The structure described by Cr5S6 crystallizes in the trigonal P-31c space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Cr site, Cr(2) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third Cr site, Cr(3) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth Cr site, Cr(4) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. S(1) is bonded to one Cr(2), one Cr(3), one Cr(4), and two equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Cr5S6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.945
_cell_length_b   5.945
_cell_length_c   11.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   350.773
_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
  Cr  Cr0  1  0.667  0.333  0.496  1.0
  Cr  Cr1  1  0.667  0.333  0.004  1.0
  Cr  Cr2  1  0.000  0.000  0.250  1.0
  Cr  Cr3  1  0.333  0.667  0.504  1.0
  Cr  Cr4  1  0.333  0.667  0.996  1.0
  Cr  Cr5  1  0.000  0.000  0.750  1.0
  Cr  Cr6  1  0.000  0.000  0.500  1.0
  Cr  Cr7  1  0.667  0.333  0.750  1.0
  Cr  Cr8  1  0.333  0.667  0.250  1.0
  Cr  Cr9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.339  0.007  0.876  1.0
  S  S11  1  0.007  0.668  0.124  1.0
  S  S12  1  0.668  0.007  0.624  1.0
  S  S13  1  0.339  0.332  0.624  1.0
  S  S14  1  0.332  0.993  0.376  1.0
  S  S15  1  0.993  0.332  0.876  1.0
  S  S16  1  0.332  0.339  0.124  1.0
  S  S17  1  0.007  0.339  0.376  1.0
  S  S18  1  0.661  0.668  0.376  1.0
  S  S19  1  0.661  0.993  0.124  1.0
  S  S20  1  0.993  0.661  0.624  1.0
  S  S21  1  0.668  0.661  0.876  1.0
[/CIF]
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The structure described by Cr5S6 crystallizes in the trigonal P-31c space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Cr site, Cr(2) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third Cr site, Cr(3) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth Cr site, Cr(4) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. S(1) is bonded to one Cr(2), one Cr(3), one Cr(4), and two equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. is represented by the CIF file [CIF]
data_Cr5S6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.945
_cell_length_b   5.945
_cell_length_c   11.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   350.773
_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
  Cr  Cr0  1  0.667  0.333  0.496  1.0
  Cr  Cr1  1  0.667  0.333  0.004  1.0
  Cr  Cr2  1  0.000  0.000  0.250  1.0
  Cr  Cr3  1  0.333  0.667  0.504  1.0
  Cr  Cr4  1  0.333  0.667  0.996  1.0
  Cr  Cr5  1  0.000  0.000  0.750  1.0
  Cr  Cr6  1  0.000  0.000  0.500  1.0
  Cr  Cr7  1  0.667  0.333  0.750  1.0
  Cr  Cr8  1  0.333  0.667  0.250  1.0
  Cr  Cr9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.339  0.007  0.876  1.0
  S  S11  1  0.007  0.668  0.124  1.0
  S  S12  1  0.668  0.007  0.624  1.0
  S  S13  1  0.339  0.332  0.624  1.0
  S  S14  1  0.332  0.993  0.376  1.0
  S  S15  1  0.993  0.332  0.876  1.0
  S  S16  1  0.332  0.339  0.124  1.0
  S  S17  1  0.007  0.339  0.376  1.0
  S  S18  1  0.661  0.668  0.376  1.0
  S  S19  1  0.661  0.993  0.124  1.0
  S  S20  1  0.993  0.661  0.624  1.0
  S  S21  1  0.668  0.661  0.876  1.0
[/CIF]
.