The compound described by Hg3(SBr)2 crystallizes in the monoclinic C2/m space group. There are five inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), one Br(1), and one Br(3) atom. In the second Hg site, Hg(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent Br(2) atoms. In the third Hg site, Hg(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(2), one Br(1), and one Br(3) atom. In the fourth Hg site, Hg(4) is bonded in a 3-coordinate geometry to two equivalent S(1), one Br(3), and one Br(4) atom. In the fifth Hg site, Hg(5) is bonded in a distorted linear geometry to two equivalent S(2), two equivalent Br(2), and two equivalent Br(4) 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 T-shaped geometry to one Hg(1), one Hg(3), and one Hg(5) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one Hg(3) and two equivalent Hg(1) atoms. In the second Br site, Br(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Hg(2) and two equivalent Hg(5) atoms. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Hg(3), one Hg(4), and two equivalent Hg(1) atoms. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Hg(4) and two equivalent Hg(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg3(SBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.420
_cell_length_b   9.562
_cell_length_c   10.058
_cell_angle_alpha   90.380
_cell_angle_beta   117.924
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   800.542
_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  0.350  0.204  0.246  1.0
  Hg  Hg1  1  0.897  0.204  0.246  1.0
  Hg  Hg2  1  0.237  0.500  0.000  1.0
  Hg  Hg3  1  0.650  0.796  0.754  1.0
  Hg  Hg4  1  0.766  0.217  0.532  1.0
  Hg  Hg5  1  0.478  0.231  0.956  1.0
  Hg  Hg6  1  0.763  0.500  0.000  1.0
  Hg  Hg7  1  0.234  0.783  0.468  1.0
  Hg  Hg8  1  0.522  0.769  0.044  1.0
  Hg  Hg9  1  0.103  0.796  0.754  1.0
  Hg  Hg10  1  0.500  0.500  0.500  1.0
  Hg  Hg11  1  0.000  0.500  0.500  1.0
  S  S12  1  0.235  0.250  0.979  1.0
  S  S13  1  0.011  0.248  0.516  1.0
  S  S14  1  0.505  0.248  0.516  1.0
  S  S15  1  0.495  0.752  0.484  1.0
  S  S16  1  0.765  0.750  0.021  1.0
  S  S17  1  0.256  0.750  0.021  1.0
  S  S18  1  0.989  0.752  0.484  1.0
  S  S19  1  0.744  0.250  0.979  1.0
  Br  Br20  1  0.120  0.005  0.240  1.0
  Br  Br21  1  0.126  0.479  0.251  1.0
  Br  Br22  1  0.880  0.995  0.760  1.0
  Br  Br23  1  0.377  0.983  0.754  1.0
  Br  Br24  1  0.626  0.495  0.252  1.0
  Br  Br25  1  0.374  0.505  0.748  1.0
  Br  Br26  1  0.874  0.521  0.749  1.0
  Br  Br27  1  0.623  0.017  0.246  1.0
[/CIF]
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The compound described by Hg3(SBr)2 crystallizes in the monoclinic C2/m space group. There are five inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), one Br(1), and one Br(3) atom. In the second Hg site, Hg(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent Br(2) atoms. In the third Hg site, Hg(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(2), one Br(1), and one Br(3) atom. In the fourth Hg site, Hg(4) is bonded in a 3-coordinate geometry to two equivalent S(1), one Br(3), and one Br(4) atom. In the fifth Hg site, Hg(5) is bonded in a distorted linear geometry to two equivalent S(2), two equivalent Br(2), and two equivalent Br(4) 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 T-shaped geometry to one Hg(1), one Hg(3), and one Hg(5) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one Hg(3) and two equivalent Hg(1) atoms. In the second Br site, Br(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Hg(2) and two equivalent Hg(5) atoms. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Hg(3), one Hg(4), and two equivalent Hg(1) atoms. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Hg(4) and two equivalent Hg(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg3(SBr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.420
_cell_length_b   9.562
_cell_length_c   10.058
_cell_angle_alpha   90.380
_cell_angle_beta   117.924
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   800.542
_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  0.350  0.204  0.246  1.0
  Hg  Hg1  1  0.897  0.204  0.246  1.0
  Hg  Hg2  1  0.237  0.500  0.000  1.0
  Hg  Hg3  1  0.650  0.796  0.754  1.0
  Hg  Hg4  1  0.766  0.217  0.532  1.0
  Hg  Hg5  1  0.478  0.231  0.956  1.0
  Hg  Hg6  1  0.763  0.500  0.000  1.0
  Hg  Hg7  1  0.234  0.783  0.468  1.0
  Hg  Hg8  1  0.522  0.769  0.044  1.0
  Hg  Hg9  1  0.103  0.796  0.754  1.0
  Hg  Hg10  1  0.500  0.500  0.500  1.0
  Hg  Hg11  1  0.000  0.500  0.500  1.0
  S  S12  1  0.235  0.250  0.979  1.0
  S  S13  1  0.011  0.248  0.516  1.0
  S  S14  1  0.505  0.248  0.516  1.0
  S  S15  1  0.495  0.752  0.484  1.0
  S  S16  1  0.765  0.750  0.021  1.0
  S  S17  1  0.256  0.750  0.021  1.0
  S  S18  1  0.989  0.752  0.484  1.0
  S  S19  1  0.744  0.250  0.979  1.0
  Br  Br20  1  0.120  0.005  0.240  1.0
  Br  Br21  1  0.126  0.479  0.251  1.0
  Br  Br22  1  0.880  0.995  0.760  1.0
  Br  Br23  1  0.377  0.983  0.754  1.0
  Br  Br24  1  0.626  0.495  0.252  1.0
  Br  Br25  1  0.374  0.505  0.748  1.0
  Br  Br26  1  0.874  0.521  0.749  1.0
  Br  Br27  1  0.623  0.017  0.246  1.0
[/CIF]
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