The material described by AgCrS2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form edge-sharing CrS6 octahedra. In the second Cr site, Cr(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form edge-sharing CrS6 octahedra. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one S(1), one S(4), and two equivalent S(3) atoms. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded to one Cr(1), two equivalent Cr(2), and one Ag(2) atom to form distorted corner-sharing SCr3Ag trigonal pyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Cr(2), two equivalent Cr(1), one Ag(2), and two equivalent Ag(1) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), one Ag(1), and two equivalent Ag(2) atoms. is represented by the CIF card [CIF]
data_CrAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.501
_cell_length_b   3.502
_cell_length_c   7.157
_cell_angle_alpha   90.419
_cell_angle_beta   104.012
_cell_angle_gamma   119.214
_symmetry_Int_Tables_number   1
_cell_volume   73.479
_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
  Ag  Ag0  1  0.692  0.845  0.539  1.0
  Cr  Cr1  1  0.999  0.000  0.000  1.0
  S  S2  1  0.456  0.726  0.184  1.0
  S  S3  1  0.535  0.269  0.804  1.0
[/CIF]
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The material described by AgCrS2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form edge-sharing CrS6 octahedra. In the second Cr site, Cr(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form edge-sharing CrS6 octahedra. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one S(1), one S(4), and two equivalent S(3) atoms. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded to one Cr(1), two equivalent Cr(2), and one Ag(2) atom to form distorted corner-sharing SCr3Ag trigonal pyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Cr(2), two equivalent Cr(1), one Ag(2), and two equivalent Ag(1) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), one Ag(1), and two equivalent Ag(2) atoms. is represented by the CIF card [CIF]
data_CrAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.501
_cell_length_b   3.502
_cell_length_c   7.157
_cell_angle_alpha   90.419
_cell_angle_beta   104.012
_cell_angle_gamma   119.214
_symmetry_Int_Tables_number   1
_cell_volume   73.479
_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
  Ag  Ag0  1  0.692  0.845  0.539  1.0
  Cr  Cr1  1  0.999  0.000  0.000  1.0
  S  S2  1  0.456  0.726  0.184  1.0
  S  S3  1  0.535  0.269  0.804  1.0
[/CIF]
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