The compound described by Hg3TlAs2Cl3 crystallizes in the orthorhombic Pbcm space group. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted T-shaped geometry to two equivalent As(1) and one Cl(3) atom. In the second Hg site, Hg(2) is bonded to two equivalent As(1), one Cl(1), and one Cl(2) atom to form distorted HgAs2Cl2 trigonal pyramids that share corners with two equivalent As(1)Hg3As tetrahedra. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent As(1) atoms. Tl(1) is bonded in a distorted single-bond geometry to one Cl(2) atom. As(1) is bonded to one Hg(1), one Hg(2), one Hg(3), and one As(1) atom to form AsHg3As tetrahedra that share corners with three equivalent As(1)Hg3As tetrahedra and  a cornercorner with one Hg(2)As2Cl2 trigonal pyramid. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Hg(2) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to one Hg(2) and one Tl(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Hg(1) atom. is represented by the CIF file [CIF]
data_TlHg3As2Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   12.582
_cell_length_c   12.654
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1009.534
_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
  Tl  Tl0  1  0.983  0.750  0.252  1.0
  Tl  Tl1  1  0.017  0.750  0.752  1.0
  Tl  Tl2  1  0.017  0.250  0.748  1.0
  Tl  Tl3  1  0.983  0.250  0.248  1.0
  Hg  Hg4  1  0.542  0.000  0.250  1.0
  Hg  Hg5  1  0.450  0.250  0.980  1.0
  Hg  Hg6  1  0.458  0.500  0.750  1.0
  Hg  Hg7  1  0.450  0.750  0.520  1.0
  Hg  Hg8  1  0.000  0.500  0.000  1.0
  Hg  Hg9  1  0.458  0.000  0.750  1.0
  Hg  Hg10  1  0.542  0.500  0.250  1.0
  Hg  Hg11  1  0.000  0.500  0.500  1.0
  Hg  Hg12  1  0.550  0.750  0.020  1.0
  Hg  Hg13  1  0.000  0.000  0.500  1.0
  Hg  Hg14  1  0.000  0.000  0.000  1.0
  Hg  Hg15  1  0.550  0.250  0.480  1.0
  As  As16  1  0.379  0.051  0.944  1.0
  As  As17  1  0.621  0.449  0.444  1.0
  As  As18  1  0.379  0.949  0.556  1.0
  As  As19  1  0.379  0.551  0.556  1.0
  As  As20  1  0.621  0.551  0.056  1.0
  As  As21  1  0.379  0.449  0.944  1.0
  As  As22  1  0.621  0.949  0.056  1.0
  As  As23  1  0.621  0.051  0.444  1.0
  Cl  Cl24  1  0.896  0.250  0.997  1.0
  Cl  Cl25  1  0.547  0.250  0.704  1.0
  Cl  Cl26  1  0.098  0.500  0.250  1.0
  Cl  Cl27  1  0.902  0.000  0.750  1.0
  Cl  Cl28  1  0.902  0.500  0.750  1.0
  Cl  Cl29  1  0.098  0.000  0.250  1.0
  Cl  Cl30  1  0.547  0.750  0.796  1.0
  Cl  Cl31  1  0.104  0.250  0.497  1.0
  Cl  Cl32  1  0.453  0.750  0.296  1.0
  Cl  Cl33  1  0.104  0.750  0.003  1.0
  Cl  Cl34  1  0.896  0.750  0.503  1.0
  Cl  Cl35  1  0.453  0.250  0.204  1.0
[/CIF]
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The compound described by Hg3TlAs2Cl3 crystallizes in the orthorhombic Pbcm space group. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted T-shaped geometry to two equivalent As(1) and one Cl(3) atom. In the second Hg site, Hg(2) is bonded to two equivalent As(1), one Cl(1), and one Cl(2) atom to form distorted HgAs2Cl2 trigonal pyramids that share corners with two equivalent As(1)Hg3As tetrahedra. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent As(1) atoms. Tl(1) is bonded in a distorted single-bond geometry to one Cl(2) atom. As(1) is bonded to one Hg(1), one Hg(2), one Hg(3), and one As(1) atom to form AsHg3As tetrahedra that share corners with three equivalent As(1)Hg3As tetrahedra and  a cornercorner with one Hg(2)As2Cl2 trigonal pyramid. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Hg(2) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to one Hg(2) and one Tl(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Hg(1) atom. is represented by the CIF file [CIF]
data_TlHg3As2Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   12.582
_cell_length_c   12.654
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1009.534
_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
  Tl  Tl0  1  0.983  0.750  0.252  1.0
  Tl  Tl1  1  0.017  0.750  0.752  1.0
  Tl  Tl2  1  0.017  0.250  0.748  1.0
  Tl  Tl3  1  0.983  0.250  0.248  1.0
  Hg  Hg4  1  0.542  0.000  0.250  1.0
  Hg  Hg5  1  0.450  0.250  0.980  1.0
  Hg  Hg6  1  0.458  0.500  0.750  1.0
  Hg  Hg7  1  0.450  0.750  0.520  1.0
  Hg  Hg8  1  0.000  0.500  0.000  1.0
  Hg  Hg9  1  0.458  0.000  0.750  1.0
  Hg  Hg10  1  0.542  0.500  0.250  1.0
  Hg  Hg11  1  0.000  0.500  0.500  1.0
  Hg  Hg12  1  0.550  0.750  0.020  1.0
  Hg  Hg13  1  0.000  0.000  0.500  1.0
  Hg  Hg14  1  0.000  0.000  0.000  1.0
  Hg  Hg15  1  0.550  0.250  0.480  1.0
  As  As16  1  0.379  0.051  0.944  1.0
  As  As17  1  0.621  0.449  0.444  1.0
  As  As18  1  0.379  0.949  0.556  1.0
  As  As19  1  0.379  0.551  0.556  1.0
  As  As20  1  0.621  0.551  0.056  1.0
  As  As21  1  0.379  0.449  0.944  1.0
  As  As22  1  0.621  0.949  0.056  1.0
  As  As23  1  0.621  0.051  0.444  1.0
  Cl  Cl24  1  0.896  0.250  0.997  1.0
  Cl  Cl25  1  0.547  0.250  0.704  1.0
  Cl  Cl26  1  0.098  0.500  0.250  1.0
  Cl  Cl27  1  0.902  0.000  0.750  1.0
  Cl  Cl28  1  0.902  0.500  0.750  1.0
  Cl  Cl29  1  0.098  0.000  0.250  1.0
  Cl  Cl30  1  0.547  0.750  0.796  1.0
  Cl  Cl31  1  0.104  0.250  0.497  1.0
  Cl  Cl32  1  0.453  0.750  0.296  1.0
  Cl  Cl33  1  0.104  0.750  0.003  1.0
  Cl  Cl34  1  0.896  0.750  0.503  1.0
  Cl  Cl35  1  0.453  0.250  0.204  1.0
[/CIF]
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