The material structure described by CuHgSBr crystallizes in the orthorhombic Pbam space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2), one Br(1), and one Br(2) atom to form a mixture of corner and edge-sharing CuS2Br2 trigonal pyramids. In the second Cu site, Cu(2) is bonded to two equivalent S(1), one Br(1), and one Br(2) atom to form a mixture of corner and edge-sharing CuS2Br2 trigonal pyramids. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent Br(1) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(1) atoms. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(2), one Hg(1), and one Hg(2) atom to form corner-sharing SCu2Hg2 trigonal pyramids. In the second S site, S(2) is bonded to two equivalent Cu(1), one Hg(1), and one Hg(3) 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 4-coordinate geometry to one Cu(1), one Cu(2), and two equivalent Hg(1) atoms. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Cu(1) and one Cu(2) atom. is represented by the CIF file [CIF]
data_CuHgSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.067
_cell_length_b   9.456
_cell_length_c   10.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.252
_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
  Br  Br0  1  0.500  0.527  0.250  1.0
  Br  Br1  1  0.500  0.057  0.750  1.0
  Br  Br2  1  0.500  0.473  0.750  1.0
  Br  Br3  1  0.500  0.943  0.250  1.0
  Cu  Cu4  1  0.500  0.711  0.421  1.0
  Cu  Cu5  1  0.500  0.289  0.921  1.0
  Cu  Cu6  1  0.500  0.289  0.579  1.0
  Cu  Cu7  1  0.500  0.711  0.079  1.0
  Hg  Hg8  1  0.000  0.279  0.250  1.0
  Hg  Hg9  1  1.000  0.721  0.750  1.0
  Hg  Hg10  1  1.000  0.000  0.500  1.0
  Hg  Hg11  1  0.000  0.000  0.000  1.0
  S  S12  1  1.000  0.255  0.490  1.0
  S  S13  1  1.000  0.255  0.010  1.0
  S  S14  1  1.000  0.745  0.990  1.0
  S  S15  1  1.000  0.745  0.510  1.0
[/CIF]
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The material structure described by CuHgSBr crystallizes in the orthorhombic Pbam space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2), one Br(1), and one Br(2) atom to form a mixture of corner and edge-sharing CuS2Br2 trigonal pyramids. In the second Cu site, Cu(2) is bonded to two equivalent S(1), one Br(1), and one Br(2) atom to form a mixture of corner and edge-sharing CuS2Br2 trigonal pyramids. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent Br(1) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(1) atoms. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(2), one Hg(1), and one Hg(2) atom to form corner-sharing SCu2Hg2 trigonal pyramids. In the second S site, S(2) is bonded to two equivalent Cu(1), one Hg(1), and one Hg(3) 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 4-coordinate geometry to one Cu(1), one Cu(2), and two equivalent Hg(1) atoms. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Cu(1) and one Cu(2) atom. is represented by the CIF file [CIF]
data_CuHgSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.067
_cell_length_b   9.456
_cell_length_c   10.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.252
_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
  Br  Br0  1  0.500  0.527  0.250  1.0
  Br  Br1  1  0.500  0.057  0.750  1.0
  Br  Br2  1  0.500  0.473  0.750  1.0
  Br  Br3  1  0.500  0.943  0.250  1.0
  Cu  Cu4  1  0.500  0.711  0.421  1.0
  Cu  Cu5  1  0.500  0.289  0.921  1.0
  Cu  Cu6  1  0.500  0.289  0.579  1.0
  Cu  Cu7  1  0.500  0.711  0.079  1.0
  Hg  Hg8  1  0.000  0.279  0.250  1.0
  Hg  Hg9  1  1.000  0.721  0.750  1.0
  Hg  Hg10  1  1.000  0.000  0.500  1.0
  Hg  Hg11  1  0.000  0.000  0.000  1.0
  S  S12  1  1.000  0.255  0.490  1.0
  S  S13  1  1.000  0.255  0.010  1.0
  S  S14  1  1.000  0.745  0.990  1.0
  S  S15  1  1.000  0.745  0.510  1.0
[/CIF]
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