The structure described by Ba2HgS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. Hg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing HgS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), four equivalent Ba(2), and one Hg(1) atom to form a mixture of face, edge, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedral tilt angles range from 22-57°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Hg(1) atoms. In the third S site, S(3) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Hg(1) atom to form a mixture of distorted face, edge, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedral tilt angles range from 51-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2HgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.393
_cell_length_b   9.024
_cell_length_c   17.470
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   692.506
_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  0.250  0.760  0.540  1.0
  Ba  Ba1  1  0.250  0.922  0.284  1.0
  Ba  Ba2  1  0.750  0.578  0.784  1.0
  Ba  Ba3  1  0.250  0.422  0.216  1.0
  Ba  Ba4  1  0.250  0.260  0.960  1.0
  Ba  Ba5  1  0.750  0.740  0.040  1.0
  Ba  Ba6  1  0.750  0.240  0.460  1.0
  Ba  Ba7  1  0.750  0.078  0.716  1.0
  Hg  Hg8  1  0.750  0.124  0.133  1.0
  Hg  Hg9  1  0.250  0.876  0.867  1.0
  Hg  Hg10  1  0.750  0.624  0.367  1.0
  Hg  Hg11  1  0.250  0.376  0.633  1.0
  S  S12  1  0.250  0.314  0.777  1.0
  S  S13  1  0.750  0.686  0.223  1.0
  S  S14  1  0.250  0.814  0.723  1.0
  S  S15  1  0.750  0.186  0.277  1.0
  S  S16  1  0.250  0.485  0.404  1.0
  S  S17  1  0.750  0.515  0.596  1.0
  S  S18  1  0.250  0.985  0.096  1.0
  S  S19  1  0.750  0.015  0.904  1.0
  S  S20  1  0.250  0.118  0.572  1.0
  S  S21  1  0.750  0.382  0.072  1.0
  S  S22  1  0.250  0.618  0.928  1.0
  S  S23  1  0.750  0.882  0.428  1.0
[/CIF]
.
The structure described by Ba2HgS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. Hg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing HgS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), four equivalent Ba(2), and one Hg(1) atom to form a mixture of face, edge, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedral tilt angles range from 22-57°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Hg(1) atoms. In the third S site, S(3) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Hg(1) atom to form a mixture of distorted face, edge, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedral tilt angles range from 51-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2HgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.393
_cell_length_b   9.024
_cell_length_c   17.470
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   692.506
_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  0.250  0.760  0.540  1.0
  Ba  Ba1  1  0.250  0.922  0.284  1.0
  Ba  Ba2  1  0.750  0.578  0.784  1.0
  Ba  Ba3  1  0.250  0.422  0.216  1.0
  Ba  Ba4  1  0.250  0.260  0.960  1.0
  Ba  Ba5  1  0.750  0.740  0.040  1.0
  Ba  Ba6  1  0.750  0.240  0.460  1.0
  Ba  Ba7  1  0.750  0.078  0.716  1.0
  Hg  Hg8  1  0.750  0.124  0.133  1.0
  Hg  Hg9  1  0.250  0.876  0.867  1.0
  Hg  Hg10  1  0.750  0.624  0.367  1.0
  Hg  Hg11  1  0.250  0.376  0.633  1.0
  S  S12  1  0.250  0.314  0.777  1.0
  S  S13  1  0.750  0.686  0.223  1.0
  S  S14  1  0.250  0.814  0.723  1.0
  S  S15  1  0.750  0.186  0.277  1.0
  S  S16  1  0.250  0.485  0.404  1.0
  S  S17  1  0.750  0.515  0.596  1.0
  S  S18  1  0.250  0.985  0.096  1.0
  S  S19  1  0.750  0.015  0.904  1.0
  S  S20  1  0.250  0.118  0.572  1.0
  S  S21  1  0.750  0.382  0.072  1.0
  S  S22  1  0.250  0.618  0.928  1.0
  S  S23  1  0.750  0.882  0.428  1.0
[/CIF]
.