The compound described by Hg12S8Br7Br crystallizes in the monoclinic C2/m space group. The structure consists of two hydrogen bromide atoms inside a Hg12S8Br7 framework. In the Hg12S8Br7 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(2), and one Br(5) atom. In the second Hg site, Hg(2) is bonded in a 2-coordinate geometry to one S(1), one S(2), one Br(4), and two equivalent Br(1) atoms. 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 Br(5) atom. In the fourth Hg site, Hg(4) is bonded in a 3-coordinate geometry to two equivalent S(1), one Br(1), and one Br(2) atom. 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 T-shaped geometry to one Hg(1), one Hg(2), and one Hg(3) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to one Hg(3), one Hg(4), and four equivalent Hg(2) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Hg(4) and two equivalent Hg(1) atoms. In the third Br site, Br(4) is bonded in a square co-planar geometry to four equivalent Hg(2) atoms. In the fourth Br site, Br(5) is bonded in a trigonal non-coplanar geometry to one Hg(3) and two equivalent Hg(1) atoms. is represented by the CIF card [CIF]
data_Hg3(SBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.317
_cell_length_b   10.317
_cell_length_c   10.479
_cell_angle_alpha   67.120
_cell_angle_beta   67.120
_cell_angle_gamma   54.135
_symmetry_Int_Tables_number   1
_cell_volume   813.279
_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
  Hg  Hg0  1  0.340  0.804  0.709  1.0
  Hg  Hg1  1  0.196  0.660  0.291  1.0
  Hg  Hg2  1  0.660  0.196  0.291  1.0
  Hg  Hg3  1  0.804  0.340  0.709  1.0
  Hg  Hg4  1  0.396  0.867  0.996  1.0
  Hg  Hg5  1  0.133  0.604  0.004  1.0
  Hg  Hg6  1  0.604  0.133  0.004  1.0
  Hg  Hg7  1  0.867  0.396  0.996  1.0
  Hg  Hg8  1  0.785  0.785  0.283  1.0
  Hg  Hg9  1  0.215  0.215  0.717  1.0
  Hg  Hg10  1  0.925  0.925  0.729  1.0
  Hg  Hg11  1  0.075  0.075  0.271  1.0
  S  S12  1  0.326  0.812  0.252  1.0
  S  S13  1  0.188  0.674  0.748  1.0
  S  S14  1  0.674  0.188  0.748  1.0
  S  S15  1  0.812  0.326  0.252  1.0
  S  S16  1  0.452  0.939  0.740  1.0
  S  S17  1  0.061  0.548  0.260  1.0
  S  S18  1  0.548  0.061  0.260  1.0
  S  S19  1  0.939  0.452  0.740  1.0
  Br  Br20  1  0.249  0.249  0.997  1.0
  Br  Br21  1  0.751  0.751  0.003  1.0
  Br  Br22  1  0.882  0.882  0.485  1.0
  Br  Br23  1  0.118  0.118  0.515  1.0
  Br  Br24  1  0.000  0.000  0.000  1.0
  Br  Br25  1  0.500  0.500  0.000  1.0
  Br  Br26  1  0.620  0.620  0.503  1.0
  Br  Br27  1  0.380  0.380  0.497  1.0
[/CIF]
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The compound described by Hg12S8Br7Br crystallizes in the monoclinic C2/m space group. The structure consists of two hydrogen bromide atoms inside a Hg12S8Br7 framework. In the Hg12S8Br7 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(2), and one Br(5) atom. In the second Hg site, Hg(2) is bonded in a 2-coordinate geometry to one S(1), one S(2), one Br(4), and two equivalent Br(1) atoms. 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 Br(5) atom. In the fourth Hg site, Hg(4) is bonded in a 3-coordinate geometry to two equivalent S(1), one Br(1), and one Br(2) atom. 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 T-shaped geometry to one Hg(1), one Hg(2), and one Hg(3) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to one Hg(3), one Hg(4), and four equivalent Hg(2) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Hg(4) and two equivalent Hg(1) atoms. In the third Br site, Br(4) is bonded in a square co-planar geometry to four equivalent Hg(2) atoms. In the fourth Br site, Br(5) is bonded in a trigonal non-coplanar geometry to one Hg(3) and two equivalent Hg(1) atoms. is represented by the CIF card [CIF]
data_Hg3(SBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.317
_cell_length_b   10.317
_cell_length_c   10.479
_cell_angle_alpha   67.120
_cell_angle_beta   67.120
_cell_angle_gamma   54.135
_symmetry_Int_Tables_number   1
_cell_volume   813.279
_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
  Hg  Hg0  1  0.340  0.804  0.709  1.0
  Hg  Hg1  1  0.196  0.660  0.291  1.0
  Hg  Hg2  1  0.660  0.196  0.291  1.0
  Hg  Hg3  1  0.804  0.340  0.709  1.0
  Hg  Hg4  1  0.396  0.867  0.996  1.0
  Hg  Hg5  1  0.133  0.604  0.004  1.0
  Hg  Hg6  1  0.604  0.133  0.004  1.0
  Hg  Hg7  1  0.867  0.396  0.996  1.0
  Hg  Hg8  1  0.785  0.785  0.283  1.0
  Hg  Hg9  1  0.215  0.215  0.717  1.0
  Hg  Hg10  1  0.925  0.925  0.729  1.0
  Hg  Hg11  1  0.075  0.075  0.271  1.0
  S  S12  1  0.326  0.812  0.252  1.0
  S  S13  1  0.188  0.674  0.748  1.0
  S  S14  1  0.674  0.188  0.748  1.0
  S  S15  1  0.812  0.326  0.252  1.0
  S  S16  1  0.452  0.939  0.740  1.0
  S  S17  1  0.061  0.548  0.260  1.0
  S  S18  1  0.548  0.061  0.260  1.0
  S  S19  1  0.939  0.452  0.740  1.0
  Br  Br20  1  0.249  0.249  0.997  1.0
  Br  Br21  1  0.751  0.751  0.003  1.0
  Br  Br22  1  0.882  0.882  0.485  1.0
  Br  Br23  1  0.118  0.118  0.515  1.0
  Br  Br24  1  0.000  0.000  0.000  1.0
  Br  Br25  1  0.500  0.500  0.000  1.0
  Br  Br26  1  0.620  0.620  0.503  1.0
  Br  Br27  1  0.380  0.380  0.497  1.0
[/CIF]
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