The material structure described by Tl(Hg3(SeBr)2)2Br crystallizes in the tetragonal I4/m space group. The structure consists of four 7440-28-0 atoms and four hydrogen bromide atoms inside a Hg3(SeBr)2 framework. In the Hg3(SeBr)2 framework, there are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se(1), one Br(3), and one Br(4) atom. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to two equivalent Se(1), one Br(3), and one Br(4) atom. Se(1) is bonded in a distorted T-shaped geometry to one Hg(2) and two equivalent Hg(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(3) is bonded in a 3-coordinate geometry to one Hg(2) and two equivalent Hg(1) atoms. In the second Br site, Br(4) is bonded in a 3-coordinate geometry to one Hg(2) and two equivalent Hg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlHg6Se4Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.491
_cell_length_b   11.491
_cell_length_c   11.491
_cell_angle_alpha   99.002
_cell_angle_beta   99.002
_cell_angle_gamma   133.397
_symmetry_Int_Tables_number   1
_cell_volume   1012.588
_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
  Tl  Tl0  1  0.750  0.250  0.500  1.0
  Tl  Tl1  1  0.250  0.750  0.500  1.0
  Hg  Hg2  1  0.223  0.086  0.784  1.0
  Hg  Hg3  1  0.302  0.439  0.216  1.0
  Hg  Hg4  1  0.439  0.223  0.137  1.0
  Hg  Hg5  1  0.086  0.302  0.863  1.0
  Hg  Hg6  1  0.777  0.914  0.216  1.0
  Hg  Hg7  1  0.698  0.561  0.784  1.0
  Hg  Hg8  1  0.561  0.777  0.863  1.0
  Hg  Hg9  1  0.914  0.698  0.137  1.0
  Hg  Hg10  1  0.761  0.864  0.624  1.0
  Hg  Hg11  1  0.239  0.136  0.376  1.0
  Hg  Hg12  1  0.136  0.761  0.897  1.0
  Hg  Hg13  1  0.864  0.239  0.103  1.0
  Se  Se14  1  0.073  0.147  0.666  1.0
  Se  Se15  1  0.481  0.407  0.334  1.0
  Se  Se16  1  0.407  0.073  0.926  1.0
  Se  Se17  1  0.147  0.481  0.074  1.0
  Se  Se18  1  0.927  0.853  0.334  1.0
  Se  Se19  1  0.519  0.593  0.666  1.0
  Se  Se20  1  0.593  0.927  0.074  1.0
  Se  Se21  1  0.853  0.519  0.926  1.0
  Br  Br22  1  0.500  0.500  0.000  1.0
  Br  Br23  1  0.000  0.000  0.000  1.0
  Br  Br24  1  0.570  0.832  0.401  1.0
  Br  Br25  1  0.430  0.168  0.599  1.0
  Br  Br26  1  0.168  0.570  0.738  1.0
  Br  Br27  1  0.832  0.430  0.262  1.0
  Br  Br28  1  0.933  0.688  0.621  1.0
  Br  Br29  1  0.067  0.312  0.379  1.0
  Br  Br30  1  0.312  0.933  0.246  1.0
  Br  Br31  1  0.688  0.067  0.754  1.0
[/CIF]
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The material structure described by Tl(Hg3(SeBr)2)2Br crystallizes in the tetragonal I4/m space group. The structure consists of four 7440-28-0 atoms and four hydrogen bromide atoms inside a Hg3(SeBr)2 framework. In the Hg3(SeBr)2 framework, there are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se(1), one Br(3), and one Br(4) atom. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to two equivalent Se(1), one Br(3), and one Br(4) atom. Se(1) is bonded in a distorted T-shaped geometry to one Hg(2) and two equivalent Hg(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(3) is bonded in a 3-coordinate geometry to one Hg(2) and two equivalent Hg(1) atoms. In the second Br site, Br(4) is bonded in a 3-coordinate geometry to one Hg(2) and two equivalent Hg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlHg6Se4Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.491
_cell_length_b   11.491
_cell_length_c   11.491
_cell_angle_alpha   99.002
_cell_angle_beta   99.002
_cell_angle_gamma   133.397
_symmetry_Int_Tables_number   1
_cell_volume   1012.588
_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
  Tl  Tl0  1  0.750  0.250  0.500  1.0
  Tl  Tl1  1  0.250  0.750  0.500  1.0
  Hg  Hg2  1  0.223  0.086  0.784  1.0
  Hg  Hg3  1  0.302  0.439  0.216  1.0
  Hg  Hg4  1  0.439  0.223  0.137  1.0
  Hg  Hg5  1  0.086  0.302  0.863  1.0
  Hg  Hg6  1  0.777  0.914  0.216  1.0
  Hg  Hg7  1  0.698  0.561  0.784  1.0
  Hg  Hg8  1  0.561  0.777  0.863  1.0
  Hg  Hg9  1  0.914  0.698  0.137  1.0
  Hg  Hg10  1  0.761  0.864  0.624  1.0
  Hg  Hg11  1  0.239  0.136  0.376  1.0
  Hg  Hg12  1  0.136  0.761  0.897  1.0
  Hg  Hg13  1  0.864  0.239  0.103  1.0
  Se  Se14  1  0.073  0.147  0.666  1.0
  Se  Se15  1  0.481  0.407  0.334  1.0
  Se  Se16  1  0.407  0.073  0.926  1.0
  Se  Se17  1  0.147  0.481  0.074  1.0
  Se  Se18  1  0.927  0.853  0.334  1.0
  Se  Se19  1  0.519  0.593  0.666  1.0
  Se  Se20  1  0.593  0.927  0.074  1.0
  Se  Se21  1  0.853  0.519  0.926  1.0
  Br  Br22  1  0.500  0.500  0.000  1.0
  Br  Br23  1  0.000  0.000  0.000  1.0
  Br  Br24  1  0.570  0.832  0.401  1.0
  Br  Br25  1  0.430  0.168  0.599  1.0
  Br  Br26  1  0.168  0.570  0.738  1.0
  Br  Br27  1  0.832  0.430  0.262  1.0
  Br  Br28  1  0.933  0.688  0.621  1.0
  Br  Br29  1  0.067  0.312  0.379  1.0
  Br  Br30  1  0.312  0.933  0.246  1.0
  Br  Br31  1  0.688  0.067  0.754  1.0
[/CIF]
.