The material described by Nb3PbS6 crystallizes in the hexagonal P6_3/mcm 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. Pb(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Pb(1) atom. is represented by the CIF card [CIF]
data_Nb3PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.865
_cell_length_b   5.865
_cell_length_c   14.876
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   443.113
_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  0.000  0.000  0.750  1.0
  Nb  Nb1  1  0.000  0.000  0.250  1.0
  Nb  Nb2  1  0.333  0.667  0.250  1.0
  Nb  Nb3  1  0.667  0.333  0.750  1.0
  Nb  Nb4  1  0.667  0.333  0.250  1.0
  Nb  Nb5  1  0.333  0.667  0.750  1.0
  Pb  Pb6  1  0.000  0.000  0.000  1.0
  Pb  Pb7  1  0.000  0.000  0.500  1.0
  S  S8  1  0.336  0.000  0.146  1.0
  S  S9  1  0.000  0.336  0.146  1.0
  S  S10  1  0.664  0.664  0.146  1.0
  S  S11  1  0.336  0.336  0.646  1.0
  S  S12  1  0.664  0.664  0.354  1.0
  S  S13  1  0.664  0.000  0.646  1.0
  S  S14  1  0.000  0.664  0.646  1.0
  S  S15  1  0.000  0.664  0.854  1.0
  S  S16  1  0.336  0.336  0.854  1.0
  S  S17  1  0.000  0.336  0.354  1.0
  S  S18  1  0.336  0.000  0.354  1.0
  S  S19  1  0.664  0.000  0.854  1.0
[/CIF]
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The material described by Nb3PbS6 crystallizes in the hexagonal P6_3/mcm 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. Pb(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Pb(1) atom. is represented by the CIF card [CIF]
data_Nb3PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.865
_cell_length_b   5.865
_cell_length_c   14.876
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   443.113
_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  0.000  0.000  0.750  1.0
  Nb  Nb1  1  0.000  0.000  0.250  1.0
  Nb  Nb2  1  0.333  0.667  0.250  1.0
  Nb  Nb3  1  0.667  0.333  0.750  1.0
  Nb  Nb4  1  0.667  0.333  0.250  1.0
  Nb  Nb5  1  0.333  0.667  0.750  1.0
  Pb  Pb6  1  0.000  0.000  0.000  1.0
  Pb  Pb7  1  0.000  0.000  0.500  1.0
  S  S8  1  0.336  0.000  0.146  1.0
  S  S9  1  0.000  0.336  0.146  1.0
  S  S10  1  0.664  0.664  0.146  1.0
  S  S11  1  0.336  0.336  0.646  1.0
  S  S12  1  0.664  0.664  0.354  1.0
  S  S13  1  0.664  0.000  0.646  1.0
  S  S14  1  0.000  0.664  0.646  1.0
  S  S15  1  0.000  0.664  0.854  1.0
  S  S16  1  0.336  0.336  0.854  1.0
  S  S17  1  0.000  0.336  0.354  1.0
  S  S18  1  0.336  0.000  0.354  1.0
  S  S19  1  0.664  0.000  0.854  1.0
[/CIF]
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