The material structure described by Cr11NiS16 crystallizes in the monoclinic C2/m space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Ni(1)S6 octahedra, corners with four equivalent Cr(5)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and  a faceface with one Cr(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Cr site, Cr(2) is bonded to one S(3), two equivalent S(2), and three equivalent S(6) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Cr site, Cr(3) is bonded to one S(2), one S(7), two equivalent S(3), and two equivalent S(5) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fourth Cr site, Cr(4) is bonded to one S(1), two equivalent S(4), and three equivalent S(8) atoms to form CrS6 octahedra that share corners with two equivalent Cr(5)S6 octahedra, corners with four equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(4)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the fifth Cr site, Cr(5) is bonded to one S(2), one S(4), two equivalent S(5), and two equivalent S(7) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the sixth Cr site, Cr(6) is bonded to two equivalent S(3) and four equivalent S(6) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Ni(1) is bonded to two equivalent S(1) and four equivalent S(8) atoms to form NiS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Cr(4)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and faces with two equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are eight inequivalent S sites. In the first S site, S(5) is bonded to one Cr(1), two equivalent Cr(3), and two equivalent Cr(5) atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the second S site, S(6) is bonded to two equivalent Cr(6) and three equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the third S site, S(7) is bonded to one Cr(3), two equivalent Cr(1), and two equivalent Cr(5) atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fourth S site, S(8) is bonded to three equivalent Cr(4) and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SCr3Ni2 trigonal bipyramids. In the fifth S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(4), two equivalent Cr(1), and one Ni(1) atom. In the sixth S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(3), one Cr(5), and two equivalent Cr(2) atoms. In the seventh S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(6), and two equivalent Cr(3) atoms. In the eighth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(5), and two equivalent Cr(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr11NiS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.518
_cell_length_b   6.518
_cell_length_c   21.545
_cell_angle_alpha   86.211
_cell_angle_beta   86.211
_cell_angle_gamma   30.763
_symmetry_Int_Tables_number   1
_cell_volume   467.074
_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
  Cr  Cr0  1  0.555  0.555  0.176  1.0
  Cr  Cr1  1  0.306  0.306  0.430  1.0
  Cr  Cr2  1  0.055  0.055  0.680  1.0
  Cr  Cr3  1  0.808  0.808  0.934  1.0
  Cr  Cr4  1  0.192  0.192  0.066  1.0
  Cr  Cr5  1  0.945  0.945  0.320  1.0
  Cr  Cr6  1  0.694  0.694  0.570  1.0
  Cr  Cr7  1  0.445  0.445  0.824  1.0
  Cr  Cr8  1  0.749  0.749  0.249  1.0
  Cr  Cr9  1  0.500  0.500  0.500  1.0
  Cr  Cr10  1  0.251  0.251  0.751  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  S  S12  1  0.012  0.012  0.110  1.0
  S  S13  1  0.763  0.763  0.362  1.0
  S  S14  1  0.511  0.511  0.612  1.0
  S  S15  1  0.264  0.264  0.863  1.0
  S  S16  1  0.736  0.736  0.137  1.0
  S  S17  1  0.489  0.489  0.388  1.0
  S  S18  1  0.237  0.237  0.638  1.0
  S  S19  1  0.988  0.988  0.890  1.0
  S  S20  1  0.389  0.389  0.244  1.0
  S  S21  1  0.139  0.139  0.494  1.0
  S  S22  1  0.889  0.889  0.745  1.0
  S  S23  1  0.638  0.638  0.994  1.0
  S  S24  1  0.362  0.362  0.006  1.0
  S  S25  1  0.111  0.111  0.255  1.0
  S  S26  1  0.861  0.861  0.506  1.0
  S  S27  1  0.611  0.611  0.756  1.0
[/CIF]
.
The material structure described by Cr11NiS16 crystallizes in the monoclinic C2/m space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Ni(1)S6 octahedra, corners with four equivalent Cr(5)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and  a faceface with one Cr(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Cr site, Cr(2) is bonded to one S(3), two equivalent S(2), and three equivalent S(6) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Cr site, Cr(3) is bonded to one S(2), one S(7), two equivalent S(3), and two equivalent S(5) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fourth Cr site, Cr(4) is bonded to one S(1), two equivalent S(4), and three equivalent S(8) atoms to form CrS6 octahedra that share corners with two equivalent Cr(5)S6 octahedra, corners with four equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(4)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the fifth Cr site, Cr(5) is bonded to one S(2), one S(4), two equivalent S(5), and two equivalent S(7) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the sixth Cr site, Cr(6) is bonded to two equivalent S(3) and four equivalent S(6) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Ni(1) is bonded to two equivalent S(1) and four equivalent S(8) atoms to form NiS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Cr(4)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and faces with two equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are eight inequivalent S sites. In the first S site, S(5) is bonded to one Cr(1), two equivalent Cr(3), and two equivalent Cr(5) atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the second S site, S(6) is bonded to two equivalent Cr(6) and three equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the third S site, S(7) is bonded to one Cr(3), two equivalent Cr(1), and two equivalent Cr(5) atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fourth S site, S(8) is bonded to three equivalent Cr(4) and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SCr3Ni2 trigonal bipyramids. In the fifth S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(4), two equivalent Cr(1), and one Ni(1) atom. In the sixth S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(3), one Cr(5), and two equivalent Cr(2) atoms. In the seventh S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(6), and two equivalent Cr(3) atoms. In the eighth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(5), and two equivalent Cr(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr11NiS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.518
_cell_length_b   6.518
_cell_length_c   21.545
_cell_angle_alpha   86.211
_cell_angle_beta   86.211
_cell_angle_gamma   30.763
_symmetry_Int_Tables_number   1
_cell_volume   467.074
_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
  Cr  Cr0  1  0.555  0.555  0.176  1.0
  Cr  Cr1  1  0.306  0.306  0.430  1.0
  Cr  Cr2  1  0.055  0.055  0.680  1.0
  Cr  Cr3  1  0.808  0.808  0.934  1.0
  Cr  Cr4  1  0.192  0.192  0.066  1.0
  Cr  Cr5  1  0.945  0.945  0.320  1.0
  Cr  Cr6  1  0.694  0.694  0.570  1.0
  Cr  Cr7  1  0.445  0.445  0.824  1.0
  Cr  Cr8  1  0.749  0.749  0.249  1.0
  Cr  Cr9  1  0.500  0.500  0.500  1.0
  Cr  Cr10  1  0.251  0.251  0.751  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  S  S12  1  0.012  0.012  0.110  1.0
  S  S13  1  0.763  0.763  0.362  1.0
  S  S14  1  0.511  0.511  0.612  1.0
  S  S15  1  0.264  0.264  0.863  1.0
  S  S16  1  0.736  0.736  0.137  1.0
  S  S17  1  0.489  0.489  0.388  1.0
  S  S18  1  0.237  0.237  0.638  1.0
  S  S19  1  0.988  0.988  0.890  1.0
  S  S20  1  0.389  0.389  0.244  1.0
  S  S21  1  0.139  0.139  0.494  1.0
  S  S22  1  0.889  0.889  0.745  1.0
  S  S23  1  0.638  0.638  0.994  1.0
  S  S24  1  0.362  0.362  0.006  1.0
  S  S25  1  0.111  0.111  0.255  1.0
  S  S26  1  0.861  0.861  0.506  1.0
  S  S27  1  0.611  0.611  0.756  1.0
[/CIF]
.