The material structure described by K2(NbS2)3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(4) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. In the second Nb site, Nb(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent K(2), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SK2Nb3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent K(2), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SK2Nb3 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent K(1), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SK2Nb3 square pyramids. In the fourth S site, S(4) is bonded to two equivalent K(1), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SK2Nb3 square pyramids. is represented by the CIF file [CIF]
data_K2(NbS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.936
_cell_length_b   5.936
_cell_length_c   15.775
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   481.364
_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
  K  K0  1  1.000  0.667  0.500  1.0
  K  K1  1  0.667  1.000  0.500  1.0
  K  K2  1  0.667  0.333  0.000  1.0
  K  K3  1  0.333  0.667  0.000  1.0
  Nb  Nb4  1  0.669  0.333  0.251  1.0
  Nb  Nb5  1  0.998  0.998  0.251  1.0
  Nb  Nb6  1  0.333  0.669  0.251  1.0
  Nb  Nb7  1  0.669  0.333  0.749  1.0
  Nb  Nb8  1  0.998  0.998  0.749  1.0
  Nb  Nb9  1  0.333  0.669  0.749  1.0
  S  S10  1  0.667  0.667  0.153  1.0
  S  S11  1  0.001  0.332  0.153  1.0
  S  S12  1  0.332  0.001  0.153  1.0
  S  S13  1  0.667  0.667  0.847  1.0
  S  S14  1  0.001  0.332  0.847  1.0
  S  S15  1  0.332  0.001  0.847  1.0
  S  S16  1  0.663  0.663  0.348  1.0
  S  S17  1  0.003  0.334  0.348  1.0
  S  S18  1  0.334  0.003  0.348  1.0
  S  S19  1  0.663  0.663  0.652  1.0
  S  S20  1  0.003  0.334  0.652  1.0
  S  S21  1  0.334  0.003  0.652  1.0
[/CIF]
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The material structure described by K2(NbS2)3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(4) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. In the second Nb site, Nb(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent K(2), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SK2Nb3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent K(2), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SK2Nb3 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent K(1), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SK2Nb3 square pyramids. In the fourth S site, S(4) is bonded to two equivalent K(1), one Nb(2), and two equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SK2Nb3 square pyramids. is represented by the CIF file [CIF]
data_K2(NbS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.936
_cell_length_b   5.936
_cell_length_c   15.775
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   481.364
_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
  K  K0  1  1.000  0.667  0.500  1.0
  K  K1  1  0.667  1.000  0.500  1.0
  K  K2  1  0.667  0.333  0.000  1.0
  K  K3  1  0.333  0.667  0.000  1.0
  Nb  Nb4  1  0.669  0.333  0.251  1.0
  Nb  Nb5  1  0.998  0.998  0.251  1.0
  Nb  Nb6  1  0.333  0.669  0.251  1.0
  Nb  Nb7  1  0.669  0.333  0.749  1.0
  Nb  Nb8  1  0.998  0.998  0.749  1.0
  Nb  Nb9  1  0.333  0.669  0.749  1.0
  S  S10  1  0.667  0.667  0.153  1.0
  S  S11  1  0.001  0.332  0.153  1.0
  S  S12  1  0.332  0.001  0.153  1.0
  S  S13  1  0.667  0.667  0.847  1.0
  S  S14  1  0.001  0.332  0.847  1.0
  S  S15  1  0.332  0.001  0.847  1.0
  S  S16  1  0.663  0.663  0.348  1.0
  S  S17  1  0.003  0.334  0.348  1.0
  S  S18  1  0.334  0.003  0.348  1.0
  S  S19  1  0.663  0.663  0.652  1.0
  S  S20  1  0.003  0.334  0.652  1.0
  S  S21  1  0.334  0.003  0.652  1.0
[/CIF]
.