The material structure described by Mg(NbS3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one S(11), one S(12), one S(5), one S(7), one S(8), and one S(9) atom. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one S(12), one S(2), one S(3), one S(5), one S(8), one S(9), and two equivalent S(6) atoms. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one S(12), one S(2), one S(3), one S(5), one S(8), one S(9), and two equivalent S(4) atoms. In the third Nb site, Nb(3) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(11), one S(4), one S(6), one S(7), and two equivalent S(2) atoms. In the fourth Nb site, Nb(4) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(11), one S(4), one S(6), one S(7), and two equivalent S(3) atoms. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Nb(3), one Nb(4), and one S(10) atom. In the second S site, S(2) is bonded to one Nb(1), one Nb(2), and two equivalent Nb(3) atoms to form a mixture of distorted corner and edge-sharing SNb4 tetrahedra. In the third S site, S(3) is bonded to one Nb(1), one Nb(2), and two equivalent Nb(4) atoms to form a mixture of distorted corner and edge-sharing SNb4 tetrahedra. In the fourth S site, S(4) is bonded to one Nb(3), one Nb(4), and two equivalent Nb(2) atoms to form a mixture of distorted corner and edge-sharing SNb4 tetrahedra. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the sixth S site, S(6) is bonded to one Nb(3), one Nb(4), and two equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing SNb4 tetrahedra. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(3), and one Nb(4) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Nb(3), one Nb(4), and one S(1) atom. In the eleventh S site, S(11) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(3), and one Nb(4) atom. In the twelfth S site, S(12) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_Mg(NbS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   6.818
_cell_length_c   9.509
_cell_angle_alpha   90.812
_cell_angle_beta   91.612
_cell_angle_gamma   89.906
_symmetry_Int_Tables_number   1
_cell_volume   323.706
_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  0.762  0.106  0.973  1.0
  Nb  Nb1  1  0.268  0.150  0.644  1.0
  Nb  Nb2  1  0.269  0.603  0.659  1.0
  Nb  Nb3  1  0.747  0.851  0.353  1.0
  Nb  Nb4  1  0.747  0.397  0.344  1.0
  S  S5  1  0.508  0.625  0.180  1.0
  S  S6  1  0.255  0.861  0.461  1.0
  S  S7  1  0.254  0.390  0.446  1.0
  S  S8  1  0.761  0.617  0.553  1.0
  S  S9  1  0.035  0.369  0.819  1.0
  S  S10  1  0.760  0.135  0.534  1.0
  S  S11  1  0.500  0.118  0.203  1.0
  S  S12  1  0.515  0.887  0.794  1.0
  S  S13  1  0.525  0.370  0.818  1.0
  S  S14  1  0.909  0.626  0.155  1.0
  S  S15  1  0.994  0.118  0.208  1.0
  S  S16  1  0.040  0.889  0.795  1.0
[/CIF]
.
The material structure described by Mg(NbS3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one S(11), one S(12), one S(5), one S(7), one S(8), and one S(9) atom. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one S(12), one S(2), one S(3), one S(5), one S(8), one S(9), and two equivalent S(6) atoms. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one S(12), one S(2), one S(3), one S(5), one S(8), one S(9), and two equivalent S(4) atoms. In the third Nb site, Nb(3) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(11), one S(4), one S(6), one S(7), and two equivalent S(2) atoms. In the fourth Nb site, Nb(4) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(11), one S(4), one S(6), one S(7), and two equivalent S(3) atoms. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Nb(3), one Nb(4), and one S(10) atom. In the second S site, S(2) is bonded to one Nb(1), one Nb(2), and two equivalent Nb(3) atoms to form a mixture of distorted corner and edge-sharing SNb4 tetrahedra. In the third S site, S(3) is bonded to one Nb(1), one Nb(2), and two equivalent Nb(4) atoms to form a mixture of distorted corner and edge-sharing SNb4 tetrahedra. In the fourth S site, S(4) is bonded to one Nb(3), one Nb(4), and two equivalent Nb(2) atoms to form a mixture of distorted corner and edge-sharing SNb4 tetrahedra. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the sixth S site, S(6) is bonded to one Nb(3), one Nb(4), and two equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing SNb4 tetrahedra. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(3), and one Nb(4) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Nb(3), one Nb(4), and one S(1) atom. In the eleventh S site, S(11) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(3), and one Nb(4) atom. In the twelfth S site, S(12) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_Mg(NbS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   6.818
_cell_length_c   9.509
_cell_angle_alpha   90.812
_cell_angle_beta   91.612
_cell_angle_gamma   89.906
_symmetry_Int_Tables_number   1
_cell_volume   323.706
_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  0.762  0.106  0.973  1.0
  Nb  Nb1  1  0.268  0.150  0.644  1.0
  Nb  Nb2  1  0.269  0.603  0.659  1.0
  Nb  Nb3  1  0.747  0.851  0.353  1.0
  Nb  Nb4  1  0.747  0.397  0.344  1.0
  S  S5  1  0.508  0.625  0.180  1.0
  S  S6  1  0.255  0.861  0.461  1.0
  S  S7  1  0.254  0.390  0.446  1.0
  S  S8  1  0.761  0.617  0.553  1.0
  S  S9  1  0.035  0.369  0.819  1.0
  S  S10  1  0.760  0.135  0.534  1.0
  S  S11  1  0.500  0.118  0.203  1.0
  S  S12  1  0.515  0.887  0.794  1.0
  S  S13  1  0.525  0.370  0.818  1.0
  S  S14  1  0.909  0.626  0.155  1.0
  S  S15  1  0.994  0.118  0.208  1.0
  S  S16  1  0.040  0.889  0.795  1.0
[/CIF]
.