The crystal structure described by Cr11NiS16 crystallizes in the triclinic P-1 space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(8), two equivalent S(2), and two equivalent S(5) atoms to form CrS6 octahedra that share corners with two equivalent Cr(5)S6 octahedra, corners with two equivalent Cr(6)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)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 47-53°. In the second Cr site, Cr(2) is bonded to one S(1), one S(2), one S(3), one S(6), one S(7), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Cr(6)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 Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Cr site, Cr(3) is bonded to one S(3), one S(6), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Cr(5)S6 octahedra, corners with two equivalent Cr(6)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(2)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 47-52°. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(8) atom 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(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and  a faceface with one Cr(6)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fifth Cr site, Cr(5) is bonded to one S(2), one S(4), one S(5), one S(6), one S(7), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, corners with four equivalent Cr(4)S6 octahedra,  an edgeedge with one Cr(6)S6 octahedra,  an edgeedge with one Ni(1)S6 octahedra,  a faceface with one Cr(1)S6 octahedra, and  a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the sixth Cr site, Cr(6) is bonded to two equivalent S(3), two equivalent S(5), and two equivalent S(6) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Ni(1) is bonded to two equivalent S(1), two equivalent S(7), and two equivalent S(8) atoms to form NiS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(4)S6 octahedra, edges with two equivalent Cr(5)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), one Cr(4), and one Ni(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(5), and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), one Cr(4), and one Cr(6) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(4), one Cr(5), and two equivalent Cr(3) atoms. In the fifth S site, S(5) is bonded to one Cr(4), one Cr(5), one Cr(6), and two equivalent Cr(1) atoms to form distorted SCr5 trigonal bipyramids that share  a cornercorner with one S(7)Cr4Ni trigonal bipyramid,  a cornercorner with one S(5)Cr5 trigonal bipyramid,  an edgeedge with one S(5)Cr5 trigonal bipyramid, edges with two equivalent S(8)Cr4Ni trigonal bipyramids, and edges with two equivalent S(6)Cr5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Cr(2), one Cr(3), one Cr(4), one Cr(5), and one Cr(6) atom to form distorted SCr5 trigonal bipyramids that share  a cornercorner with one S(8)Cr4Ni trigonal bipyramid,  a cornercorner with one S(6)Cr5 trigonal bipyramid,  an edgeedge with one S(8)Cr4Ni trigonal bipyramid, edges with two equivalent S(7)Cr4Ni trigonal bipyramids, and edges with two equivalent S(5)Cr5 trigonal bipyramids. In the seventh S site, S(7) is bonded to one Cr(2), one Cr(5), two equivalent Cr(3), and one Ni(1) atom to form distorted SCr4Ni trigonal bipyramids that share  a cornercorner with one S(7)Cr4Ni trigonal bipyramid,  a cornercorner with one S(5)Cr5 trigonal bipyramid,  an edgeedge with one S(7)Cr4Ni trigonal bipyramid, edges with two equivalent S(8)Cr4Ni trigonal bipyramids, and edges with two equivalent S(6)Cr5 trigonal bipyramids. In the eighth S site, S(8) is bonded to one Cr(1), one Cr(2), one Cr(4), one Cr(5), and one Ni(1) atom to form distorted SCr4Ni trigonal bipyramids that share  a cornercorner with one S(8)Cr4Ni trigonal bipyramid,  a cornercorner with one S(6)Cr5 trigonal bipyramid,  an edgeedge with one S(6)Cr5 trigonal bipyramid, edges with two equivalent S(7)Cr4Ni trigonal bipyramids, and edges with two equivalent S(5)Cr5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr11NiS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.943
_cell_length_b   8.129
_cell_length_c   8.246
_cell_angle_alpha   93.803
_cell_angle_beta   91.280
_cell_angle_gamma   90.551
_symmetry_Int_Tables_number   1
_cell_volume   464.199
_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  0.238  0.010  0.521  1.0
  Cr  Cr1  1  0.987  0.253  0.263  1.0
  Cr  Cr2  1  0.740  0.511  0.019  1.0
  Cr  Cr3  1  0.485  0.765  0.768  1.0
  Cr  Cr4  1  0.013  0.747  0.737  1.0
  Cr  Cr5  1  0.762  0.990  0.479  1.0
  Cr  Cr6  1  0.515  0.235  0.232  1.0
  Cr  Cr7  1  0.260  0.489  0.981  1.0
  Cr  Cr8  1  0.754  0.246  0.754  1.0
  Cr  Cr9  1  0.500  0.500  0.500  1.0
  Cr  Cr10  1  0.246  0.754  0.246  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  S  S12  1  0.241  0.959  0.797  1.0
  S  S13  1  0.992  0.205  0.543  1.0
  S  S14  1  0.744  0.454  0.295  1.0
  S  S15  1  0.491  0.706  0.043  1.0
  S  S16  1  0.008  0.795  0.457  1.0
  S  S17  1  0.759  0.041  0.203  1.0
  S  S18  1  0.509  0.294  0.957  1.0
  S  S19  1  0.256  0.546  0.705  1.0
  S  S20  1  0.509  0.203  0.532  1.0
  S  S21  1  0.258  0.453  0.280  1.0
  S  S22  1  0.008  0.703  0.030  1.0
  S  S23  1  0.758  0.952  0.779  1.0
  S  S24  1  0.742  0.547  0.720  1.0
  S  S25  1  0.491  0.797  0.468  1.0
  S  S26  1  0.242  0.048  0.221  1.0
  S  S27  1  0.992  0.297  0.970  1.0
[/CIF]
.
