The crystal structure described by CsHgCl3 crystallizes in the trigonal P3_2 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one Cl(1), one Cl(2), one Cl(5), one Cl(6), one Cl(7), one Cl(8), two equivalent Cl(3), and two equivalent Cl(9) atoms. In the second Cs site, Cs(2) is bonded to one Cl(1), one Cl(3), one Cl(4), one Cl(5), one Cl(8), two equivalent Cl(2), two equivalent Cl(6), and three equivalent Cl(7) atoms to form a mixture of distorted face and corner-sharing CsCl12 cuboctahedra. In the third Cs site, Cs(3) is bonded in a 11-coordinate geometry to one Cl(2), one Cl(3), one Cl(5), one Cl(6), one Cl(8), one Cl(9), two equivalent Cl(1), and three equivalent Cl(4) atoms. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted rectangular see-saw-like geometry to one Cl(1), one Cl(3), one Cl(4), and one Cl(5) atom. In the second Hg site, Hg(2) is bonded in a distorted rectangular see-saw-like geometry to one Cl(2), one Cl(3), one Cl(6), and one Cl(9) atom. In the third Hg site, Hg(3) is bonded in a distorted rectangular see-saw-like geometry to one Cl(1), one Cl(2), one Cl(7), and one Cl(8) atom. There are nine inequivalent Cl sites. In the first Cl site, Cl(6) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and one Hg(2) atom. In the second Cl site, Cl(7) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(2), and one Hg(3) atom. In the third Cl site, Cl(8) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one Hg(3) atom. In the fourth Cl site, Cl(9) is bonded in a 1-coordinate geometry to one Cs(3), two equivalent Cs(1), and one Hg(2) atom. In the fifth Cl site, Cl(1) is bonded to one Cs(1), one Cs(2), two equivalent Cs(3), one Hg(1), and one Hg(3) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the sixth Cl site, Cl(2) is bonded to one Cs(1), one Cs(3), two equivalent Cs(2), one Hg(2), and one Hg(3) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the seventh Cl site, Cl(3) is bonded in a 6-coordinate geometry to one Cs(2), one Cs(3), two equivalent Cs(1), one Hg(1), and one Hg(2) atom. In the eighth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(3), and one Hg(1) atom. In the ninth Cl site, Cl(5) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one Hg(1) atom. is represented by the CIF card [CIF]
data_CsHgCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.387
_cell_length_b   13.387
_cell_length_c   9.470
_cell_angle_alpha   90.002
_cell_angle_beta   89.994
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1469.744
_cell_formula_units_Z   9
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  0.549  0.447  0.135  1.0
  Cs  Cs1  1  0.899  0.451  0.469  1.0
  Cs  Cs2  1  0.553  0.101  0.802  1.0
  Cs  Cs3  1  0.232  0.446  0.829  1.0
  Cs  Cs4  1  0.213  0.767  0.162  1.0
  Cs  Cs5  1  0.554  0.787  0.495  1.0
  Cs  Cs6  1  0.228  0.111  0.476  1.0
  Cs  Cs7  1  0.883  0.772  0.810  1.0
  Cs  Cs8  1  0.889  0.117  0.143  1.0
  Hg  Hg9  1  0.224  0.112  0.978  1.0
  Hg  Hg10  1  0.887  0.776  0.312  1.0
  Hg  Hg11  1  0.888  0.112  0.645  1.0
  Hg  Hg12  1  0.554  0.441  0.648  1.0
  Hg  Hg13  1  0.887  0.446  0.982  1.0
  Hg  Hg14  1  0.559  0.113  0.315  1.0
  Hg  Hg15  1  0.221  0.442  0.311  1.0
  Hg  Hg16  1  0.221  0.779  0.644  1.0
  Hg  Hg17  1  0.558  0.779  0.978  1.0
  Cl  Cl18  1  0.228  0.283  0.140  1.0
  Cl  Cl19  1  0.056  0.772  0.473  1.0
  Cl  Cl20  1  0.717  0.944  0.806  1.0
  Cl  Cl21  1  0.049  0.446  0.162  1.0
  Cl  Cl22  1  0.398  0.952  0.495  1.0
  Cl  Cl23  1  0.554  0.602  0.829  1.0
  Cl  Cl24  1  0.396  0.255  0.798  1.0
  Cl  Cl25  1  0.860  0.604  0.132  1.0
  Cl  Cl26  1  0.745  0.140  0.465  1.0
  Cl  Cl27  1  0.071  0.089  0.825  1.0
  Cl  Cl28  1  0.018  0.929  0.159  1.0
  Cl  Cl29  1  0.911  0.982  0.492  1.0
  Cl  Cl30  1  0.346  0.081  0.137  1.0
  Cl  Cl31  1  0.734  0.654  0.470  1.0
  Cl  Cl32  1  0.919  0.266  0.803  1.0
  Cl  Cl33  1  0.420  0.450  0.486  1.0
  Cl  Cl34  1  0.029  0.580  0.819  1.0
  Cl  Cl35  1  0.550  0.971  0.153  1.0
  Cl  Cl36  1  0.392  0.767  0.861  1.0
  Cl  Cl37  1  0.233  0.625  0.528  1.0
  Cl  Cl38  1  0.375  0.608  0.194  1.0
  Cl  Cl39  1  0.692  0.791  0.156  1.0
  Cl  Cl40  1  0.209  0.901  0.823  1.0
  Cl  Cl41  1  0.099  0.308  0.489  1.0
  Cl  Cl42  1  0.558  0.276  0.419  1.0
  Cl  Cl43  1  0.724  0.282  0.085  1.0
  Cl  Cl44  1  0.718  0.442  0.752  1.0
[/CIF]
.
