The material structure described by Ba2HgS5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and three equivalent S(4) atoms. Hg(1) is bonded in a linear geometry to one S(2) and one S(3) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent S(4) atoms. In the second S site, S(2) is bonded to four equivalent Ba(1) and one Hg(1) atom to form distorted SBa4Hg trigonal bipyramids that share corners with four equivalent S(2)Ba4Hg trigonal bipyramids, corners with eight equivalent S(4)Ba3S trigonal pyramids, and edges with two equivalent S(4)Ba3S trigonal pyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Hg(1) atom. In the fourth S site, S(4) is bonded to three equivalent Ba(1) and one S(1) atom to form distorted SBa3S trigonal pyramids that share corners with four equivalent S(2)Ba4Hg trigonal bipyramids, corners with five equivalent S(4)Ba3S trigonal pyramids,  an edgeedge with one S(2)Ba4Hg trigonal bipyramid, and  an edgeedge with one S(4)Ba3S trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2HgS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.470
_cell_length_b   8.758
_cell_length_c   12.277
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   910.739
_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
  Ba  Ba0  1  0.643  0.506  0.811  1.0
  Ba  Ba1  1  0.857  0.994  0.311  1.0
  Ba  Ba2  1  0.357  0.006  0.189  1.0
  Ba  Ba3  1  0.143  0.494  0.689  1.0
  Ba  Ba4  1  0.357  0.494  0.189  1.0
  Ba  Ba5  1  0.143  0.006  0.689  1.0
  Ba  Ba6  1  0.643  0.994  0.811  1.0
  Ba  Ba7  1  0.857  0.506  0.311  1.0
  Hg  Hg8  1  0.012  0.750  0.009  1.0
  Hg  Hg9  1  0.488  0.750  0.509  1.0
  Hg  Hg10  1  0.988  0.250  0.991  1.0
  Hg  Hg11  1  0.512  0.250  0.491  1.0
  S  S12  1  0.570  0.750  0.027  1.0
  S  S13  1  0.930  0.750  0.527  1.0
  S  S14  1  0.430  0.250  0.973  1.0
  S  S15  1  0.070  0.250  0.473  1.0
  S  S16  1  0.090  0.750  0.193  1.0
  S  S17  1  0.410  0.750  0.693  1.0
  S  S18  1  0.910  0.250  0.807  1.0
  S  S19  1  0.590  0.250  0.307  1.0
  S  S20  1  0.943  0.750  0.823  1.0
  S  S21  1  0.557  0.750  0.323  1.0
  S  S22  1  0.057  0.250  0.177  1.0
  S  S23  1  0.443  0.250  0.677  1.0
  S  S24  1  0.694  0.554  0.067  1.0
  S  S25  1  0.806  0.946  0.567  1.0
  S  S26  1  0.306  0.054  0.933  1.0
  S  S27  1  0.194  0.446  0.433  1.0
  S  S28  1  0.306  0.446  0.933  1.0
  S  S29  1  0.194  0.054  0.433  1.0
  S  S30  1  0.694  0.946  0.067  1.0
  S  S31  1  0.806  0.554  0.567  1.0
[/CIF]
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The material structure described by Ba2HgS5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and three equivalent S(4) atoms. Hg(1) is bonded in a linear geometry to one S(2) and one S(3) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent S(4) atoms. In the second S site, S(2) is bonded to four equivalent Ba(1) and one Hg(1) atom to form distorted SBa4Hg trigonal bipyramids that share corners with four equivalent S(2)Ba4Hg trigonal bipyramids, corners with eight equivalent S(4)Ba3S trigonal pyramids, and edges with two equivalent S(4)Ba3S trigonal pyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Hg(1) atom. In the fourth S site, S(4) is bonded to three equivalent Ba(1) and one S(1) atom to form distorted SBa3S trigonal pyramids that share corners with four equivalent S(2)Ba4Hg trigonal bipyramids, corners with five equivalent S(4)Ba3S trigonal pyramids,  an edgeedge with one S(2)Ba4Hg trigonal bipyramid, and  an edgeedge with one S(4)Ba3S trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2HgS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.470
_cell_length_b   8.758
_cell_length_c   12.277
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   910.739
_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
  Ba  Ba0  1  0.643  0.506  0.811  1.0
  Ba  Ba1  1  0.857  0.994  0.311  1.0
  Ba  Ba2  1  0.357  0.006  0.189  1.0
  Ba  Ba3  1  0.143  0.494  0.689  1.0
  Ba  Ba4  1  0.357  0.494  0.189  1.0
  Ba  Ba5  1  0.143  0.006  0.689  1.0
  Ba  Ba6  1  0.643  0.994  0.811  1.0
  Ba  Ba7  1  0.857  0.506  0.311  1.0
  Hg  Hg8  1  0.012  0.750  0.009  1.0
  Hg  Hg9  1  0.488  0.750  0.509  1.0
  Hg  Hg10  1  0.988  0.250  0.991  1.0
  Hg  Hg11  1  0.512  0.250  0.491  1.0
  S  S12  1  0.570  0.750  0.027  1.0
  S  S13  1  0.930  0.750  0.527  1.0
  S  S14  1  0.430  0.250  0.973  1.0
  S  S15  1  0.070  0.250  0.473  1.0
  S  S16  1  0.090  0.750  0.193  1.0
  S  S17  1  0.410  0.750  0.693  1.0
  S  S18  1  0.910  0.250  0.807  1.0
  S  S19  1  0.590  0.250  0.307  1.0
  S  S20  1  0.943  0.750  0.823  1.0
  S  S21  1  0.557  0.750  0.323  1.0
  S  S22  1  0.057  0.250  0.177  1.0
  S  S23  1  0.443  0.250  0.677  1.0
  S  S24  1  0.694  0.554  0.067  1.0
  S  S25  1  0.806  0.946  0.567  1.0
  S  S26  1  0.306  0.054  0.933  1.0
  S  S27  1  0.194  0.446  0.433  1.0
  S  S28  1  0.306  0.446  0.933  1.0
  S  S29  1  0.194  0.054  0.433  1.0
  S  S30  1  0.694  0.946  0.067  1.0
  S  S31  1  0.806  0.554  0.567  1.0
[/CIF]
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