The structure described by Nb3SnS6 is Ilmenite-like 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 edge-sharing NbS6 pentagonal pyramids. In the second Nb site, Nb(2) is bonded to six equivalent S(1) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. Sn(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. S(1) is bonded to one Nb(2), two equivalent Nb(1), and one Sn(1) atom to form a mixture of edge, face, and corner-sharing SNb3Sn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3SnS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.850
_cell_length_b   5.850
_cell_length_c   14.453
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   428.388
_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  0.333  0.667  0.999  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.667  0.333  0.001  1.0
  Nb  Nb3  1  0.333  0.667  0.501  1.0
  Nb  Nb4  1  0.000  0.000  0.500  1.0
  Nb  Nb5  1  0.667  0.333  0.499  1.0
  Sn  Sn6  1  0.333  0.667  0.250  1.0
  Sn  Sn7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.668  0.667  0.392  1.0
  S  S9  1  0.667  0.668  0.608  1.0
  S  S10  1  0.000  0.668  0.892  1.0
  S  S11  1  0.667  1.000  0.892  1.0
  S  S12  1  0.668  0.000  0.108  1.0
  S  S13  1  0.333  0.000  0.392  1.0
  S  S14  1  0.000  0.333  0.608  1.0
  S  S15  1  0.332  1.000  0.608  1.0
  S  S16  1  1.000  0.667  0.108  1.0
  S  S17  1  0.332  0.333  0.892  1.0
  S  S18  1  1.000  0.332  0.392  1.0
  S  S19  1  0.333  0.332  0.108  1.0
[/CIF]
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The structure described by Nb3SnS6 is Ilmenite-like 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 edge-sharing NbS6 pentagonal pyramids. In the second Nb site, Nb(2) is bonded to six equivalent S(1) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. Sn(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. S(1) is bonded to one Nb(2), two equivalent Nb(1), and one Sn(1) atom to form a mixture of edge, face, and corner-sharing SNb3Sn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3SnS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.850
_cell_length_b   5.850
_cell_length_c   14.453
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   428.388
_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  0.333  0.667  0.999  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.667  0.333  0.001  1.0
  Nb  Nb3  1  0.333  0.667  0.501  1.0
  Nb  Nb4  1  0.000  0.000  0.500  1.0
  Nb  Nb5  1  0.667  0.333  0.499  1.0
  Sn  Sn6  1  0.333  0.667  0.250  1.0
  Sn  Sn7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.668  0.667  0.392  1.0
  S  S9  1  0.667  0.668  0.608  1.0
  S  S10  1  0.000  0.668  0.892  1.0
  S  S11  1  0.667  1.000  0.892  1.0
  S  S12  1  0.668  0.000  0.108  1.0
  S  S13  1  0.333  0.000  0.392  1.0
  S  S14  1  0.000  0.333  0.608  1.0
  S  S15  1  0.332  1.000  0.608  1.0
  S  S16  1  1.000  0.667  0.108  1.0
  S  S17  1  0.332  0.333  0.892  1.0
  S  S18  1  1.000  0.332  0.392  1.0
  S  S19  1  0.333  0.332  0.108  1.0
[/CIF]
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