The crystal structure described by Cs2Hg3S4 crystallizes in the orthorhombic Ibam space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Hg(2) and eight equivalent S(1) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. In the second Hg site, Hg(2) is bonded in a distorted linear geometry to two equivalent Cs(1) and two equivalent S(1) atoms. S(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one Hg(1), and one Hg(2) atom. is represented by the CIF card [CIF]
data_Cs2Hg3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.345
_cell_length_b   9.894
_cell_length_c   9.894
_cell_angle_alpha   73.109
_cell_angle_beta   71.297
_cell_angle_gamma   71.297
_symmetry_Int_Tables_number   1
_cell_volume   544.971
_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  0.742  0.621  0.379  1.0
  Cs  Cs1  1  0.258  0.379  0.621  1.0
  Cs  Cs2  1  0.758  0.121  0.879  1.0
  Cs  Cs3  1  0.242  0.879  0.121  1.0
  Hg  Hg4  1  0.750  0.750  0.750  1.0
  Hg  Hg5  1  0.250  0.250  0.250  1.0
  Hg  Hg6  1  0.250  0.906  0.594  1.0
  Hg  Hg7  1  0.250  0.594  0.906  1.0
  Hg  Hg8  1  0.750  0.094  0.406  1.0
  Hg  Hg9  1  0.750  0.406  0.094  1.0
  S  S10  1  0.079  0.775  0.511  1.0
  S  S11  1  0.634  0.511  0.775  1.0
  S  S12  1  0.421  0.989  0.725  1.0
  S  S13  1  0.866  0.725  0.989  1.0
  S  S14  1  0.921  0.225  0.489  1.0
  S  S15  1  0.366  0.489  0.225  1.0
  S  S16  1  0.579  0.011  0.275  1.0
  S  S17  1  0.134  0.275  0.011  1.0
[/CIF]
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The crystal structure described by Cs2Hg3S4 crystallizes in the orthorhombic Ibam space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Hg(2) and eight equivalent S(1) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. In the second Hg site, Hg(2) is bonded in a distorted linear geometry to two equivalent Cs(1) and two equivalent S(1) atoms. S(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one Hg(1), and one Hg(2) atom. is represented by the CIF card [CIF]
data_Cs2Hg3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.345
_cell_length_b   9.894
_cell_length_c   9.894
_cell_angle_alpha   73.109
_cell_angle_beta   71.297
_cell_angle_gamma   71.297
_symmetry_Int_Tables_number   1
_cell_volume   544.971
_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  0.742  0.621  0.379  1.0
  Cs  Cs1  1  0.258  0.379  0.621  1.0
  Cs  Cs2  1  0.758  0.121  0.879  1.0
  Cs  Cs3  1  0.242  0.879  0.121  1.0
  Hg  Hg4  1  0.750  0.750  0.750  1.0
  Hg  Hg5  1  0.250  0.250  0.250  1.0
  Hg  Hg6  1  0.250  0.906  0.594  1.0
  Hg  Hg7  1  0.250  0.594  0.906  1.0
  Hg  Hg8  1  0.750  0.094  0.406  1.0
  Hg  Hg9  1  0.750  0.406  0.094  1.0
  S  S10  1  0.079  0.775  0.511  1.0
  S  S11  1  0.634  0.511  0.775  1.0
  S  S12  1  0.421  0.989  0.725  1.0
  S  S13  1  0.866  0.725  0.989  1.0
  S  S14  1  0.921  0.225  0.489  1.0
  S  S15  1  0.366  0.489  0.225  1.0
  S  S16  1  0.579  0.011  0.275  1.0
  S  S17  1  0.134  0.275  0.011  1.0
[/CIF]
.