The material described by Ag2In2GeS6 crystallizes in the monoclinic Cc space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted AgS4 tetrahedra that share corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent In(1)S4 tetrahedra, corners with three equivalent In(2)S4 tetrahedra, and corners with two equivalent Ag(2)S4 trigonal pyramids. In the second Ag site, Ag(2) is bonded to one S(1), one S(3), one S(5), and one S(6) atom to form AgS4 trigonal pyramids that share corners with two equivalent Ag(1)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent In(1)S4 tetrahedra, and corners with three equivalent In(2)S4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form InS4 tetrahedra that share corners with two equivalent In(2)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Ag(1)S4 tetrahedra, and corners with three equivalent Ag(2)S4 trigonal pyramids. In the second In site, In(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form InS4 tetrahedra that share corners with two equivalent In(1)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Ag(1)S4 tetrahedra, and corners with three equivalent Ag(2)S4 trigonal pyramids. Ge(1) is bonded to one S(2), one S(4), one S(5), and one S(6) atom to form GeS4 tetrahedra that share corners with two equivalent Ag(1)S4 tetrahedra, corners with two equivalent In(1)S4 tetrahedra, corners with two equivalent In(2)S4 tetrahedra, and corners with two equivalent Ag(2)S4 trigonal pyramids. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ag(1), one Ag(2), one In(1), and one In(2) atom to form corner-sharing SIn2Ag2 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Ag(1), one In(1), and one Ge(1) atom. In the third S site, S(3) is bonded to one Ag(1), one Ag(2), one In(1), and one In(2) atom to form corner-sharing SIn2Ag2 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Ag(1), one In(2), and one Ge(1) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Ag(2), one In(1), and one Ge(1) atom. In the sixth S site, S(6) is bonded in a trigonal non-coplanar geometry to one Ag(2), one In(2), and one Ge(1) atom. is represented by the CIF card [CIF]
data_In2Ag2GeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.229
_cell_length_b   7.229
_cell_length_c   12.413
_cell_angle_alpha   73.267
_cell_angle_beta   73.267
_cell_angle_gamma   61.473
_symmetry_Int_Tables_number   1
_cell_volume   537.005
_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
  In  In0  1  0.678  0.493  0.560  1.0
  In  In1  1  0.826  0.703  0.755  1.0
  In  In2  1  0.703  0.826  0.255  1.0
  In  In3  1  0.493  0.678  0.060  1.0
  Ag  Ag4  1  0.187  0.018  0.757  1.0
  Ag  Ag5  1  0.191  0.610  0.412  1.0
  Ag  Ag6  1  0.610  0.191  0.912  1.0
  Ag  Ag7  1  0.018  0.187  0.257  1.0
  Ge  Ge8  1  0.063  0.599  0.999  1.0
  Ge  Ge9  1  0.599  0.063  0.499  1.0
  S  S10  1  0.486  0.934  0.872  1.0
  S  S11  1  0.403  0.881  0.555  1.0
  S  S12  1  0.830  0.358  0.742  1.0
  S  S13  1  0.157  0.651  0.810  1.0
  S  S14  1  0.404  0.361  0.575  1.0
  S  S15  1  0.361  0.404  0.075  1.0
  S  S16  1  0.881  0.403  0.055  1.0
  S  S17  1  0.651  0.157  0.310  1.0
  S  S18  1  0.358  0.830  0.242  1.0
  S  S19  1  0.934  0.486  0.372  1.0
  S  S20  1  0.913  0.897  0.556  1.0
  S  S21  1  0.897  0.913  0.056  1.0
[/CIF]
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The material described by Ag2In2GeS6 crystallizes in the monoclinic Cc space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted AgS4 tetrahedra that share corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent In(1)S4 tetrahedra, corners with three equivalent In(2)S4 tetrahedra, and corners with two equivalent Ag(2)S4 trigonal pyramids. In the second Ag site, Ag(2) is bonded to one S(1), one S(3), one S(5), and one S(6) atom to form AgS4 trigonal pyramids that share corners with two equivalent Ag(1)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent In(1)S4 tetrahedra, and corners with three equivalent In(2)S4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form InS4 tetrahedra that share corners with two equivalent In(2)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Ag(1)S4 tetrahedra, and corners with three equivalent Ag(2)S4 trigonal pyramids. In the second In site, In(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form InS4 tetrahedra that share corners with two equivalent In(1)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Ag(1)S4 tetrahedra, and corners with three equivalent Ag(2)S4 trigonal pyramids. Ge(1) is bonded to one S(2), one S(4), one S(5), and one S(6) atom to form GeS4 tetrahedra that share corners with two equivalent Ag(1)S4 tetrahedra, corners with two equivalent In(1)S4 tetrahedra, corners with two equivalent In(2)S4 tetrahedra, and corners with two equivalent Ag(2)S4 trigonal pyramids. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ag(1), one Ag(2), one In(1), and one In(2) atom to form corner-sharing SIn2Ag2 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Ag(1), one In(1), and one Ge(1) atom. In the third S site, S(3) is bonded to one Ag(1), one Ag(2), one In(1), and one In(2) atom to form corner-sharing SIn2Ag2 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Ag(1), one In(2), and one Ge(1) atom. In the fifth S site, S(5) is bonded in a trigonal non-coplanar geometry to one Ag(2), one In(1), and one Ge(1) atom. In the sixth S site, S(6) is bonded in a trigonal non-coplanar geometry to one Ag(2), one In(2), and one Ge(1) atom. is represented by the CIF card [CIF]
data_In2Ag2GeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.229
_cell_length_b   7.229
_cell_length_c   12.413
_cell_angle_alpha   73.267
_cell_angle_beta   73.267
_cell_angle_gamma   61.473
_symmetry_Int_Tables_number   1
_cell_volume   537.005
_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
  In  In0  1  0.678  0.493  0.560  1.0
  In  In1  1  0.826  0.703  0.755  1.0
  In  In2  1  0.703  0.826  0.255  1.0
  In  In3  1  0.493  0.678  0.060  1.0
  Ag  Ag4  1  0.187  0.018  0.757  1.0
  Ag  Ag5  1  0.191  0.610  0.412  1.0
  Ag  Ag6  1  0.610  0.191  0.912  1.0
  Ag  Ag7  1  0.018  0.187  0.257  1.0
  Ge  Ge8  1  0.063  0.599  0.999  1.0
  Ge  Ge9  1  0.599  0.063  0.499  1.0
  S  S10  1  0.486  0.934  0.872  1.0
  S  S11  1  0.403  0.881  0.555  1.0
  S  S12  1  0.830  0.358  0.742  1.0
  S  S13  1  0.157  0.651  0.810  1.0
  S  S14  1  0.404  0.361  0.575  1.0
  S  S15  1  0.361  0.404  0.075  1.0
  S  S16  1  0.881  0.403  0.055  1.0
  S  S17  1  0.651  0.157  0.310  1.0
  S  S18  1  0.358  0.830  0.242  1.0
  S  S19  1  0.934  0.486  0.372  1.0
  S  S20  1  0.913  0.897  0.556  1.0
  S  S21  1  0.897  0.913  0.056  1.0
[/CIF]
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