The crystal structure described by Ag3In3(HgTe4)2 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form AgTe4 tetrahedra that share corners with two equivalent Ag(2)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, corners with two equivalent In(2)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. In the second Ag site, Ag(2) is bonded to four equivalent Te(2) atoms to form AgTe4 tetrahedra that share corners with four equivalent Ag(1)Te4 tetrahedra, corners with four equivalent In(1)Te4 tetrahedra, and corners with four equivalent In(2)Te4 tetrahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Te(1) atoms to form HgTe4 tetrahedra that share corners with four equivalent Ag(1)Te4 tetrahedra, corners with four equivalent Hg(2)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. In the second Hg site, Hg(2) is bonded to four equivalent Te(1) atoms to form HgTe4 tetrahedra that share corners with four equivalent Ag(1)Te4 tetrahedra, corners with four equivalent Hg(1)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. There are two inequivalent In sites. In the first In site, 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 Ag(2)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, corners with two equivalent In(2)Te4 tetrahedra, and corners with four equivalent Ag(1)Te4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Te(2) atoms to form InTe4 tetrahedra that share corners with four equivalent Ag(1)Te4 tetrahedra, corners with four equivalent Ag(2)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Ag(1), one Hg(1), one Hg(2), and one In(1) atom to form TeInAgHg2 tetrahedra that share corners with four equivalent Te(2)In2Ag2 tetrahedra and corners with eight equivalent Te(1)InAgHg2 tetrahedra. In the second Te site, Te(2) is bonded to one Ag(1), one Ag(2), one In(1), and one In(2) atom to form TeIn2Ag2 tetrahedra that share corners with four equivalent Te(1)InAgHg2 tetrahedra and corners with eight equivalent Te(2)In2Ag2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_In3Ag3(HgTe4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.620
_cell_length_b   6.620
_cell_length_c   13.006
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   570.057
_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  0.500  0.000  0.249  1.0
  In  In1  1  0.000  0.500  0.751  1.0
  In  In2  1  0.500  0.500  0.000  1.0
  Ag  Ag3  1  0.000  0.500  0.249  1.0
  Ag  Ag4  1  0.500  0.000  0.751  1.0
  Ag  Ag5  1  0.000  0.000  0.000  1.0
  Hg  Hg6  1  0.500  0.500  0.500  1.0
  Hg  Hg7  1  0.000  0.000  0.500  1.0
  Te  Te8  1  0.754  0.252  0.372  1.0
  Te  Te9  1  0.249  0.756  0.875  1.0
  Te  Te10  1  0.246  0.748  0.372  1.0
  Te  Te11  1  0.751  0.244  0.875  1.0
  Te  Te12  1  0.244  0.249  0.125  1.0
  Te  Te13  1  0.748  0.754  0.628  1.0
  Te  Te14  1  0.756  0.751  0.125  1.0
  Te  Te15  1  0.252  0.246  0.628  1.0
[/CIF]
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The crystal structure described by Ag3In3(HgTe4)2 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form AgTe4 tetrahedra that share corners with two equivalent Ag(2)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, corners with two equivalent In(2)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. In the second Ag site, Ag(2) is bonded to four equivalent Te(2) atoms to form AgTe4 tetrahedra that share corners with four equivalent Ag(1)Te4 tetrahedra, corners with four equivalent In(1)Te4 tetrahedra, and corners with four equivalent In(2)Te4 tetrahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Te(1) atoms to form HgTe4 tetrahedra that share corners with four equivalent Ag(1)Te4 tetrahedra, corners with four equivalent Hg(2)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. In the second Hg site, Hg(2) is bonded to four equivalent Te(1) atoms to form HgTe4 tetrahedra that share corners with four equivalent Ag(1)Te4 tetrahedra, corners with four equivalent Hg(1)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. There are two inequivalent In sites. In the first In site, 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 Ag(2)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, corners with two equivalent In(2)Te4 tetrahedra, and corners with four equivalent Ag(1)Te4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Te(2) atoms to form InTe4 tetrahedra that share corners with four equivalent Ag(1)Te4 tetrahedra, corners with four equivalent Ag(2)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Ag(1), one Hg(1), one Hg(2), and one In(1) atom to form TeInAgHg2 tetrahedra that share corners with four equivalent Te(2)In2Ag2 tetrahedra and corners with eight equivalent Te(1)InAgHg2 tetrahedra. In the second Te site, Te(2) is bonded to one Ag(1), one Ag(2), one In(1), and one In(2) atom to form TeIn2Ag2 tetrahedra that share corners with four equivalent Te(1)InAgHg2 tetrahedra and corners with eight equivalent Te(2)In2Ag2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_In3Ag3(HgTe4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.620
_cell_length_b   6.620
_cell_length_c   13.006
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   570.057
_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  0.500  0.000  0.249  1.0
  In  In1  1  0.000  0.500  0.751  1.0
  In  In2  1  0.500  0.500  0.000  1.0
  Ag  Ag3  1  0.000  0.500  0.249  1.0
  Ag  Ag4  1  0.500  0.000  0.751  1.0
  Ag  Ag5  1  0.000  0.000  0.000  1.0
  Hg  Hg6  1  0.500  0.500  0.500  1.0
  Hg  Hg7  1  0.000  0.000  0.500  1.0
  Te  Te8  1  0.754  0.252  0.372  1.0
  Te  Te9  1  0.249  0.756  0.875  1.0
  Te  Te10  1  0.246  0.748  0.372  1.0
  Te  Te11  1  0.751  0.244  0.875  1.0
  Te  Te12  1  0.244  0.249  0.125  1.0
  Te  Te13  1  0.748  0.754  0.628  1.0
  Te  Te14  1  0.756  0.751  0.125  1.0
  Te  Te15  1  0.252  0.246  0.628  1.0
[/CIF]
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