The crystal structure described by Hg12S8Br5Cl2Br crystallizes in the monoclinic C2/m space group. The structure consists of two hydrogen bromide atoms inside a Hg12S8Br5Cl2 framework. In the Hg12S8Br5Cl2 framework, there are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted see-saw-like geometry to one S(1), one S(2), one Br(3), and one Cl(1) atom. In the second Hg site, Hg(2) is bonded in a 3-coordinate geometry to two equivalent S(1), one Br(1), and one Br(3) atom. In the third Hg site, Hg(3) is bonded in a distorted T-shaped geometry to two equivalent S(2), one Br(1), and one Cl(1) atom. In the fourth Hg site, Hg(4) is bonded in a distorted linear geometry to one S(1), one S(2), one Br(4), and two equivalent Br(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Hg(1), one Hg(2), and one Hg(4) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(3), and one Hg(4) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to one Hg(2), one Hg(3), and four equivalent Hg(4) atoms. In the second Br site, Br(3) is bonded in a 3-coordinate geometry to one Hg(2) and two equivalent Hg(1) atoms. In the third Br site, Br(4) is bonded in a distorted square co-planar geometry to four equivalent Hg(4) atoms. Cl(1) is bonded in a trigonal planar geometry to one Hg(3) and two equivalent Hg(1) atoms. is represented by the CIF card [CIF]
data_Hg6S4Br3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.469
_cell_length_b   10.469
_cell_length_c   10.594
_cell_angle_alpha   66.203
_cell_angle_beta   66.203
_cell_angle_gamma   53.745
_symmetry_Int_Tables_number   1
_cell_volume   835.085
_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
  Hg  Hg0  1  0.157  0.694  0.795  1.0
  Hg  Hg1  1  0.306  0.843  0.205  1.0
  Hg  Hg2  1  0.843  0.306  0.205  1.0
  Hg  Hg3  1  0.694  0.157  0.795  1.0
  Hg  Hg4  1  0.426  0.426  0.225  1.0
  Hg  Hg5  1  0.574  0.574  0.775  1.0
  Hg  Hg6  1  0.283  0.283  0.788  1.0
  Hg  Hg7  1  0.717  0.717  0.212  1.0
  Hg  Hg8  1  0.368  0.894  0.495  1.0
  Hg  Hg9  1  0.106  0.632  0.505  1.0
  Hg  Hg10  1  0.632  0.106  0.505  1.0
  Hg  Hg11  1  0.894  0.368  0.495  1.0
  S  S12  1  0.176  0.691  0.247  1.0
  S  S13  1  0.691  0.176  0.247  1.0
  S  S14  1  0.824  0.309  0.753  1.0
  S  S15  1  0.952  0.440  0.238  1.0
  S  S16  1  0.560  0.048  0.762  1.0
  S  S17  1  0.048  0.560  0.762  1.0
  S  S18  1  0.440  0.952  0.238  1.0
  S  S19  1  0.309  0.824  0.753  1.0
  Br  Br20  1  0.251  0.251  0.502  1.0
  Br  Br21  1  0.749  0.749  0.498  1.0
  Br  Br22  1  0.500  0.500  0.500  1.0
  Br  Br23  1  0.619  0.619  0.010  1.0
  Br  Br24  1  0.381  0.381  0.990  1.0
  Br  Br25  1  0.000  0.000  0.500  1.0
  Cl  Cl26  1  0.125  0.125  0.013  1.0
  Cl  Cl27  1  0.875  0.875  0.987  1.0
[/CIF]
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The crystal structure described by Hg12S8Br5Cl2Br crystallizes in the monoclinic C2/m space group. The structure consists of two hydrogen bromide atoms inside a Hg12S8Br5Cl2 framework. In the Hg12S8Br5Cl2 framework, there are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted see-saw-like geometry to one S(1), one S(2), one Br(3), and one Cl(1) atom. In the second Hg site, Hg(2) is bonded in a 3-coordinate geometry to two equivalent S(1), one Br(1), and one Br(3) atom. In the third Hg site, Hg(3) is bonded in a distorted T-shaped geometry to two equivalent S(2), one Br(1), and one Cl(1) atom. In the fourth Hg site, Hg(4) is bonded in a distorted linear geometry to one S(1), one S(2), one Br(4), and two equivalent Br(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Hg(1), one Hg(2), and one Hg(4) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(3), and one Hg(4) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to one Hg(2), one Hg(3), and four equivalent Hg(4) atoms. In the second Br site, Br(3) is bonded in a 3-coordinate geometry to one Hg(2) and two equivalent Hg(1) atoms. In the third Br site, Br(4) is bonded in a distorted square co-planar geometry to four equivalent Hg(4) atoms. Cl(1) is bonded in a trigonal planar geometry to one Hg(3) and two equivalent Hg(1) atoms. is represented by the CIF card [CIF]
data_Hg6S4Br3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.469
_cell_length_b   10.469
_cell_length_c   10.594
_cell_angle_alpha   66.203
_cell_angle_beta   66.203
_cell_angle_gamma   53.745
_symmetry_Int_Tables_number   1
_cell_volume   835.085
_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
  Hg  Hg0  1  0.157  0.694  0.795  1.0
  Hg  Hg1  1  0.306  0.843  0.205  1.0
  Hg  Hg2  1  0.843  0.306  0.205  1.0
  Hg  Hg3  1  0.694  0.157  0.795  1.0
  Hg  Hg4  1  0.426  0.426  0.225  1.0
  Hg  Hg5  1  0.574  0.574  0.775  1.0
  Hg  Hg6  1  0.283  0.283  0.788  1.0
  Hg  Hg7  1  0.717  0.717  0.212  1.0
  Hg  Hg8  1  0.368  0.894  0.495  1.0
  Hg  Hg9  1  0.106  0.632  0.505  1.0
  Hg  Hg10  1  0.632  0.106  0.505  1.0
  Hg  Hg11  1  0.894  0.368  0.495  1.0
  S  S12  1  0.176  0.691  0.247  1.0
  S  S13  1  0.691  0.176  0.247  1.0
  S  S14  1  0.824  0.309  0.753  1.0
  S  S15  1  0.952  0.440  0.238  1.0
  S  S16  1  0.560  0.048  0.762  1.0
  S  S17  1  0.048  0.560  0.762  1.0
  S  S18  1  0.440  0.952  0.238  1.0
  S  S19  1  0.309  0.824  0.753  1.0
  Br  Br20  1  0.251  0.251  0.502  1.0
  Br  Br21  1  0.749  0.749  0.498  1.0
  Br  Br22  1  0.500  0.500  0.500  1.0
  Br  Br23  1  0.619  0.619  0.010  1.0
  Br  Br24  1  0.381  0.381  0.990  1.0
  Br  Br25  1  0.000  0.000  0.500  1.0
  Cl  Cl26  1  0.125  0.125  0.013  1.0
  Cl  Cl27  1  0.875  0.875  0.987  1.0
[/CIF]
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