The compound described by CuHgSBr crystallizes in the orthorhombic Pmma space group. Cu(1) is bonded to two equivalent S(1), one Br(1), and one Br(2) atom to form a mixture of edge and corner-sharing CuS2Br2 trigonal pyramids. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent Br(2) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded to two equivalent Cu(1), one Hg(1), and one Hg(2) atom to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Cu(1) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Hg(1) atoms. is represented by the CIF card [CIF]
data_CuHgSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.110
_cell_length_b   9.579
_cell_length_c   10.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.774
_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
  Cu  Cu0  1  0.000  0.207  0.076  1.0
  Cu  Cu1  1  0.000  0.207  0.424  1.0
  Cu  Cu2  1  0.000  0.793  0.576  1.0
  Cu  Cu3  1  0.000  0.793  0.924  1.0
  Hg  Hg4  1  0.500  0.780  0.250  1.0
  Hg  Hg5  1  0.500  0.220  0.750  1.0
  Hg  Hg6  1  0.500  0.500  0.500  1.0
  Hg  Hg7  1  0.500  0.500  0.000  1.0
  S  S8  1  0.500  0.245  0.991  1.0
  S  S9  1  0.500  0.245  0.509  1.0
  S  S10  1  0.500  0.755  0.009  1.0
  S  S11  1  0.500  0.755  0.491  1.0
  Br  Br12  1  0.000  0.550  0.750  1.0
  Br  Br13  1  0.000  0.450  0.250  1.0
  Br  Br14  1  0.000  0.972  0.750  1.0
  Br  Br15  1  0.000  0.028  0.250  1.0
[/CIF]
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The compound described by CuHgSBr crystallizes in the orthorhombic Pmma space group. Cu(1) is bonded to two equivalent S(1), one Br(1), and one Br(2) atom to form a mixture of edge and corner-sharing CuS2Br2 trigonal pyramids. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent Br(2) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded to two equivalent Cu(1), one Hg(1), and one Hg(2) atom to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Cu(1) atoms. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Hg(1) atoms. is represented by the CIF card [CIF]
data_CuHgSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.110
_cell_length_b   9.579
_cell_length_c   10.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.774
_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
  Cu  Cu0  1  0.000  0.207  0.076  1.0
  Cu  Cu1  1  0.000  0.207  0.424  1.0
  Cu  Cu2  1  0.000  0.793  0.576  1.0
  Cu  Cu3  1  0.000  0.793  0.924  1.0
  Hg  Hg4  1  0.500  0.780  0.250  1.0
  Hg  Hg5  1  0.500  0.220  0.750  1.0
  Hg  Hg6  1  0.500  0.500  0.500  1.0
  Hg  Hg7  1  0.500  0.500  0.000  1.0
  S  S8  1  0.500  0.245  0.991  1.0
  S  S9  1  0.500  0.245  0.509  1.0
  S  S10  1  0.500  0.755  0.009  1.0
  S  S11  1  0.500  0.755  0.491  1.0
  Br  Br12  1  0.000  0.550  0.750  1.0
  Br  Br13  1  0.000  0.450  0.250  1.0
  Br  Br14  1  0.000  0.972  0.750  1.0
  Br  Br15  1  0.000  0.028  0.250  1.0
[/CIF]
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