The material described by Mn(NbS2)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form distorted NbS6 octahedra that share corners with three equivalent Nb(2)S7 pentagonal bipyramids, corners with four equivalent Mn(1)S7 pentagonal bipyramids, edges with four equivalent Nb(1)S6 octahedra, edges with two equivalent Nb(2)S7 pentagonal bipyramids, and edges with three equivalent Mn(1)S7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded to one S(1), one S(4), two equivalent S(2), and three equivalent S(3) atoms to form distorted NbS7 pentagonal bipyramids that share corners with three equivalent Nb(1)S6 octahedra, corners with four equivalent Mn(1)S7 pentagonal bipyramids, edges with two equivalent Nb(1)S6 octahedra, edges with three equivalent Mn(1)S7 pentagonal bipyramids, edges with four equivalent Nb(2)S7 pentagonal bipyramids, and  a faceface with one Mn(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 9-42°. Mn(1) is bonded to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted MnS7 pentagonal bipyramids that share corners with four equivalent Nb(1)S6 octahedra, corners with four equivalent Nb(2)S7 pentagonal bipyramids, edges with three equivalent Nb(1)S6 octahedra, edges with three equivalent Nb(2)S7 pentagonal bipyramids,  a faceface with one Nb(2)S7 pentagonal bipyramid, and faces with two equivalent Mn(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 22-65°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Nb(2), three equivalent Nb(1), and two equivalent Mn(1) atoms to form distorted SMn2Nb4 octahedra that share corners with four equivalent S(3)Mn2Nb3 square pyramids, corners with three equivalent S(2)Mn2Nb3 trigonal bipyramids, edges with four equivalent S(1)Mn2Nb4 octahedra, edges with three equivalent S(2)Mn2Nb3 trigonal bipyramids, and  a faceface with one S(3)Mn2Nb3 square pyramid. In the second S site, S(2) is bonded to one Nb(1), two equivalent Nb(2), and two equivalent Mn(1) atoms to form distorted SMn2Nb3 trigonal bipyramids that share corners with three equivalent S(1)Mn2Nb4 octahedra, corners with six equivalent S(3)Mn2Nb3 square pyramids, edges with three equivalent S(1)Mn2Nb4 octahedra, edges with two equivalent S(3)Mn2Nb3 square pyramids, and edges with two equivalent S(2)Mn2Nb3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-17°. In the third S site, S(3) is bonded to three equivalent Nb(2) and two equivalent Mn(1) atoms to form distorted SMn2Nb3 square pyramids that share corners with four equivalent S(1)Mn2Nb4 octahedra, corners with six equivalent S(2)Mn2Nb3 trigonal bipyramids, edges with four equivalent S(3)Mn2Nb3 square pyramids, edges with two equivalent S(2)Mn2Nb3 trigonal bipyramids, and  a faceface with one S(1)Mn2Nb4 octahedra. The corner-sharing octahedral tilt angles range from 54-70°. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn(NbS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.361
_cell_length_b   10.907
_cell_length_c   13.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   480.969
_cell_formula_units_Z   4
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
  Mn  Mn0  1  0.250  0.252  0.339  1.0
  Mn  Mn1  1  0.250  0.752  0.161  1.0
  Mn  Mn2  1  0.750  0.748  0.661  1.0
  Mn  Mn3  1  0.750  0.248  0.839  1.0
  Nb  Nb4  1  0.250  0.042  0.583  1.0
  Nb  Nb5  1  0.250  0.542  0.917  1.0
  Nb  Nb6  1  0.750  0.958  0.417  1.0
  Nb  Nb7  1  0.750  0.458  0.083  1.0
  Nb  Nb8  1  0.250  0.114  0.102  1.0
  Nb  Nb9  1  0.250  0.614  0.398  1.0
  Nb  Nb10  1  0.750  0.886  0.898  1.0
  Nb  Nb11  1  0.750  0.386  0.602  1.0
  S  S12  1  0.250  0.325  0.992  1.0
  S  S13  1  0.250  0.825  0.508  1.0
  S  S14  1  0.750  0.675  0.008  1.0
  S  S15  1  0.750  0.175  0.492  1.0
  S  S16  1  0.250  0.244  0.690  1.0
  S  S17  1  0.250  0.744  0.810  1.0
  S  S18  1  0.750  0.756  0.310  1.0
  S  S19  1  0.750  0.256  0.190  1.0
  S  S20  1  0.250  0.061  0.913  1.0
  S  S21  1  0.250  0.561  0.587  1.0
  S  S22  1  0.750  0.939  0.087  1.0
  S  S23  1  0.750  0.439  0.413  1.0
  S  S24  1  0.250  0.032  0.289  1.0
  S  S25  1  0.250  0.532  0.211  1.0
  S  S26  1  0.750  0.968  0.711  1.0
  S  S27  1  0.750  0.468  0.789  1.0
[/CIF]
