.653  0.928  0.724  1.0
  Hg  Hg15  1  0.572  0.153  0.224  1.0
  S  S16  1  0.817  0.817  0.712  1.0
  S  S17  1  0.317  0.683  0.212  1.0
  S  S18  1  0.683  0.317  0.212  1.0
  S  S19  1  0.183  0.183  0.712  1.0
  S  S20  1  0.500  0.500  0.498  1.0
  S  S21  1  0.000  0.000  0.998  1.0
  S  S22  1  0.023  0.692  0.223  1.0
  S  S23  1  0.977  0.308  0.223  1.0
  S  S24  1  0.808  0.523  0.723  1.0
  S  S25  1  0.192  0.477  0.723  1.0
  S  S26  1  0.308  0.977  0.223  1.0
  S  S27  1  0.477  0.192  0.723  1.0
  S  S28  1  0.692  0.023  0.223  1.0
  S  S29  1  0.523  0.808  0.723  1.0
[/CIF]
.
The structure described by Cs2Hg6S7 crystallizes in the tetragonal P4_2nm space group. Cs(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), and four equivalent S(3) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one S(2) and two equivalent S(1) atoms. In the second Hg site, Hg(2) is bonded to one S(1) and three equivalent S(3) atoms to form distorted corner-sharing HgS4 trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Hg(1), and two equivalent Hg(2) atoms. In the second S site, S(2) is bonded to two equivalent Cs(1) and two equivalent Hg(1) atoms to form distorted corner-sharing SCs2Hg2 tetrahedra. In the third S site, S(3) is bonded to two equivalent Cs(1) and three equivalent Hg(2) atoms to form distorted SCs2Hg3 square pyramids that share corners with six equivalent S(3)Cs2Hg3 square pyramids, corners with two equivalent S(2)Cs2Hg2 tetrahedra, and edges with three equivalent S(3)Cs2Hg3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Hg6S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.165
_cell_length_b   14.165
_cell_length_c   4.220
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   846.780
_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  0.170  0.830  0.716  1.0
  Cs  Cs1  1  0.670  0.670  0.216  1.0
  Cs  Cs2  1  0.330  0.330  0.216  1.0
  Cs  Cs3  1  0.830  0.170  0.716  1.0
  Hg  Hg4  1  0.902  0.902  0.319  1.0
  Hg  Hg5  1  0.402  0.598  0.819  1.0
  Hg  Hg6  1  0.598  0.402  0.819  1.0
  Hg  Hg7  1  0.098  0.098  0.319  1.0
  Hg  Hg8  1  0.153  0.572  0.224  1.0
  Hg  Hg9  1  0.847  0.428  0.224  1.0
  Hg  Hg10  1  0.928  0.653  0.724  1.0
  Hg  Hg11  1  0.072  0.347  0.724  1.0
  Hg  Hg12  1  0.428  0.847  0.224  1.0
  Hg  Hg13  1  0.347  0.072  0.724  1.0
  Hg  Hg14  1  0.653  0.928  0.724  1.0
  Hg  Hg15  1  0.572  0.153  0.224  1.0
  S  S16  1  0.817  0.817  0.712  1.0
  S  S17  1  0.317  0.683  0.212  1.0
  S  S18  1  0.683  0.317  0.212  1.0
  S  S19  1  0.183  0.183  0.712  1.0
  S  S20  1  0.500  0.500  0.498  1.0
  S  S21  1  0.000  0.000  0.998  1.0
  S  S22  1  0.023  0.692  0.223  1.0
  S  S23  1  0.977  0.308  0.223  1.0
  S  S24  1  0.808  0.523  0.723  1.0
  S  S25  1  0.192  0.477  0.723  1.0
  S  S26  1  0.308  0.977  0.223  1.0
  S  S27  1  0.477  0.192  0.723  1.0
  S  S28  1  0.692  0.023  0.223  1.0
  S  S29  1  0.523  0.808  0.723  1.0
[/CIF]
.