The material structure described by RbHgSbSe3 crystallizes in the monoclinic P2_1/c space group. Rb(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 Rb(1), one Se(1), one Se(2), and two equivalent Se(3) atoms to form HgRb2Se4 tetrahedra that share corners with two equivalent Se(3)Rb2Hg2Sb square pyramids, corners with four equivalent Se(2)Rb3HgSb square pyramids,  an edgeedge with one Se(3)Rb2Hg2Sb square pyramid,  an edgeedge with one Se(2)Rb3HgSb square pyramid, and edges with two equivalent Hg(1)Rb2Se4 tetrahedra. Sb(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent Rb(1), one Hg(1), and one Sb(1) atom. In the second Se site, Se(2) is bonded to three equivalent Rb(1), one Hg(1), and one Sb(1) atom to form distorted SeRb3HgSb square pyramids that share corners with four equivalent Se(2)Rb3HgSb square pyramids, corners with five equivalent Se(3)Rb2Hg2Sb square pyramids, corners with four equivalent Hg(1)Rb2Se4 tetrahedra,  an edgeedge with one Se(2)Rb3HgSb square pyramid, edges with two equivalent Se(3)Rb2Hg2Sb square pyramids, and  an edgeedge with one Hg(1)Rb2Se4 tetrahedra. In the third Se site, Se(3) is bonded to two equivalent Rb(1), two equivalent Hg(1), and one Sb(1) atom to form distorted SeRb2Hg2Sb square pyramids that share corners with five equivalent Se(2)Rb3HgSb square pyramids, corners with two equivalent Hg(1)Rb2Se4 tetrahedra, edges with two equivalent Se(3)Rb2Hg2Sb square pyramids, edges with two equivalent Se(2)Rb3HgSb square pyramids, and  an edgeedge with one Hg(1)Rb2Se4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbHgSbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.424
_cell_length_b   7.897
_cell_length_c   8.996
_cell_angle_alpha   73.617
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   778.603
_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
  Rb  Rb0  1  0.243  0.016  0.621  1.0
  Rb  Rb1  1  0.257  0.016  0.121  1.0
  Rb  Rb2  1  0.743  0.984  0.879  1.0
  Rb  Rb3  1  0.757  0.984  0.379  1.0
  Hg  Hg4  1  0.250  0.590  0.478  1.0
  Hg  Hg5  1  0.750  0.410  0.022  1.0
  Hg  Hg6  1  0.750  0.410  0.522  1.0
  Hg  Hg7  1  0.250  0.590  0.978  1.0
  Sb  Sb8  1  0.500  0.436  0.267  1.0
  Sb  Sb9  1  0.500  0.564  0.733  1.0
  Sb  Sb10  1  1.000  0.436  0.767  1.0
  Sb  Sb11  1  0.000  0.564  0.233  1.0
  Se  Se12  1  0.447  0.771  0.461  1.0
  Se  Se13  1  0.947  0.229  0.039  1.0
  Se  Se14  1  0.553  0.229  0.539  1.0
  Se  Se15  1  0.053  0.771  0.961  1.0
  Se  Se16  1  0.053  0.772  0.404  1.0
  Se  Se17  1  0.553  0.228  0.096  1.0
  Se  Se18  1  0.947  0.228  0.596  1.0
  Se  Se19  1  0.225  0.370  0.783  1.0
  Se  Se20  1  0.275  0.370  0.283  1.0
  Se  Se21  1  0.775  0.630  0.217  1.0
  Se  Se22  1  0.725  0.630  0.717  1.0
  Se  Se23  1  0.447  0.772  0.904  1.0
[/CIF]
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The material structure described by RbHgSbSe3 crystallizes in the monoclinic P2_1/c space group. Rb(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 Rb(1), one Se(1), one Se(2), and two equivalent Se(3) atoms to form HgRb2Se4 tetrahedra that share corners with two equivalent Se(3)Rb2Hg2Sb square pyramids, corners with four equivalent Se(2)Rb3HgSb square pyramids,  an edgeedge with one Se(3)Rb2Hg2Sb square pyramid,  an edgeedge with one Se(2)Rb3HgSb square pyramid, and edges with two equivalent Hg(1)Rb2Se4 tetrahedra. Sb(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent Rb(1), one Hg(1), and one Sb(1) atom. In the second Se site, Se(2) is bonded to three equivalent Rb(1), one Hg(1), and one Sb(1) atom to form distorted SeRb3HgSb square pyramids that share corners with four equivalent Se(2)Rb3HgSb square pyramids, corners with five equivalent Se(3)Rb2Hg2Sb square pyramids, corners with four equivalent Hg(1)Rb2Se4 tetrahedra,  an edgeedge with one Se(2)Rb3HgSb square pyramid, edges with two equivalent Se(3)Rb2Hg2Sb square pyramids, and  an edgeedge with one Hg(1)Rb2Se4 tetrahedra. In the third Se site, Se(3) is bonded to two equivalent Rb(1), two equivalent Hg(1), and one Sb(1) atom to form distorted SeRb2Hg2Sb square pyramids that share corners with five equivalent Se(2)Rb3HgSb square pyramids, corners with two equivalent Hg(1)Rb2Se4 tetrahedra, edges with two equivalent Se(3)Rb2Hg2Sb square pyramids, edges with two equivalent Se(2)Rb3HgSb square pyramids, and  an edgeedge with one Hg(1)Rb2Se4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbHgSbSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.424
_cell_length_b   7.897
_cell_length_c   8.996
_cell_angle_alpha   73.617
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   778.603
_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
  Rb  Rb0  1  0.243  0.016  0.621  1.0
  Rb  Rb1  1  0.257  0.016  0.121  1.0
  Rb  Rb2  1  0.743  0.984  0.879  1.0
  Rb  Rb3  1  0.757  0.984  0.379  1.0
  Hg  Hg4  1  0.250  0.590  0.478  1.0
  Hg  Hg5  1  0.750  0.410  0.022  1.0
  Hg  Hg6  1  0.750  0.410  0.522  1.0
  Hg  Hg7  1  0.250  0.590  0.978  1.0
  Sb  Sb8  1  0.500  0.436  0.267  1.0
  Sb  Sb9  1  0.500  0.564  0.733  1.0
  Sb  Sb10  1  1.000  0.436  0.767  1.0
  Sb  Sb11  1  0.000  0.564  0.233  1.0
  Se  Se12  1  0.447  0.771  0.461  1.0
  Se  Se13  1  0.947  0.229  0.039  1.0
  Se  Se14  1  0.553  0.229  0.539  1.0
  Se  Se15  1  0.053  0.771  0.961  1.0
  Se  Se16  1  0.053  0.772  0.404  1.0
  Se  Se17  1  0.553  0.228  0.096  1.0
  Se  Se18  1  0.947  0.228  0.596  1.0
  Se  Se19  1  0.225  0.370  0.783  1.0
  Se  Se20  1  0.275  0.370  0.283  1.0
  Se  Se21  1  0.775  0.630  0.217  1.0
  Se  Se22  1  0.725  0.630  0.717  1.0
  Se  Se23  1  0.447  0.772  0.904  1.0
[/CIF]
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