The crystal structure described by NbCr3S8 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. Nb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NbS6 octahedra that share edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Nb(1), one Cr(2), and one Cr(3) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Nb(1), one Cr(1), and one Cr(3) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Nb(1), one Cr(1), and one Cr(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Cr(3) atom. is represented by the CIF file [CIF]
data_NbCr3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.765
_cell_length_b   6.908
_cell_length_c   6.896
_cell_angle_alpha   60.219
_cell_angle_beta   59.530
_cell_angle_gamma   59.581
_symmetry_Int_Tables_number   1
_cell_volume   226.691
_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  1.000  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  S  S4  1  0.738  0.755  0.755  1.0
  S  S5  1  0.262  0.246  0.748  1.0
  S  S6  1  0.262  0.748  0.245  1.0
  S  S7  1  0.734  0.255  0.255  1.0
  S  S8  1  0.738  0.252  0.754  1.0
  S  S9  1  0.266  0.745  0.744  1.0
  S  S10  1  0.262  0.245  0.245  1.0
  S  S11  1  0.738  0.754  0.252  1.0
[/CIF]
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The crystal structure described by NbCr3S8 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. Nb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NbS6 octahedra that share edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form CrS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Nb(1), one Cr(2), and one Cr(3) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Nb(1), one Cr(1), and one Cr(3) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Nb(1), one Cr(1), and one Cr(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Cr(3) atom. is represented by the CIF file [CIF]
data_NbCr3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.765
_cell_length_b   6.908
_cell_length_c   6.896
_cell_angle_alpha   60.219
_cell_angle_beta   59.530
_cell_angle_gamma   59.581
_symmetry_Int_Tables_number   1
_cell_volume   226.691
_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  1.000  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  S  S4  1  0.738  0.755  0.755  1.0
  S  S5  1  0.262  0.246  0.748  1.0
  S  S6  1  0.262  0.748  0.245  1.0
  S  S7  1  0.734  0.255  0.255  1.0
  S  S8  1  0.738  0.252  0.754  1.0
  S  S9  1  0.266  0.745  0.744  1.0
  S  S10  1  0.262  0.245  0.245  1.0
  S  S11  1  0.738  0.754  0.252  1.0
[/CIF]
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