The material described by Ag3SI crystallizes in the triclinic P1 space group. There are six inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(1), and one I(2) atom. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(1), and one I(2) atom. In the third Ag site, Ag(3) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(1), and one I(2) atom. In the fourth Ag site, Ag(4) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(1), and one I(2) atom. In the fifth Ag site, Ag(5) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(1), and one I(2) atom. In the sixth Ag site, Ag(6) is bonded in a distorted see-saw-like geometry to one S(1), one S(2), one I(1), and one I(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ag(1), one Ag(2), one Ag(3), one Ag(4), one Ag(5), and one Ag(6) atom to form corner-sharing SAg6 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the second S site, S(2) is bonded to one Ag(1), one Ag(2), one Ag(3), one Ag(4), one Ag(5), and one Ag(6) atom to form corner-sharing SAg6 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to one Ag(1), one Ag(2), one Ag(3), one Ag(4), one Ag(5), and one Ag(6) atom. In the second I site, I(2) is bonded in a 6-coordinate geometry to one Ag(1), one Ag(2), one Ag(3), one Ag(4), one Ag(5), and one Ag(6) atom. is represented by the CIF card [CIF]
data_Ag3SI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.152
_cell_length_b   7.094
_cell_length_c   7.011
_cell_angle_alpha   58.883
_cell_angle_beta   43.459
_cell_angle_gamma   44.644
_symmetry_Int_Tables_number   1
_cell_volume   244.031
_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
  Ag  Ag0  1  0.067  0.499  0.003  1.0
  Ag  Ag1  1  0.052  0.384  0.493  1.0
  Ag  Ag2  1  0.544  0.009  0.498  1.0
  Ag  Ag3  1  0.576  0.490  0.005  1.0
  Ag  Ag4  1  0.436  0.616  0.495  1.0
  Ag  Ag5  1  0.939  0.008  0.492  1.0
  S  S6  1  0.234  0.504  0.503  1.0
  S  S7  1  0.731  0.511  0.505  1.0
  I  I8  1  0.009  1.000  0.998  1.0
  I  I9  1  0.509  0.001  0.997  1.0
[/CIF]
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The material described by Ag3SI crystallizes in the triclinic P1 space group. There are six inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(1), and one I(2) atom. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(1), and one I(2) atom. In the third Ag site, Ag(3) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(1), and one I(2) atom. In the fourth Ag site, Ag(4) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(1), and one I(2) atom. In the fifth Ag site, Ag(5) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(1), and one I(2) atom. In the sixth Ag site, Ag(6) is bonded in a distorted see-saw-like geometry to one S(1), one S(2), one I(1), and one I(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ag(1), one Ag(2), one Ag(3), one Ag(4), one Ag(5), and one Ag(6) atom to form corner-sharing SAg6 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the second S site, S(2) is bonded to one Ag(1), one Ag(2), one Ag(3), one Ag(4), one Ag(5), and one Ag(6) atom to form corner-sharing SAg6 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to one Ag(1), one Ag(2), one Ag(3), one Ag(4), one Ag(5), and one Ag(6) atom. In the second I site, I(2) is bonded in a 6-coordinate geometry to one Ag(1), one Ag(2), one Ag(3), one Ag(4), one Ag(5), and one Ag(6) atom. is represented by the CIF card [CIF]
data_Ag3SI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.152
_cell_length_b   7.094
_cell_length_c   7.011
_cell_angle_alpha   58.883
_cell_angle_beta   43.459
_cell_angle_gamma   44.644
_symmetry_Int_Tables_number   1
_cell_volume   244.031
_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
  Ag  Ag0  1  0.067  0.499  0.003  1.0
  Ag  Ag1  1  0.052  0.384  0.493  1.0
  Ag  Ag2  1  0.544  0.009  0.498  1.0
  Ag  Ag3  1  0.576  0.490  0.005  1.0
  Ag  Ag4  1  0.436  0.616  0.495  1.0
  Ag  Ag5  1  0.939  0.008  0.492  1.0
  S  S6  1  0.234  0.504  0.503  1.0
  S  S7  1  0.731  0.511  0.505  1.0
  I  I8  1  0.009  1.000  0.998  1.0
  I  I9  1  0.509  0.001  0.997  1.0
[/CIF]
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