The crystal structure described by CsHgCl3 crystallizes in the trigonal P3_2 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one Cl(1), one Cl(2), one Cl(5), one Cl(6), one Cl(7), one Cl(8), two equivalent Cl(3), and two equivalent Cl(9) atoms. In the second Cs site, Cs(2) is bonded to one Cl(1), one Cl(3), one Cl(4), one Cl(5), one Cl(8), two equivalent Cl(2), two equivalent Cl(6), and three equivalent Cl(7) atoms to form a mixture of distorted face and corner-sharing CsCl12 cuboctahedra. In the third Cs site, Cs(3) is bonded in a 11-coordinate geometry to one Cl(2), one Cl(3), one Cl(5), one Cl(6), one Cl(8), one Cl(9), two equivalent Cl(1), and three equivalent Cl(4) atoms. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted rectangular see-saw-like geometry to one Cl(1), one Cl(3), one Cl(4), and one Cl(5) atom. In the second Hg site, Hg(2) is bonded in a distorted rectangular see-saw-like geometry to one Cl(2), one Cl(3), one Cl(6), and one Cl(9) atom. In the third Hg site, Hg(3) is bonded in a distorted rectangular see-saw-like geometry to one Cl(1), one Cl(2), one Cl(7), and one Cl(8) atom. There are nine inequivalent Cl sites. In the first Cl site, Cl(6) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and one Hg(2) atom. In the second Cl site, Cl(7) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(2), and one Hg(3) atom. In the third Cl site, Cl(8) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one Hg(3) atom. In the fourth Cl site, Cl(9) is bonded in a 1-coordinate geometry to one Cs(3), two equivalent Cs(1), and one Hg(2) atom. In the fifth Cl site, Cl(1) is bonded to one Cs(1), one Cs(2), two equivalent Cs(3), one Hg(1), and one Hg(3) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the sixth Cl site, Cl(2) is bonded to one Cs(1), one Cs(3), two equivalent Cs(2), one Hg(2), and one Hg(3) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the seventh Cl site, Cl(3) is bonded in a 6-coordinate geometry to one Cs(2), one Cs(3), two equivalent Cs(1), one Hg(1), and one Hg(2) atom. In the eighth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(3), and one Hg(1) atom. In the ninth Cl site, Cl(5) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one Hg(1) atom. is represented by the CIF card [CIF]
data_CsHgCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.387
_cell_length_b   13.387
_cell_length_c   9.470
_cell_angle_alpha   90.002
_cell_angle_beta   89.994
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1469.744
_cell_formula_units_Z   9
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  0.549  0.447  0.135  1.0
  Cs  Cs1  1  0.899  0.451  0.469  1.0
  Cs  Cs2  1  0.553  0.101  0.802  1.0
  Cs  Cs3  1  0.232  0.446  0.829  1.0
  Cs  Cs4  1  0.213  0.767  0.162  1.0
  Cs  Cs5  1  0.554  0.787  0.495  1.0
  Cs  Cs6  1  0.228  0.111  0.476  1.0
  Cs  Cs7  1  0.883  0.772  0.810  1.0
  Cs  Cs8  1  0.889  0.117  0.143  1.0
  Hg  Hg9  1  0.224  0.112  0.978  1.0
  Hg  Hg10  1  0.887  0.776  0.312  1.0
  Hg  Hg11  1  0.888  0.112  0.645  1.0
  Hg  Hg12  1  0.554  0.441  0.648  1.0
  Hg  Hg13  1  0.887  0.446  0.982  1.0
  Hg  Hg14  1  0.559  0.113  0.315  1.0
  Hg  Hg15  1  0.221  0.442  0.311  1.0
  Hg  Hg16  1  0.221  0.779  0.644  1.0
  Hg  Hg17  1  0.558  0.779  0.978  1.0
  Cl  Cl18  1  0.228  0.283  0.140  1.0
  Cl  Cl19  1  0.056  0.772  0.473  1.0
  Cl  Cl20  1  0.717  0.944  0.806  1.0
  Cl  Cl21  1  0.049  0.446  0.162  1.0
  Cl  Cl22  1  0.398  0.952  0.495  1.0
  Cl  Cl23  1  0.554  0.602  0.829  1.0
  Cl  Cl24  1  0.396  0.255  0.798  1.0
  Cl  Cl25  1  0.860  0.604  0.132  1.0
  Cl  Cl26  1  0.745  0.140  0.465  1.0
  Cl  Cl27  1  0.071  0.089  0.825  1.0
  Cl  Cl28  1  0.018  0.929  0.159  1.0
  Cl  Cl29  1  0.911  0.982  0.492  1.0
  Cl  Cl30  1  0.346  0.081  0.137  1.0
  Cl  Cl31  1  0.734  0.654  0.470  1.0
  Cl  Cl32  1  0.919  0.266  0.803  1.0
  Cl  Cl33  1  0.420  0.450  0.486  1.0
  Cl  Cl34  1  0.029  0.580  0.819  1.0
  Cl  Cl35  1  0.550  0.971  0.153  1.0
  Cl  Cl36  1  0.392  0.767  0.861  1.0
  Cl  Cl37  1  0.233  0.625  0.528  1.0
  Cl  Cl38  1  0.375  0.608  0.194  1.0
  Cl  Cl39  1  0.692  0.791  0.156  1.0
  Cl  Cl40  1  0.209  0.901  0.823  1.0
  Cl  Cl41  1  0.099  0.308  0.489  1.0
  Cl  Cl42  1  0.558  0.276  0.419  1.0
  Cl  Cl43  1  0.724  0.282  0.085  1.0
  Cl  Cl44  1  0.718  0.442  0.752  1.0
[/CIF]
.