The structure described by Nb3GeS6 is Ilmenite-like structured and 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 NbS6 pentagonal pyramids that share corners with six equivalent Ge(1)S6 octahedra, edges with three equivalent Nb(1)S6 pentagonal pyramids, and edges with three equivalent Nb(2)S6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. In the second Nb site, Nb(2) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent Nb(1)S6 pentagonal pyramids and faces with two equivalent Ge(1)S6 octahedra. Ge(1) is bonded to six equivalent S(1) atoms to form distorted GeS6 octahedra that share corners with twelve equivalent Nb(1)S6 pentagonal pyramids and faces with two equivalent Nb(2)S6 pentagonal pyramids. S(1) is bonded to one Nb(2), two equivalent Nb(1), and one Ge(1) atom to form a mixture of edge, face, and corner-sharing SNb3Ge trigonal pyramids. is represented by the CIF file [CIF]
data_Nb3GeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.829
_cell_length_b   5.829
_cell_length_c   13.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   398.474
_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  0.250  1.0
  Nb  Nb1  1  0.000  0.000  0.250  1.0
  Nb  Nb2  1  0.000  1.000  0.750  1.0
  Nb  Nb3  1  0.333  0.667  0.750  1.0
  Nb  Nb4  1  0.667  0.333  0.750  1.0
  Nb  Nb5  1  0.667  0.333  0.250  1.0
  Ge  Ge6  1  1.000  0.000  0.000  1.0
  Ge  Ge7  1  0.000  1.000  0.500  1.0
  S  S8  1  1.000  0.666  0.634  1.0
  S  S9  1  1.000  0.666  0.866  1.0
  S  S10  1  0.000  0.334  0.134  1.0
  S  S11  1  1.000  0.334  0.366  1.0
  S  S12  1  0.334  0.334  0.634  1.0
  S  S13  1  0.334  0.334  0.866  1.0
  S  S14  1  0.666  0.666  0.134  1.0
  S  S15  1  0.666  0.666  0.366  1.0
  S  S16  1  0.334  1.000  0.134  1.0
  S  S17  1  0.334  0.000  0.366  1.0
  S  S18  1  0.666  1.000  0.634  1.0
  S  S19  1  0.666  1.000  0.866  1.0
[/CIF]
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The structure described by Nb3GeS6 is Ilmenite-like structured and 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 NbS6 pentagonal pyramids that share corners with six equivalent Ge(1)S6 octahedra, edges with three equivalent Nb(1)S6 pentagonal pyramids, and edges with three equivalent Nb(2)S6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. In the second Nb site, Nb(2) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent Nb(1)S6 pentagonal pyramids and faces with two equivalent Ge(1)S6 octahedra. Ge(1) is bonded to six equivalent S(1) atoms to form distorted GeS6 octahedra that share corners with twelve equivalent Nb(1)S6 pentagonal pyramids and faces with two equivalent Nb(2)S6 pentagonal pyramids. S(1) is bonded to one Nb(2), two equivalent Nb(1), and one Ge(1) atom to form a mixture of edge, face, and corner-sharing SNb3Ge trigonal pyramids. is represented by the CIF file [CIF]
data_Nb3GeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.829
_cell_length_b   5.829
_cell_length_c   13.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   398.474
_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  0.250  1.0
  Nb  Nb1  1  0.000  0.000  0.250  1.0
  Nb  Nb2  1  0.000  1.000  0.750  1.0
  Nb  Nb3  1  0.333  0.667  0.750  1.0
  Nb  Nb4  1  0.667  0.333  0.750  1.0
  Nb  Nb5  1  0.667  0.333  0.250  1.0
  Ge  Ge6  1  1.000  0.000  0.000  1.0
  Ge  Ge7  1  0.000  1.000  0.500  1.0
  S  S8  1  1.000  0.666  0.634  1.0
  S  S9  1  1.000  0.666  0.866  1.0
  S  S10  1  0.000  0.334  0.134  1.0
  S  S11  1  1.000  0.334  0.366  1.0
  S  S12  1  0.334  0.334  0.634  1.0
  S  S13  1  0.334  0.334  0.866  1.0
  S  S14  1  0.666  0.666  0.134  1.0
  S  S15  1  0.666  0.666  0.366  1.0
  S  S16  1  0.334  1.000  0.134  1.0
  S  S17  1  0.334  0.000  0.366  1.0
  S  S18  1  0.666  1.000  0.634  1.0
  S  S19  1  0.666  1.000  0.866  1.0
[/CIF]
.