The crystal structure described by NiNb3S6 is Corundum-derived structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Nb(1)S6 pentagonal pyramids. S(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Nb3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.820
_cell_length_b   5.820
_cell_length_c   11.975
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   351.230
_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
  Nb  Nb0  1  1.000  1.000  0.000  1.0
  Nb  Nb1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.333  0.667  0.503  1.0
  Nb  Nb3  1  0.667  0.333  0.003  1.0
  Nb  Nb4  1  0.667  0.333  0.497  1.0
  Nb  Nb5  1  0.333  0.667  0.997  1.0
  Ni  Ni6  1  0.333  0.667  0.250  1.0
  Ni  Ni7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.332  0.998  0.131  1.0
  S  S9  1  0.002  0.334  0.131  1.0
  S  S10  1  0.668  0.002  0.631  1.0
  S  S11  1  0.998  0.332  0.869  1.0
  S  S12  1  0.666  0.668  0.131  1.0
  S  S13  1  0.998  0.666  0.631  1.0
  S  S14  1  0.334  0.002  0.869  1.0
  S  S15  1  0.002  0.668  0.369  1.0
  S  S16  1  0.334  0.332  0.631  1.0
  S  S17  1  0.666  0.998  0.369  1.0
  S  S18  1  0.668  0.666  0.869  1.0
  S  S19  1  0.332  0.334  0.369  1.0
[/CIF]
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The crystal structure described by NiNb3S6 is Corundum-derived structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Nb(1)S6 pentagonal pyramids. S(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Nb3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.820
_cell_length_b   5.820
_cell_length_c   11.975
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   351.230
_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
  Nb  Nb0  1  1.000  1.000  0.000  1.0
  Nb  Nb1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.333  0.667  0.503  1.0
  Nb  Nb3  1  0.667  0.333  0.003  1.0
  Nb  Nb4  1  0.667  0.333  0.497  1.0
  Nb  Nb5  1  0.333  0.667  0.997  1.0
  Ni  Ni6  1  0.333  0.667  0.250  1.0
  Ni  Ni7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.332  0.998  0.131  1.0
  S  S9  1  0.002  0.334  0.131  1.0
  S  S10  1  0.668  0.002  0.631  1.0
  S  S11  1  0.998  0.332  0.869  1.0
  S  S12  1  0.666  0.668  0.131  1.0
  S  S13  1  0.998  0.666  0.631  1.0
  S  S14  1  0.334  0.002  0.869  1.0
  S  S15  1  0.002  0.668  0.369  1.0
  S  S16  1  0.334  0.332  0.631  1.0
  S  S17  1  0.666  0.998  0.369  1.0
  S  S18  1  0.668  0.666  0.869  1.0
  S  S19  1  0.332  0.334  0.369  1.0
[/CIF]
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