The crystal structure described by Cr11NiS16 crystallizes in the triclinic P-1 space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(8), two equivalent S(2), and two equivalent S(5) atoms to form CrS6 octahedra that share corners with two equivalent Cr(5)S6 octahedra, corners with two equivalent Cr(6)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)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 47-53°. In the second Cr site, Cr(2) is bonded to one S(1), one S(2), one S(3), one S(6), one S(7), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Cr(6)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 Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Cr site, Cr(3) is bonded to one S(3), one S(6), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Cr(5)S6 octahedra, corners with two equivalent Cr(6)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(2)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 47-52°. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(8) atom 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(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and  a faceface with one Cr(6)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fifth Cr site, Cr(5) is bonded to one S(2), one S(4), one S(5), one S(6), one S(7), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, corners with four equivalent Cr(4)S6 octahedra,  an edgeedge with one Cr(6)S6 octahedra,  an edgeedge with one Ni(1)S6 octahedra,  a faceface with one Cr(1)S6 octahedra, and  a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the sixth Cr site, Cr(6) is bonded to two equivalent S(3), two equivalent S(5), and two equivalent S(6) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Ni(1) is bonded to two equivalent S(1), two equivalent S(7), and two equivalent S(8) atoms to form NiS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(4)S6 octahedra, edges with two equivalent Cr(5)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), one Cr(4), and one Ni(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(5), and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), one Cr(4), and one Cr(6) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(4), one Cr(5), and two equivalent Cr(3) atoms. In the fifth S site, S(5) is bonded to one Cr(4), one Cr(5), one Cr(6), and two equivalent Cr(1) atoms to form distorted SCr5 trigonal bipyramids that share  a cornercorner with one S(7)Cr4Ni trigonal bipyramid,  a cornercorner with one S(5)Cr5 trigonal bipyramid,  an edgeedge with one S(5)Cr5 trigonal bipyramid, edges with two equivalent S(8)Cr4Ni trigonal bipyramids, and edges with two equivalent S(6)Cr5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Cr(2), one Cr(3), one Cr(4), one Cr(5), and one Cr(6) atom to form distorted SCr5 trigonal bipyramids that share  a cornercorner with one S(8)Cr4Ni trigonal bipyramid,  a cornercorner with one S(6)Cr5 trigonal bipyramid,  an edgeedge with one S(8)Cr4Ni trigonal bipyramid, edges with two equivalent S(7)Cr4Ni trigonal bipyramids, and edges with two equivalent S(5)Cr5 trigonal bipyramids. In the seventh S site, S(7) is bonded to one Cr(2), one Cr(5), two equivalent Cr(3), and one Ni(1) atom to form distorted SCr4Ni trigonal bipyramids that share  a cornercorner with one S(7)Cr4Ni trigonal bipyramid,  a cornercorner with one S(5)Cr5 trigonal bipyramid,  an edgeedge with one S(7)Cr4Ni trigonal bipyramid, edges with two equivalent S(8)Cr4Ni trigonal bipyramids, and edges with two equivalent S(6)Cr5 trigonal bipyramids. In the eighth S site, S(8) is bonded to one Cr(1), one Cr(2), one Cr(4), one Cr(5), and one Ni(1) atom to form distorted SCr4Ni trigonal bipyramids that share  a cornercorner with one S(8)Cr4Ni trigonal bipyramid,  a cornercorner with one S(6)Cr5 trigonal bipyramid,  an edgeedge with one S(6)Cr5 trigonal bipyramid, edges with two equivalent S(7)Cr4Ni trigonal bipyramids, and edges with two equivalent S(5)Cr5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr11NiS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.943
_cell_length_b   8.129
_cell_length_c   8.246
_cell_angle_alpha   93.803
_cell_angle_beta   91.280
_cell_angle_gamma   90.551
_symmetry_Int_Tables_number   1
_cell_volume   464.199
_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  0.238  0.010  0.521  1.0
  Cr  Cr1  1  0.987  0.253  0.263  1.0
  Cr  Cr2  1  0.740  0.511  0.019  1.0
  Cr  Cr3  1  0.485  0.765  0.768  1.0
  Cr  Cr4  1  0.013  0.747  0.737  1.0
  Cr  Cr5  1  0.762  0.990  0.479  1.0
  Cr  Cr6  1  0.515  0.235  0.232  1.0
  Cr  Cr7  1  0.260  0.489  0.981  1.0
  Cr  Cr8  1  0.754  0.246  0.754  1.0
  Cr  Cr9  1  0.500  0.500  0.500  1.0
  Cr  Cr10  1  0.246  0.754  0.246  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  S  S12  1  0.241  0.959  0.797  1.0
  S  S13  1  0.992  0.205  0.543  1.0
  S  S14  1  0.744  0.454  0.295  1.0
  S  S15  1  0.491  0.706  0.043  1.0
  S  S16  1  0.008  0.795  0.457  1.0
  S  S17  1  0.759  0.041  0.203  1.0
  S  S18  1  0.509  0.294  0.957  1.0
  S  S19  1  0.256  0.546  0.705  1.0
  S  S20  1  0.509  0.203  0.532  1.0
  S  S21  1  0.258  0.453  0.280  1.0
  S  S22  1  0.008  0.703  0.030  1.0
  S  S23  1  0.758  0.952  0.779  1.0
  S  S24  1  0.742  0.547  0.720  1.0
  S  S25  1  0.491  0.797  0.468  1.0
  S  S26  1  0.242  0.048  0.221  1.0
  S  S27  1  0.992  0.297  0.970  1.0
[/CIF]
.