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 in a trigonal planar geometry to two equivalent S(1) and one Br(1) atom. In the second Cu site, Cu(2) is bonded to two equivalent S(2), one Br(1), and one Br(2) atom to form corner-sharing CuS2Br2 tetrahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one S(1) and one S(2) atom. In the second Hg site, Hg(2) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent Br(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1), one Hg(1), and one Hg(2) atom to form corner-sharing SCu2Hg2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Cu(2), 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 4-coordinate geometry to one Cu(1), one Cu(2), and two equivalent Hg(2) atoms. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuHgSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.099
_cell_length_b   10.163
_cell_length_c   19.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   793.783
_cell_formula_units_Z   8
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  0.936  0.089  1.0
  Cu  Cu1  1  0.000  0.564  0.589  1.0
  Cu  Cu2  1  0.000  0.417  0.885  1.0
  Cu  Cu3  1  0.000  0.583  0.115  1.0
  Cu  Cu4  1  0.000  0.917  0.615  1.0
  Cu  Cu5  1  0.000  0.083  0.385  1.0
  Cu  Cu6  1  0.000  0.436  0.411  1.0
  Cu  Cu7  1  0.000  0.064  0.911  1.0
  Hg  Hg8  1  0.500  0.015  0.758  1.0
  Hg  Hg9  1  0.500  0.247  0.610  1.0
  Hg  Hg10  1  0.500  0.985  0.242  1.0
  Hg  Hg11  1  0.500  0.485  0.258  1.0
  Hg  Hg12  1  0.500  0.515  0.742  1.0
  Hg  Hg13  1  0.500  0.747  0.890  1.0
  Hg  Hg14  1  0.500  0.253  0.110  1.0
  Hg  Hg15  1  0.500  0.753  0.390  1.0
  S  S16  1  0.500  0.488  0.615  1.0
  S  S17  1  0.500  0.010  0.629  1.0
  S  S18  1  0.500  0.990  0.371  1.0
  S  S19  1  0.500  0.988  0.885  1.0
  S  S20  1  0.500  0.490  0.129  1.0
  S  S21  1  0.500  0.510  0.871  1.0
  S  S22  1  0.500  0.012  0.115  1.0
  S  S23  1  0.500  0.512  0.385  1.0
  Br  Br24  1  0.000  0.740  0.015  1.0
  Br  Br25  1  0.000  0.745  0.226  1.0
  Br  Br26  1  0.000  0.755  0.726  1.0
  Br  Br27  1  0.000  0.260  0.985  1.0
  Br  Br28  1  0.000  0.760  0.515  1.0
  Br  Br29  1  0.000  0.255  0.774  1.0
  Br  Br30  1  0.000  0.245  0.274  1.0
  Br  Br31  1  0.000  0.240  0.485  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 in a trigonal planar geometry to two equivalent S(1) and one Br(1) atom. In the second Cu site, Cu(2) is bonded to two equivalent S(2), one Br(1), and one Br(2) atom to form corner-sharing CuS2Br2 tetrahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one S(1) and one S(2) atom. In the second Hg site, Hg(2) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent Br(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1), one Hg(1), and one Hg(2) atom to form corner-sharing SCu2Hg2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Cu(2), 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 4-coordinate geometry to one Cu(1), one Cu(2), and two equivalent Hg(2) atoms. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuHgSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.099
_cell_length_b   10.163
_cell_length_c   19.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   793.783
_cell_formula_units_Z   8
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  0.936  0.089  1.0
  Cu  Cu1  1  0.000  0.564  0.589  1.0
  Cu  Cu2  1  0.000  0.417  0.885  1.0
  Cu  Cu3  1  0.000  0.583  0.115  1.0
  Cu  Cu4  1  0.000  0.917  0.615  1.0
  Cu  Cu5  1  0.000  0.083  0.385  1.0
  Cu  Cu6  1  0.000  0.436  0.411  1.0
  Cu  Cu7  1  0.000  0.064  0.911  1.0
  Hg  Hg8  1  0.500  0.015  0.758  1.0
  Hg  Hg9  1  0.500  0.247  0.610  1.0
  Hg  Hg10  1  0.500  0.985  0.242  1.0
  Hg  Hg11  1  0.500  0.485  0.258  1.0
  Hg  Hg12  1  0.500  0.515  0.742  1.0
  Hg  Hg13  1  0.500  0.747  0.890  1.0
  Hg  Hg14  1  0.500  0.253  0.110  1.0
  Hg  Hg15  1  0.500  0.753  0.390  1.0
  S  S16  1  0.500  0.488  0.615  1.0
  S  S17  1  0.500  0.010  0.629  1.0
  S  S18  1  0.500  0.990  0.371  1.0
  S  S19  1  0.500  0.988  0.885  1.0
  S  S20  1  0.500  0.490  0.129  1.0
  S  S21  1  0.500  0.510  0.871  1.0
  S  S22  1  0.500  0.012  0.115  1.0
  S  S23  1  0.500  0.512  0.385  1.0
  Br  Br24  1  0.000  0.740  0.015  1.0
  Br  Br25  1  0.000  0.745  0.226  1.0
  Br  Br26  1  0.000  0.755  0.726  1.0
  Br  Br27  1  0.000  0.260  0.985  1.0
  Br  Br28  1  0.000  0.760  0.515  1.0
  Br  Br29  1  0.000  0.255  0.774  1.0
  Br  Br30  1  0.000  0.245  0.274  1.0
  Br  Br31  1  0.000  0.240  0.485  1.0
[/CIF]
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