The structure described by Hg5In2Te8 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Te(2) atoms to form HgTe4 tetrahedra that share corners with four equivalent In(1)Te4 tetrahedra and corners with eight equivalent Hg(2)Te4 tetrahedra. In the second Hg site, Hg(2) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form HgTe4 tetrahedra that share corners with two equivalent Hg(1)Te4 tetrahedra, corners with four equivalent Hg(2)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. In(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form InTe4 tetrahedra that share corners with two equivalent Hg(1)Te4 tetrahedra and corners with eight equivalent Hg(2)Te4 tetrahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg(2) and one In(1) atom. In the second Te site, Te(2) is bonded to one Hg(1), two equivalent Hg(2), and one In(1) atom to form corner-sharing TeInHg3 tetrahedra. is represented by the CIF file [CIF]
data_In2Hg5Te8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.098
_cell_length_b   9.098
_cell_length_c   9.098
_cell_angle_alpha   119.543
_cell_angle_beta   119.543
_cell_angle_gamma   90.794
_symmetry_Int_Tables_number   1
_cell_volume   536.137
_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
  In  In0  1  0.246  0.246  0.000  1.0
  In  In1  1  0.754  0.754  0.000  1.0
  Hg  Hg2  1  0.250  0.750  0.500  1.0
  Hg  Hg3  1  0.227  0.773  0.000  1.0
  Hg  Hg4  1  0.773  0.227  0.000  1.0
  Hg  Hg5  1  0.227  0.227  0.454  1.0
  Hg  Hg6  1  0.773  0.773  0.546  1.0
  Te  Te7  1  0.413  0.142  0.271  1.0
  Te  Te8  1  0.871  0.142  0.729  1.0
  Te  Te9  1  0.858  0.129  0.271  1.0
  Te  Te10  1  0.858  0.587  0.729  1.0
  Te  Te11  1  0.868  0.620  0.248  1.0
  Te  Te12  1  0.371  0.620  0.752  1.0
  Te  Te13  1  0.380  0.629  0.248  1.0
  Te  Te14  1  0.380  0.132  0.752  1.0
[/CIF]
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The structure described by Hg5In2Te8 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Te(2) atoms to form HgTe4 tetrahedra that share corners with four equivalent In(1)Te4 tetrahedra and corners with eight equivalent Hg(2)Te4 tetrahedra. In the second Hg site, Hg(2) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form HgTe4 tetrahedra that share corners with two equivalent Hg(1)Te4 tetrahedra, corners with four equivalent Hg(2)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. In(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form InTe4 tetrahedra that share corners with two equivalent Hg(1)Te4 tetrahedra and corners with eight equivalent Hg(2)Te4 tetrahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg(2) and one In(1) atom. In the second Te site, Te(2) is bonded to one Hg(1), two equivalent Hg(2), and one In(1) atom to form corner-sharing TeInHg3 tetrahedra. is represented by the CIF file [CIF]
data_In2Hg5Te8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.098
_cell_length_b   9.098
_cell_length_c   9.098
_cell_angle_alpha   119.543
_cell_angle_beta   119.543
_cell_angle_gamma   90.794
_symmetry_Int_Tables_number   1
_cell_volume   536.137
_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
  In  In0  1  0.246  0.246  0.000  1.0
  In  In1  1  0.754  0.754  0.000  1.0
  Hg  Hg2  1  0.250  0.750  0.500  1.0
  Hg  Hg3  1  0.227  0.773  0.000  1.0
  Hg  Hg4  1  0.773  0.227  0.000  1.0
  Hg  Hg5  1  0.227  0.227  0.454  1.0
  Hg  Hg6  1  0.773  0.773  0.546  1.0
  Te  Te7  1  0.413  0.142  0.271  1.0
  Te  Te8  1  0.871  0.142  0.729  1.0
  Te  Te9  1  0.858  0.129  0.271  1.0
  Te  Te10  1  0.858  0.587  0.729  1.0
  Te  Te11  1  0.868  0.620  0.248  1.0
  Te  Te12  1  0.371  0.620  0.752  1.0
  Te  Te13  1  0.380  0.629  0.248  1.0
  Te  Te14  1  0.380  0.132  0.752  1.0
[/CIF]
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