The crystal structure described by BaHgSnS4 crystallizes in the orthorhombic Pnn2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Hg(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(2), one S(3), and one S(4) atom. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one Hg(1), and one Sn(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one Hg(1), and one Sn(1) atom. In the third S site, S(3) is bonded to one Ba(1), one Ba(2), one Hg(1), and one Sn(1) atom to form a mixture of corner and edge-sharing SBa2SnHg trigonal pyramids. In the fourth S site, S(4) is bonded to one Ba(1), one Ba(2), one Hg(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SBa2SnHg tetrahedra. is represented by the CIF file [CIF]
data_BaSnHgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.461
_cell_length_b   6.461
_cell_length_c   11.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.176
_symmetry_Int_Tables_number   1
_cell_volume   413.581
_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
  Ba  Ba0  1  0.948  0.948  0.500  1.0
  Ba  Ba1  1  0.948  0.948  0.000  1.0
  Hg  Hg2  1  0.325  0.675  0.750  1.0
  Hg  Hg3  1  0.675  0.325  0.250  1.0
  S  S4  1  0.468  0.001  0.918  1.0
  S  S5  1  0.001  0.468  0.082  1.0
  S  S6  1  0.001  0.468  0.418  1.0
  S  S7  1  0.468  0.001  0.582  1.0
  S  S8  1  0.057  0.254  0.750  1.0
  S  S9  1  0.254  0.057  0.250  1.0
  S  S10  1  0.754  0.650  0.750  1.0
  S  S11  1  0.650  0.754  0.250  1.0
  Sn  Sn12  1  0.676  0.254  0.750  1.0
  Sn  Sn13  1  0.254  0.676  0.250  1.0
[/CIF]
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The crystal structure described by BaHgSnS4 crystallizes in the orthorhombic Pnn2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Hg(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(2), one S(3), and one S(4) atom. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one Hg(1), and one Sn(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one Hg(1), and one Sn(1) atom. In the third S site, S(3) is bonded to one Ba(1), one Ba(2), one Hg(1), and one Sn(1) atom to form a mixture of corner and edge-sharing SBa2SnHg trigonal pyramids. In the fourth S site, S(4) is bonded to one Ba(1), one Ba(2), one Hg(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SBa2SnHg tetrahedra. is represented by the CIF file [CIF]
data_BaSnHgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.461
_cell_length_b   6.461
_cell_length_c   11.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.176
_symmetry_Int_Tables_number   1
_cell_volume   413.581
_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
  Ba  Ba0  1  0.948  0.948  0.500  1.0
  Ba  Ba1  1  0.948  0.948  0.000  1.0
  Hg  Hg2  1  0.325  0.675  0.750  1.0
  Hg  Hg3  1  0.675  0.325  0.250  1.0
  S  S4  1  0.468  0.001  0.918  1.0
  S  S5  1  0.001  0.468  0.082  1.0
  S  S6  1  0.001  0.468  0.418  1.0
  S  S7  1  0.468  0.001  0.582  1.0
  S  S8  1  0.057  0.254  0.750  1.0
  S  S9  1  0.254  0.057  0.250  1.0
  S  S10  1  0.754  0.650  0.750  1.0
  S  S11  1  0.650  0.754  0.250  1.0
  Sn  Sn12  1  0.676  0.254  0.750  1.0
  Sn  Sn13  1  0.254  0.676  0.250  1.0
[/CIF]
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