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The material described by Mn(NbS2)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form distorted NbS6 octahedra that share corners with three equivalent Nb(2)S7 pentagonal bipyramids, corners with four equivalent Mn(1)S7 pentagonal bipyramids, edges with four equivalent Nb(1)S6 octahedra, edges with two equivalent Nb(2)S7 pentagonal bipyramids, and edges with three equivalent Mn(1)S7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded to one S(1), one S(4), two equivalent S(2), and three equivalent S(3) atoms to form distorted NbS7 pentagonal bipyramids that share corners with three equivalent Nb(1)S6 octahedra, corners with four equivalent Mn(1)S7 pentagonal bipyramids, edges with two equivalent Nb(1)S6 octahedra, edges with three equivalent Mn(1)S7 pentagonal bipyramids, edges with four equivalent Nb(2)S7 pentagonal bipyramids, and  a faceface with one Mn(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 9-42°. Mn(1) is bonded to one S(4), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted MnS7 pentagonal bipyramids that share corners with four equivalent Nb(1)S6 octahedra, corners with four equivalent Nb(2)S7 pentagonal bipyramids, edges with three equivalent Nb(1)S6 octahedra, edges with three equivalent Nb(2)S7 pentagonal bipyramids,  a faceface with one Nb(2)S7 pentagonal bipyramid, and faces with two equivalent Mn(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 22-65°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Nb(2), three equivalent Nb(1), and two equivalent Mn(1) atoms to form distorted SMn2Nb4 octahedra that share corners with four equivalent S(3)Mn2Nb3 square pyramids, corners with three equivalent S(2)Mn2Nb3 trigonal bipyramids, edges with four equivalent S(1)Mn2Nb4 octahedra, edges with three equivalent S(2)Mn2Nb3 trigonal bipyramids, and  a faceface with one S(3)Mn2Nb3 square pyramid. In the second S site, S(2) is bonded to one Nb(1), two equivalent Nb(2), and two equivalent Mn(1) atoms to form distorted SMn2Nb3 trigonal bipyramids that share corners with three equivalent S(1)Mn2Nb4 octahedra, corners with six equivalent S(3)Mn2Nb3 square pyramids, edges with three equivalent S(1)Mn2Nb4 octahedra, edges with two equivalent S(3)Mn2Nb3 square pyramids, and edges with two equivalent S(2)Mn2Nb3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-17°. In the third S site, S(3) is bonded to three equivalent Nb(2) and two equivalent Mn(1) atoms to form distorted SMn2Nb3 square pyramids that share corners with four equivalent S(1)Mn2Nb4 octahedra, corners with six equivalent S(2)Mn2Nb3 trigonal bipyramids, edges with four equivalent S(3)Mn2Nb3 square pyramids, edges with two equivalent S(2)Mn2Nb3 trigonal bipyramids, and  a faceface with one S(1)Mn2Nb4 octahedra. The corner-sharing octahedral tilt angles range from 54-70°. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn(NbS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.361
_cell_length_b   10.907
_cell_length_c   13.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   480.969
_cell_formula_units_Z   4
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
  Mn  Mn0  1  0.250  0.252  0.339  1.0
  Mn  Mn1  1  0.250  0.752  0.161  1.0
  Mn  Mn2  1  0.750  0.748  0.661  1.0
  Mn  Mn3  1  0.750  0.248  0.839  1.0
  Nb  Nb4  1  0.250  0.042  0.583  1.0
  Nb  Nb5  1  0.250  0.542  0.917  1.0
  Nb  Nb6  1  0.750  0.958  0.417  1.0
  Nb  Nb7  1  0.750  0.458  0.083  1.0
  Nb  Nb8  1  0.250  0.114  0.102  1.0
  Nb  Nb9  1  0.250  0.614  0.398  1.0
  Nb  Nb10  1  0.750  0.886  0.898  1.0
  Nb  Nb11  1  0.750  0.386  0.602  1.0
  S  S12  1  0.250  0.325  0.992  1.0
  S  S13  1  0.250  0.825  0.508  1.0
  S  S14  1  0.750  0.675  0.008  1.0
  S  S15  1  0.750  0.175  0.492  1.0
  S  S16  1  0.250  0.244  0.690  1.0
  S  S17  1  0.250  0.744  0.810  1.0
  S  S18  1  0.750  0.756  0.310  1.0
  S  S19  1  0.750  0.256  0.190  1.0
  S  S20  1  0.250  0.061  0.913  1.0
  S  S21  1  0.250  0.561  0.587  1.0
  S  S22  1  0.750  0.939  0.087  1.0
  S  S23  1  0.750  0.439  0.413  1.0
  S  S24  1  0.250  0.032  0.289  1.0
  S  S25  1  0.250  0.532  0.211  1.0
  S  S26  1  0.750  0.968  0.711  1.0
  S  S27  1  0.750  0.468  0.789  1.0
[/CIF]
.