The compound described by Cs2TlHCl5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cl(2), two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(1) atoms. Tl(1) is bonded in an octahedral geometry to one H(1), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(1) atoms. H(1) is bonded in a single-bond geometry to one Tl(1) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Tl(1) atom. In the second Cl site, Cl(1) is bonded to four equivalent Cs(1) and one Tl(1) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl square pyramids. In the third Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Tl(1) atom. In the fourth Cl site, Cl(3) is bonded to four equivalent Cs(1) and one Tl(1) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl square pyramids. is represented by the CIF file [CIF]
data_Cs2TlHCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.571
_cell_length_b   11.209
_cell_length_c   14.660
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1244.177
_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
  Cs  Cs0  1  0.816  0.497  0.863  1.0
  Cs  Cs1  1  0.184  0.503  0.137  1.0
  Cs  Cs2  1  0.316  0.503  0.637  1.0
  Cs  Cs3  1  0.184  0.997  0.137  1.0
  Cs  Cs4  1  0.684  0.497  0.363  1.0
  Cs  Cs5  1  0.816  0.003  0.863  1.0
  Cs  Cs6  1  0.684  0.003  0.363  1.0
  Cs  Cs7  1  0.316  0.997  0.637  1.0
  Tl  Tl8  1  0.789  0.750  0.622  1.0
  Tl  Tl9  1  0.211  0.250  0.378  1.0
  Tl  Tl10  1  0.289  0.250  0.878  1.0
  Tl  Tl11  1  0.711  0.750  0.122  1.0
  H  H12  1  0.952  0.750  0.532  1.0
  H  H13  1  0.048  0.250  0.468  1.0
  H  H14  1  0.452  0.250  0.968  1.0
  H  H15  1  0.548  0.750  0.032  1.0
  Cl  Cl16  1  0.810  0.514  0.608  1.0
  Cl  Cl17  1  0.190  0.486  0.392  1.0
  Cl  Cl18  1  0.310  0.486  0.892  1.0
  Cl  Cl19  1  0.190  0.014  0.392  1.0
  Cl  Cl20  1  0.690  0.514  0.108  1.0
  Cl  Cl21  1  0.810  0.986  0.608  1.0
  Cl  Cl22  1  0.690  0.986  0.108  1.0
  Cl  Cl23  1  0.310  0.014  0.892  1.0
  Cl  Cl24  1  0.577  0.750  0.751  1.0
  Cl  Cl25  1  0.423  0.250  0.249  1.0
  Cl  Cl26  1  0.077  0.250  0.749  1.0
  Cl  Cl27  1  0.923  0.750  0.251  1.0
  Cl  Cl28  1  0.536  0.750  0.497  1.0
  Cl  Cl29  1  0.464  0.250  0.503  1.0
  Cl  Cl30  1  0.036  0.250  0.003  1.0
  Cl  Cl31  1  0.964  0.750  0.997  1.0
  Cl  Cl32  1  0.070  0.750  0.729  1.0
  Cl  Cl33  1  0.930  0.250  0.271  1.0
  Cl  Cl34  1  0.570  0.250  0.771  1.0
  Cl  Cl35  1  0.430  0.750  0.229  1.0
[/CIF]
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The compound described by Cs2TlHCl5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cl(2), two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(1) atoms. Tl(1) is bonded in an octahedral geometry to one H(1), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(1) atoms. H(1) is bonded in a single-bond geometry to one Tl(1) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Tl(1) atom. In the second Cl site, Cl(1) is bonded to four equivalent Cs(1) and one Tl(1) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl square pyramids. In the third Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Tl(1) atom. In the fourth Cl site, Cl(3) is bonded to four equivalent Cs(1) and one Tl(1) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl square pyramids. is represented by the CIF file [CIF]
data_Cs2TlHCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.571
_cell_length_b   11.209
_cell_length_c   14.660
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1244.177
_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
  Cs  Cs0  1  0.816  0.497  0.863  1.0
  Cs  Cs1  1  0.184  0.503  0.137  1.0
  Cs  Cs2  1  0.316  0.503  0.637  1.0
  Cs  Cs3  1  0.184  0.997  0.137  1.0
  Cs  Cs4  1  0.684  0.497  0.363  1.0
  Cs  Cs5  1  0.816  0.003  0.863  1.0
  Cs  Cs6  1  0.684  0.003  0.363  1.0
  Cs  Cs7  1  0.316  0.997  0.637  1.0
  Tl  Tl8  1  0.789  0.750  0.622  1.0
  Tl  Tl9  1  0.211  0.250  0.378  1.0
  Tl  Tl10  1  0.289  0.250  0.878  1.0
  Tl  Tl11  1  0.711  0.750  0.122  1.0
  H  H12  1  0.952  0.750  0.532  1.0
  H  H13  1  0.048  0.250  0.468  1.0
  H  H14  1  0.452  0.250  0.968  1.0
  H  H15  1  0.548  0.750  0.032  1.0
  Cl  Cl16  1  0.810  0.514  0.608  1.0
  Cl  Cl17  1  0.190  0.486  0.392  1.0
  Cl  Cl18  1  0.310  0.486  0.892  1.0
  Cl  Cl19  1  0.190  0.014  0.392  1.0
  Cl  Cl20  1  0.690  0.514  0.108  1.0
  Cl  Cl21  1  0.810  0.986  0.608  1.0
  Cl  Cl22  1  0.690  0.986  0.108  1.0
  Cl  Cl23  1  0.310  0.014  0.892  1.0
  Cl  Cl24  1  0.577  0.750  0.751  1.0
  Cl  Cl25  1  0.423  0.250  0.249  1.0
  Cl  Cl26  1  0.077  0.250  0.749  1.0
  Cl  Cl27  1  0.923  0.750  0.251  1.0
  Cl  Cl28  1  0.536  0.750  0.497  1.0
  Cl  Cl29  1  0.464  0.250  0.503  1.0
  Cl  Cl30  1  0.036  0.250  0.003  1.0
  Cl  Cl31  1  0.964  0.750  0.997  1.0
  Cl  Cl32  1  0.070  0.750  0.729  1.0
  Cl  Cl33  1  0.930  0.250  0.271  1.0
  Cl  Cl34  1  0.570  0.250  0.771  1.0
  Cl  Cl35  1  0.430  0.750  0.229  1.0
[/CIF]
.