The material described by Tl10Hg3Cl16 crystallizes in the tetragonal I4/m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to two equivalent Cl(4) and four equivalent Cl(3) atoms. In the second Hg site, Hg(2) is bonded in a tetrahedral geometry to four equivalent Cl(2) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Cl(1), one Cl(2), and one Cl(3) atom. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Cl(1) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a single-bond geometry to one Hg(1) atom. In the second Cl site, Cl(1) is bonded in a distorted square pyramidal geometry to one Tl(2) and four equivalent Tl(1) atoms. In the third Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Hg(2) and one Tl(1) atom. In the fourth Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Hg(1) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl10Hg3Cl16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.388
_cell_length_b   13.389
_cell_length_c   13.389
_cell_angle_alpha   143.165
_cell_angle_beta   143.165
_cell_angle_gamma   53.078
_symmetry_Int_Tables_number   1
_cell_volume   857.281
_cell_formula_units_Z   1
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  0.922  0.455  0.199  1.0
  Tl  Tl1  1  0.455  0.256  0.533  1.0
  Tl  Tl2  1  0.744  0.277  0.199  1.0
  Tl  Tl3  1  0.734  0.734  0.000  1.0
  Tl  Tl4  1  0.078  0.545  0.801  1.0
  Tl  Tl5  1  0.545  0.744  0.467  1.0
  Tl  Tl6  1  0.277  0.078  0.533  1.0
  Tl  Tl7  1  0.723  0.922  0.467  1.0
  Tl  Tl8  1  0.266  0.266  1.000  1.0
  Tl  Tl9  1  0.256  0.723  0.801  1.0
  Hg  Hg10  1  1.000  0.000  1.000  1.0
  Hg  Hg11  1  0.250  0.750  0.500  1.0
  Hg  Hg12  1  0.750  0.250  0.500  1.0
  Cl  Cl13  1  0.399  0.399  1.000  1.0
  Cl  Cl14  1  0.649  0.480  0.499  1.0
  Cl  Cl15  1  0.326  0.851  0.177  1.0
  Cl  Cl16  1  0.019  0.850  0.499  1.0
  Cl  Cl17  1  0.480  0.981  0.831  1.0
  Cl  Cl18  1  0.150  0.649  0.169  1.0
  Cl  Cl19  1  0.850  0.351  0.831  1.0
  Cl  Cl20  1  0.520  0.019  0.169  1.0
  Cl  Cl21  1  0.351  0.520  0.501  1.0
  Cl  Cl22  1  0.099  0.099  1.000  1.0
  Cl  Cl23  1  0.851  0.674  0.526  1.0
  Cl  Cl24  1  0.674  0.149  0.823  1.0
  Cl  Cl25  1  0.981  0.150  0.501  1.0
  Cl  Cl26  1  0.601  0.601  0.000  1.0
  Cl  Cl27  1  0.149  0.326  0.474  1.0
  Cl  Cl28  1  0.901  0.901  1.000  1.0
[/CIF]
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The material described by Tl10Hg3Cl16 crystallizes in the tetragonal I4/m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to two equivalent Cl(4) and four equivalent Cl(3) atoms. In the second Hg site, Hg(2) is bonded in a tetrahedral geometry to four equivalent Cl(2) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Cl(1), one Cl(2), and one Cl(3) atom. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Cl(1) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a single-bond geometry to one Hg(1) atom. In the second Cl site, Cl(1) is bonded in a distorted square pyramidal geometry to one Tl(2) and four equivalent Tl(1) atoms. In the third Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Hg(2) and one Tl(1) atom. In the fourth Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Hg(1) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl10Hg3Cl16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.388
_cell_length_b   13.389
_cell_length_c   13.389
_cell_angle_alpha   143.165
_cell_angle_beta   143.165
_cell_angle_gamma   53.078
_symmetry_Int_Tables_number   1
_cell_volume   857.281
_cell_formula_units_Z   1
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  0.922  0.455  0.199  1.0
  Tl  Tl1  1  0.455  0.256  0.533  1.0
  Tl  Tl2  1  0.744  0.277  0.199  1.0
  Tl  Tl3  1  0.734  0.734  0.000  1.0
  Tl  Tl4  1  0.078  0.545  0.801  1.0
  Tl  Tl5  1  0.545  0.744  0.467  1.0
  Tl  Tl6  1  0.277  0.078  0.533  1.0
  Tl  Tl7  1  0.723  0.922  0.467  1.0
  Tl  Tl8  1  0.266  0.266  1.000  1.0
  Tl  Tl9  1  0.256  0.723  0.801  1.0
  Hg  Hg10  1  1.000  0.000  1.000  1.0
  Hg  Hg11  1  0.250  0.750  0.500  1.0
  Hg  Hg12  1  0.750  0.250  0.500  1.0
  Cl  Cl13  1  0.399  0.399  1.000  1.0
  Cl  Cl14  1  0.649  0.480  0.499  1.0
  Cl  Cl15  1  0.326  0.851  0.177  1.0
  Cl  Cl16  1  0.019  0.850  0.499  1.0
  Cl  Cl17  1  0.480  0.981  0.831  1.0
  Cl  Cl18  1  0.150  0.649  0.169  1.0
  Cl  Cl19  1  0.850  0.351  0.831  1.0
  Cl  Cl20  1  0.520  0.019  0.169  1.0
  Cl  Cl21  1  0.351  0.520  0.501  1.0
  Cl  Cl22  1  0.099  0.099  1.000  1.0
  Cl  Cl23  1  0.851  0.674  0.526  1.0
  Cl  Cl24  1  0.674  0.149  0.823  1.0
  Cl  Cl25  1  0.981  0.150  0.501  1.0
  Cl  Cl26  1  0.601  0.601  0.000  1.0
  Cl  Cl27  1  0.149  0.326  0.474  1.0
  Cl  Cl28  1  0.901  0.901  1.000  1.0
[/CIF]
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