The material described by CsHgSbSe3 crystallizes in the orthorhombic Cmc2_1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Hg(1), two equivalent Se(3), three equivalent Se(1), and three equivalent Se(2) atoms. Hg(1) is bonded to two equivalent Cs(1), one Se(1), one Se(2), and two equivalent Se(3) atoms to form distorted HgCs2Se4 tetrahedra that share corners with two equivalent Sb(1)Se5 square pyramids, edges with two equivalent Sb(1)Se5 square pyramids, and edges with two equivalent Hg(1)Cs2Se4 tetrahedra. Sb(1) is bonded to one Se(3), two equivalent Se(1), and two equivalent Se(2) atoms to form SbSe5 square pyramids that share corners with two equivalent Hg(1)Cs2Se4 tetrahedra, edges with two equivalent Sb(1)Se5 square pyramids, and edges with two equivalent Hg(1)Cs2Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), one Hg(1), and two equivalent Sb(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), one Hg(1), and two equivalent Sb(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Hg(1), and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsHgSbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.395
_cell_length_b   8.395
_cell_length_c   11.564
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.934
_symmetry_Int_Tables_number   1
_cell_volume   408.348
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.256  0.744  0.248  1.0
  Cs  Cs1  1  0.744  0.256  0.748  1.0
  Hg  Hg2  1  0.549  0.451  0.257  1.0
  Hg  Hg3  1  0.451  0.549  0.757  1.0
  Sb  Sb4  1  0.991  0.009  0.011  1.0
  Sb  Sb5  1  0.009  0.991  0.511  1.0
  Se  Se6  1  0.625  0.375  0.458  1.0
  Se  Se7  1  0.387  0.613  0.545  1.0
  Se  Se8  1  0.613  0.387  0.045  1.0
  Se  Se9  1  0.375  0.625  0.958  1.0
  Se  Se10  1  0.941  0.059  0.231  1.0
  Se  Se11  1  0.059  0.941  0.731  1.0
[/CIF]
.
The material described by CsHgSbSe3 crystallizes in the orthorhombic Cmc2_1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Hg(1), two equivalent Se(3), three equivalent Se(1), and three equivalent Se(2) atoms. Hg(1) is bonded to two equivalent Cs(1), one Se(1), one Se(2), and two equivalent Se(3) atoms to form distorted HgCs2Se4 tetrahedra that share corners with two equivalent Sb(1)Se5 square pyramids, edges with two equivalent Sb(1)Se5 square pyramids, and edges with two equivalent Hg(1)Cs2Se4 tetrahedra. Sb(1) is bonded to one Se(3), two equivalent Se(1), and two equivalent Se(2) atoms to form SbSe5 square pyramids that share corners with two equivalent Hg(1)Cs2Se4 tetrahedra, edges with two equivalent Sb(1)Se5 square pyramids, and edges with two equivalent Hg(1)Cs2Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), one Hg(1), and two equivalent Sb(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), one Hg(1), and two equivalent Sb(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Hg(1), and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsHgSbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.395
_cell_length_b   8.395
_cell_length_c   11.564
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.934
_symmetry_Int_Tables_number   1
_cell_volume   408.348
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.256  0.744  0.248  1.0
  Cs  Cs1  1  0.744  0.256  0.748  1.0
  Hg  Hg2  1  0.549  0.451  0.257  1.0
  Hg  Hg3  1  0.451  0.549  0.757  1.0
  Sb  Sb4  1  0.991  0.009  0.011  1.0
  Sb  Sb5  1  0.009  0.991  0.511  1.0
  Se  Se6  1  0.625  0.375  0.458  1.0
  Se  Se7  1  0.387  0.613  0.545  1.0
  Se  Se8  1  0.613  0.387  0.045  1.0
  Se  Se9  1  0.375  0.625  0.958  1.0
  Se  Se10  1  0.941  0.059  0.231  1.0
  Se  Se11  1  0.059  0.941  0.731  1.0
[/CIF]
.