The compound described by Nb4Cr(CS2)2 crystallizes in the monoclinic P2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one C(2), two equivalent C(1), one S(1), and two equivalent S(2) atoms to form NbC3S3 octahedra that share corners with three equivalent Nb(1)C3S3 octahedra, corners with four equivalent Cr(1)S6 octahedra, edges with three equivalent Nb(1)C3S3 octahedra, and edges with six equivalent Nb(2)C3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Nb site, Nb(2) is bonded to one C(1), two equivalent C(2), one S(2), and two equivalent S(1) atoms to form distorted NbC3S3 octahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with three equivalent Nb(2)C3S3 octahedra, edges with three equivalent Nb(2)C3S3 octahedra, edges with six equivalent Nb(1)C3S3 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-48°. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with four equivalent Nb(2)C3S3 octahedra, corners with eight equivalent Nb(1)C3S3 octahedra, edges with two equivalent Cr(1)S6 octahedra, and faces with two equivalent Nb(2)C3S3 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Nb(2) and four equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent S(2)Nb3Cr trigonal pyramids, edges with two equivalent C(1)Nb6 octahedra, edges with four equivalent C(2)Nb6 octahedra, and edges with two equivalent S(2)Nb3Cr trigonal pyramids. In the second C site, C(2) is bonded to two equivalent Nb(1) and four equivalent Nb(2) atoms to form CNb6 octahedra that share edges with two equivalent C(2)Nb6 octahedra, edges with four equivalent C(1)Nb6 octahedra, and edges with four equivalent S(2)Nb3Cr trigonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Nb(1), two equivalent Nb(2), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to one Nb(2), two equivalent Nb(1), and one Cr(1) atom to form distorted SNb3Cr trigonal pyramids that share corners with three equivalent C(1)Nb6 octahedra, corners with three equivalent S(2)Nb3Cr trigonal pyramids,  an edgeedge with one C(1)Nb6 octahedra, and edges with two equivalent C(2)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. is represented by the CIF file [CIF]
data_Nb4Cr(CS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.341
_cell_length_b   5.781
_cell_length_c   8.754
_cell_angle_alpha   77.730
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   165.206
_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
  Nb  Nb0  1  0.500  0.629  0.633  1.0
  Nb  Nb1  1  0.000  0.118  0.633  1.0
  Nb  Nb2  1  0.500  0.371  0.367  1.0
  Nb  Nb3  1  0.000  0.882  0.367  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.000  0.500  0.500  1.0
  C  C6  1  0.500  0.000  0.500  1.0
  S  S7  1  0.500  0.773  0.163  1.0
  S  S8  1  0.000  0.275  0.169  1.0
  S  S9  1  0.500  0.227  0.837  1.0
  S  S10  1  0.000  0.725  0.831  1.0
[/CIF]
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The compound described by Nb4Cr(CS2)2 crystallizes in the monoclinic P2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one C(2), two equivalent C(1), one S(1), and two equivalent S(2) atoms to form NbC3S3 octahedra that share corners with three equivalent Nb(1)C3S3 octahedra, corners with four equivalent Cr(1)S6 octahedra, edges with three equivalent Nb(1)C3S3 octahedra, and edges with six equivalent Nb(2)C3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Nb site, Nb(2) is bonded to one C(1), two equivalent C(2), one S(2), and two equivalent S(1) atoms to form distorted NbC3S3 octahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with three equivalent Nb(2)C3S3 octahedra, edges with three equivalent Nb(2)C3S3 octahedra, edges with six equivalent Nb(1)C3S3 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-48°. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with four equivalent Nb(2)C3S3 octahedra, corners with eight equivalent Nb(1)C3S3 octahedra, edges with two equivalent Cr(1)S6 octahedra, and faces with two equivalent Nb(2)C3S3 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Nb(2) and four equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent S(2)Nb3Cr trigonal pyramids, edges with two equivalent C(1)Nb6 octahedra, edges with four equivalent C(2)Nb6 octahedra, and edges with two equivalent S(2)Nb3Cr trigonal pyramids. In the second C site, C(2) is bonded to two equivalent Nb(1) and four equivalent Nb(2) atoms to form CNb6 octahedra that share edges with two equivalent C(2)Nb6 octahedra, edges with four equivalent C(1)Nb6 octahedra, and edges with four equivalent S(2)Nb3Cr trigonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Nb(1), two equivalent Nb(2), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to one Nb(2), two equivalent Nb(1), and one Cr(1) atom to form distorted SNb3Cr trigonal pyramids that share corners with three equivalent C(1)Nb6 octahedra, corners with three equivalent S(2)Nb3Cr trigonal pyramids,  an edgeedge with one C(1)Nb6 octahedra, and edges with two equivalent C(2)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. is represented by the CIF file [CIF]
data_Nb4Cr(CS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.341
_cell_length_b   5.781
_cell_length_c   8.754
_cell_angle_alpha   77.730
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   165.206
_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
  Nb  Nb0  1  0.500  0.629  0.633  1.0
  Nb  Nb1  1  0.000  0.118  0.633  1.0
  Nb  Nb2  1  0.500  0.371  0.367  1.0
  Nb  Nb3  1  0.000  0.882  0.367  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.000  0.500  0.500  1.0
  C  C6  1  0.500  0.000  0.500  1.0
  S  S7  1  0.500  0.773  0.163  1.0
  S  S8  1  0.000  0.275  0.169  1.0
  S  S9  1  0.500  0.227  0.837  1.0
  S  S10  1  0.000  0.725  0.831  1.0
[/CIF]
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