The material structure described by Nd3SOF5 crystallizes in the monoclinic Pm space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(1), one O(2), one F(1), two equivalent F(6), and two equivalent F(9) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(2), one F(2), one F(7), two equivalent F(10), and two equivalent F(4) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(1), one F(3), one F(7), two equivalent F(5), and two equivalent F(8) atoms. In the fourth Nd site, Nd(4) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent O(2), one F(4), one F(8), one F(9), and two equivalent F(3) atoms. In the fifth Nd site, Nd(5) is bonded in a 9-coordinate geometry to two equivalent S(1), one F(10), one F(5), one F(9), two equivalent F(1), and two equivalent F(7) atoms. In the sixth Nd site, Nd(6) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent O(1), one F(10), one F(6), one F(8), and two equivalent F(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(4), two equivalent Nd(5), and two equivalent Nd(6) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one F(7)Nd4 tetrahedra, edges with two equivalent F(10)Nd4 tetrahedra, edges with two equivalent F(8)Nd4 tetrahedra, edges with two equivalent F(9)Nd4 tetrahedra, and faces with two equivalent S(1)Nd6 pentagonal pyramids. In the second S site, S(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Nd(3) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one F(10)Nd4 tetrahedra,  an edgeedge with one F(8)Nd4 tetrahedra,  an edgeedge with one F(9)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, edges with two equivalent F(7)Nd4 tetrahedra, and faces with two equivalent S(2)Nd6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(6) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(2)Nd4 tetrahedra,  a cornercorner with one F(7)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(8)Nd4 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(4) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one F(7)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(9)Nd4 tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(5) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(6) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Nd(3) and two equivalent Nd(4) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(4) and two equivalent Nd(2) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Nd(5) and two equivalent Nd(3) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Nd(6) and two equivalent Nd(1) atoms. In the seventh F site, F(7) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(5) atoms to form FNd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(10)Nd4 tetrahedra. In the eighth F site, F(8) is bonded to one Nd(4), one Nd(6), and two equivalent Nd(3) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent O(1)Nd4 tetrahedra. In the ninth F site, F(9) is bonded to one Nd(4), one Nd(5), and two equivalent Nd(1) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(8)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent O(2)Nd4 tetrahedra. In the tenth F site, F(10) is bonded to one Nd(5), one Nd(6), and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(8)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent F(7)Nd4 tetrahedra. is represented by the CIF card [CIF]
data_Nd3SOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.845
_cell_length_b   9.733
_cell_length_c   9.779
_cell_angle_alpha   60.413
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.231
_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
  Nd  Nd0  1  0.000  0.417  0.867  1.0
  Nd  Nd1  1  0.000  0.868  0.728  1.0
  Nd  Nd2  1  0.000  0.702  0.415  1.0
  Nd  Nd3  1  0.500  0.595  0.105  1.0
  Nd  Nd4  1  0.500  0.123  0.286  1.0
  Nd  Nd5  1  0.500  0.296  0.597  1.0
  S  S6  1  0.000  0.329  0.333  1.0
  S  S7  1  0.500  0.673  0.662  1.0
  O  O8  1  0.000  0.436  0.613  1.0
  O  O9  1  0.000  0.616  0.948  1.0
  F  F10  1  0.000  0.160  0.120  1.0
  F  F11  1  0.000  0.113  0.726  1.0
  F  F12  1  0.000  0.724  0.163  1.0
  F  F13  1  0.500  0.854  0.881  1.0
  F  F14  1  0.500  0.878  0.285  1.0
  F  F15  1  0.500  0.273  0.851  1.0
  F  F16  1  0.000  0.953  0.433  1.0
  F  F17  1  0.500  0.569  0.374  1.0
  F  F18  1  0.500  0.377  0.047  1.0
  F  F19  1  0.500  0.045  0.567  1.0
[/CIF]
.
The material structure described by Nd3SOF5 crystallizes in the monoclinic Pm space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(1), one O(2), one F(1), two equivalent F(6), and two equivalent F(9) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(2), one F(2), one F(7), two equivalent F(10), and two equivalent F(4) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(1), one F(3), one F(7), two equivalent F(5), and two equivalent F(8) atoms. In the fourth Nd site, Nd(4) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent O(2), one F(4), one F(8), one F(9), and two equivalent F(3) atoms. In the fifth Nd site, Nd(5) is bonded in a 9-coordinate geometry to two equivalent S(1), one F(10), one F(5), one F(9), two equivalent F(1), and two equivalent F(7) atoms. In the sixth Nd site, Nd(6) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent O(1), one F(10), one F(6), one F(8), and two equivalent F(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(4), two equivalent Nd(5), and two equivalent Nd(6) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one F(7)Nd4 tetrahedra, edges with two equivalent F(10)Nd4 tetrahedra, edges with two equivalent F(8)Nd4 tetrahedra, edges with two equivalent F(9)Nd4 tetrahedra, and faces with two equivalent S(1)Nd6 pentagonal pyramids. In the second S site, S(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Nd(3) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one F(10)Nd4 tetrahedra,  an edgeedge with one F(8)Nd4 tetrahedra,  an edgeedge with one F(9)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, edges with two equivalent F(7)Nd4 tetrahedra, and faces with two equivalent S(2)Nd6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(6) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(2)Nd4 tetrahedra,  a cornercorner with one F(7)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(8)Nd4 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(4) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one F(7)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(9)Nd4 tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(5) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(6) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Nd(3) and two equivalent Nd(4) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(4) and two equivalent Nd(2) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Nd(5) and two equivalent Nd(3) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Nd(6) and two equivalent Nd(1) atoms. In the seventh F site, F(7) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(5) atoms to form FNd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(10)Nd4 tetrahedra. In the eighth F site, F(8) is bonded to one Nd(4), one Nd(6), and two equivalent Nd(3) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent O(1)Nd4 tetrahedra. In the ninth F site, F(9) is bonded to one Nd(4), one Nd(5), and two equivalent Nd(1) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(8)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent O(2)Nd4 tetrahedra. In the tenth F site, F(10) is bonded to one Nd(5), one Nd(6), and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(8)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent F(7)Nd4 tetrahedra. is represented by the CIF card [CIF]
data_Nd3SOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.845
_cell_length_b   9.733
_cell_length_c   9.779
_cell_angle_alpha   60.413
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.231
_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
  Nd  Nd0  1  0.000  0.417  0.867  1.0
  Nd  Nd1  1  0.000  0.868  0.728  1.0
  Nd  Nd2  1  0.000  0.702  0.415  1.0
  Nd  Nd3  1  0.500  0.595  0.105  1.0
  Nd  Nd4  1  0.500  0.123  0.286  1.0
  Nd  Nd5  1  0.500  0.296  0.597  1.0
  S  S6  1  0.000  0.329  0.333  1.0
  S  S7  1  0.500  0.673  0.662  1.0
  O  O8  1  0.000  0.436  0.613  1.0
  O  O9  1  0.000  0.616  0.948  1.0
  F  F10  1  0.000  0.160  0.120  1.0
  F  F11  1  0.000  0.113  0.726  1.0
  F  F12  1  0.000  0.724  0.163  1.0
  F  F13  1  0.500  0.854  0.881  1.0
  F  F14  1  0.500  0.878  0.285  1.0
  F  F15  1  0.500  0.273  0.851  1.0
  F  F16  1  0.000  0.953  0.433  1.0
  F  F17  1  0.500  0.569  0.374  1.0
  F  F18  1  0.500  0.377  0.047  1.0
  F  F19  1  0.500  0.045  0.567  1.0
[/CIF]
.