The compound described by MgNb2PdS6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one S(2), one S(6), and two equivalent S(5) atoms to form MgS4 tetrahedra that share corners with four equivalent Nb(1)S7 pentagonal bipyramids, corners with two equivalent Mg(1)S4 tetrahedra, and  an edgeedge with one Nb(1)S7 pentagonal bipyramid. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(3), two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms to form distorted NbS7 pentagonal bipyramids that share corners with four equivalent Mg(1)S4 tetrahedra,  an edgeedge with one Mg(1)S4 tetrahedra, and faces with two equivalent Nb(1)S7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(3), and two equivalent S(6) atoms. Pd(1) is bonded in a square co-planar geometry to one S(1), one S(2), one S(5), and one S(6) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to two equivalent Nb(2) and one Pd(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Nb(1), and one Pd(1) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Nb(1) and two equivalent Nb(2) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Nb(2) and two equivalent Nb(1) atoms. In the fifth S site, S(5) is bonded to two equivalent Mg(1), two equivalent Nb(1), and one Pd(1) atom to form distorted SMg2Nb2Pd trigonal bipyramids that share corners with three equivalent S(6)MgNb2Pd trigonal pyramids and edges with two equivalent S(5)Mg2Nb2Pd trigonal bipyramids. In the sixth S site, S(6) is bonded to one Mg(1), two equivalent Nb(2), and one Pd(1) atom to form distorted SMgNb2Pd trigonal pyramids that share corners with three equivalent S(5)Mg2Nb2Pd trigonal bipyramids and corners with two equivalent S(6)MgNb2Pd trigonal pyramids. is represented by the CIF card [CIF]
data_MgNb2PdS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.360
_cell_length_b   7.113
_cell_length_c   9.401
_cell_angle_alpha   78.832
_cell_angle_beta   79.729
_cell_angle_gamma   76.381
_symmetry_Int_Tables_number   1
_cell_volume   212.103
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.178  0.536  0.111  1.0
  Nb  Nb1  1  0.319  0.063  0.300  1.0
  Nb  Nb2  1  0.675  0.940  0.709  1.0
  Pd  Pd3  1  0.004  0.996  0.996  1.0
  S  S4  1  0.026  0.188  0.760  1.0
  S  S5  1  0.972  0.814  0.242  1.0
  S  S6  1  0.322  0.815  0.540  1.0
  S  S7  1  0.671  0.196  0.464  1.0
  S  S8  1  0.801  0.273  0.127  1.0
  S  S9  1  0.210  0.720  0.860  1.0
[/CIF]
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The compound described by MgNb2PdS6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one S(2), one S(6), and two equivalent S(5) atoms to form MgS4 tetrahedra that share corners with four equivalent Nb(1)S7 pentagonal bipyramids, corners with two equivalent Mg(1)S4 tetrahedra, and  an edgeedge with one Nb(1)S7 pentagonal bipyramid. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(3), two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms to form distorted NbS7 pentagonal bipyramids that share corners with four equivalent Mg(1)S4 tetrahedra,  an edgeedge with one Mg(1)S4 tetrahedra, and faces with two equivalent Nb(1)S7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(3), and two equivalent S(6) atoms. Pd(1) is bonded in a square co-planar geometry to one S(1), one S(2), one S(5), and one S(6) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to two equivalent Nb(2) and one Pd(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Nb(1), and one Pd(1) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Nb(1) and two equivalent Nb(2) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Nb(2) and two equivalent Nb(1) atoms. In the fifth S site, S(5) is bonded to two equivalent Mg(1), two equivalent Nb(1), and one Pd(1) atom to form distorted SMg2Nb2Pd trigonal bipyramids that share corners with three equivalent S(6)MgNb2Pd trigonal pyramids and edges with two equivalent S(5)Mg2Nb2Pd trigonal bipyramids. In the sixth S site, S(6) is bonded to one Mg(1), two equivalent Nb(2), and one Pd(1) atom to form distorted SMgNb2Pd trigonal pyramids that share corners with three equivalent S(5)Mg2Nb2Pd trigonal bipyramids and corners with two equivalent S(6)MgNb2Pd trigonal pyramids. is represented by the CIF card [CIF]
data_MgNb2PdS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.360
_cell_length_b   7.113
_cell_length_c   9.401
_cell_angle_alpha   78.832
_cell_angle_beta   79.729
_cell_angle_gamma   76.381
_symmetry_Int_Tables_number   1
_cell_volume   212.103
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.178  0.536  0.111  1.0
  Nb  Nb1  1  0.319  0.063  0.300  1.0
  Nb  Nb2  1  0.675  0.940  0.709  1.0
  Pd  Pd3  1  0.004  0.996  0.996  1.0
  S  S4  1  0.026  0.188  0.760  1.0
  S  S5  1  0.972  0.814  0.242  1.0
  S  S6  1  0.322  0.815  0.540  1.0
  S  S7  1  0.671  0.196  0.464  1.0
  S  S8  1  0.801  0.273  0.127  1.0
  S  S9  1  0.210  0.720  0.860  1.0
[/CIF]
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