The material structure described by ZrCrAgS4 crystallizes in the monoclinic P2/m space group. Zr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with two equivalent Ag(2)S6 octahedra, corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and  a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form distorted AgS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Zr(1)S6 octahedra, edges with two equivalent Ag(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the second Ag site, Ag(2) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form distorted AgS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(2)S6 octahedra, and faces with two equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Zr(1), two equivalent Cr(1), and one Ag(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Zr(1), two equivalent Cr(1), and two equivalent Ag(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Zr(1), one Cr(1), and two equivalent Ag(2) atoms. is represented by the CIF card [CIF]
data_ZrCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.049
_cell_length_b   3.634
_cell_length_c   6.142
_cell_angle_alpha   90.000
_cell_angle_beta   113.963
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.532
_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
  Zr  Zr0  1  0.247  0.000  0.227  1.0
  Zr  Zr1  1  0.753  0.000  0.773  1.0
  Cr  Cr2  1  0.744  0.500  0.229  1.0
  Cr  Cr3  1  0.256  0.500  0.771  1.0
  Ag  Ag4  1  0.000  0.500  0.500  1.0
  Ag  Ag5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.131  0.500  0.964  1.0
  S  S7  1  0.869  0.500  0.036  1.0
  S  S8  1  0.634  0.000  0.987  1.0
  S  S9  1  0.366  0.000  0.013  1.0
  S  S10  1  0.153  0.000  0.518  1.0
  S  S11  1  0.847  0.000  0.482  1.0
  S  S12  1  0.642  0.500  0.467  1.0
  S  S13  1  0.358  0.500  0.533  1.0
[/CIF]
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The material structure described by ZrCrAgS4 crystallizes in the monoclinic P2/m space group. Zr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with two equivalent Ag(2)S6 octahedra, corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and  a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form distorted AgS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Zr(1)S6 octahedra, edges with two equivalent Ag(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the second Ag site, Ag(2) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form distorted AgS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(2)S6 octahedra, and faces with two equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Zr(1), two equivalent Cr(1), and one Ag(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Zr(1), two equivalent Cr(1), and two equivalent Ag(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Zr(1), one Cr(1), and two equivalent Ag(2) atoms. is represented by the CIF card [CIF]
data_ZrCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.049
_cell_length_b   3.634
_cell_length_c   6.142
_cell_angle_alpha   90.000
_cell_angle_beta   113.963
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.532
_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
  Zr  Zr0  1  0.247  0.000  0.227  1.0
  Zr  Zr1  1  0.753  0.000  0.773  1.0
  Cr  Cr2  1  0.744  0.500  0.229  1.0
  Cr  Cr3  1  0.256  0.500  0.771  1.0
  Ag  Ag4  1  0.000  0.500  0.500  1.0
  Ag  Ag5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.131  0.500  0.964  1.0
  S  S7  1  0.869  0.500  0.036  1.0
  S  S8  1  0.634  0.000  0.987  1.0
  S  S9  1  0.366  0.000  0.013  1.0
  S  S10  1  0.153  0.000  0.518  1.0
  S  S11  1  0.847  0.000  0.482  1.0
  S  S12  1  0.642  0.500  0.467  1.0
  S  S13  1  0.358  0.500  0.533  1.0
[/CIF]
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