The material structure described by Nd6S3(OF4)2 crystallizes in the monoclinic Pm space group. There are twelve inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to two equivalent S(5), one F(15), one F(3), one F(9), two equivalent F(14), and two equivalent F(7) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to two equivalent S(6), one F(10), one F(16), one F(4), two equivalent F(12), and two equivalent F(8) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to two equivalent S(4), one O(1), one F(11), one F(5), two equivalent F(13), and two equivalent F(6) atoms. In the fourth Nd site, Nd(4) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(2), one F(12), one F(6), two equivalent F(11), and two equivalent F(4) atoms. In the fifth Nd site, Nd(5) is bonded in a 9-coordinate geometry to two equivalent S(3), one O(3), one F(13), one F(7), two equivalent F(5), and two equivalent F(9) atoms. In the sixth Nd site, Nd(6) is bonded in a 9-coordinate geometry to two equivalent S(1), one O(4), one F(14), one F(8), two equivalent F(10), and two equivalent F(3) atoms. In the seventh Nd site, Nd(7) is bonded in a 5-coordinate geometry to two equivalent S(5), two equivalent S(6), two equivalent O(3), one F(1), one F(16), and one F(9) atom. In the eighth Nd site, Nd(8) is bonded in a 5-coordinate geometry to two equivalent S(4), two equivalent S(6), one O(1), two equivalent O(4), one F(1), and one F(10) atom. In the ninth Nd site, Nd(9) is bonded in a 5-coordinate geometry to two equivalent S(4), two equivalent S(5), two equivalent O(2), one F(1), one F(11), and one F(15) atom. In the tenth Nd site, Nd(10) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), one O(3), one F(12), one F(2), and two equivalent F(16) atoms. In the eleventh Nd site, Nd(11) is bonded in a 5-coordinate geometry to two equivalent S(1), two equivalent S(3), one O(4), two equivalent O(1), one F(13), and one F(2) atom. In the twelfth Nd site, Nd(12) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), one O(2), one F(14), one F(2), and two equivalent F(15) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(11), two equivalent Nd(12), and two equivalent Nd(6) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(13)Nd4 tetrahedra, corners with two equivalent F(15)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid,  an edgeedge with one O(1)Nd4 tetrahedra,  an edgeedge with one F(10)Nd4 tetrahedra,  an edgeedge with one F(15)Nd4 tetrahedra, edges with two equivalent O(4)Nd4 tetrahedra, edges with two equivalent F(14)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(10), two equivalent Nd(12), and two equivalent Nd(4) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent S(1)Nd6 pentagonal pyramids, corners with two equivalent O(3)Nd4 tetrahedra, corners with two equivalent F(11)Nd4 tetrahedra, corners with two equivalent F(14)Nd4 tetrahedra, corners with two equivalent F(15)Nd4 tetrahedra, corners with two equivalent F(16)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid,  an edgeedge with one F(11)Nd4 tetrahedra,  an edgeedge with one F(15)Nd4 tetrahedra,  an edgeedge with one F(16)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, edges with two equivalent F(12)Nd4 tetrahedra, and faces with two equivalent S(2)Nd6 pentagonal pyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Nd(10), two equivalent Nd(11), and two equivalent Nd(5) atoms. In the fourth S site, S(4) is bonded to two equivalent Nd(3), two equivalent Nd(8), and two equivalent Nd(9) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent S(5)Nd6 pentagonal pyramids, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(13)Nd4 tetrahedra, corners with two equivalent F(15)Nd4 tetrahedra,  an edgeedge with one S(5)Nd6 pentagonal pyramid,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra,  an edgeedge with one F(13)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, edges with two equivalent F(11)Nd4 tetrahedra, and faces with two equivalent S(4)Nd6 pentagonal pyramids. In the fifth S site, S(5) is bonded to two equivalent Nd(1), two equivalent Nd(7), and two equivalent Nd(9) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent S(4)Nd6 pentagonal pyramids, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent O(3)Nd4 tetrahedra, corners with two equivalent F(11)Nd4 tetrahedra, corners with two equivalent F(14)Nd4 tetrahedra, corners with two equivalent F(16)Nd4 tetrahedra,  an edgeedge with one S(4)Nd6 pentagonal pyramid,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra,  an edgeedge with one F(14)Nd4 tetrahedra, edges with two equivalent F(15)Nd4 tetrahedra, edges with two equivalent F(9)Nd4 tetrahedra, and faces with two equivalent S(5)Nd6 pentagonal pyramids. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to two equivalent Nd(2), two equivalent Nd(7), and two equivalent Nd(8) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Nd(3), one Nd(8), and two equivalent Nd(11) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(11)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(4)Nd6 pentagonal pyramids, edges with two equivalent O(4)Nd4 tetrahedra, and edges with two equivalent F(13)Nd4 tetrahedra. In the second O site, O(2) is bonded to one Nd(12), one Nd(4), and two equivalent Nd(9) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids, corners with two equivalent S(4)Nd6 pentagonal pyramids, corners with two equivalent S(5)Nd6 pentagonal pyramids,  a cornercorner with one F(12)Nd4 tetrahedra,  a cornercorner with one F(14)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra,  an edgeedge with one S(4)Nd6 pentagonal pyramid,  an edgeedge with one S(5)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, edges with two equivalent F(11)Nd4 tetrahedra, and edges with two equivalent F(15)Nd4 tetrahedra. In the third O site, O(3) is bonded to one Nd(10), one Nd(5), and two equivalent Nd(7) atoms to form ONd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent S(5)Nd6 pentagonal pyramids,  a cornercorner with one F(12)Nd4 tetrahedra,  a cornercorner with one F(13)Nd4 tetrahedra, corners with two equivalent O(3)Nd4 tetrahedra,  an edgeedge with one S(5)Nd6 pentagonal pyramid, edges with two equivalent F(16)Nd4 tetrahedra, and edges with two equivalent F(9)Nd4 tetrahedra. In the fourth O site, O(4) is bonded to one Nd(11), one Nd(6), and two equivalent Nd(8) atoms to form ONd4 tetrahedra that share corners with two equivalent S(4)Nd6 pentagonal pyramids,  a cornercorner with one F(13)Nd4 tetrahedra,  a cornercorner with one F(14)Nd4 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra,  an edgeedge with one S(4)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(10)Nd4 tetrahedra. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Nd(7), one Nd(8), and one Nd(9) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Nd(10), one Nd(11), and one Nd(12) atom. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(6) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(4) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Nd(3) and two equivalent Nd(5) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Nd(4) and two equivalent Nd(3) atoms. In the seventh F site, F(7) is bonded in a trigonal non-coplanar geometry to one Nd(5) and two equivalent Nd(1) atoms. In the eighth F site, F(8) is bonded in a trigonal non-coplanar geometry to one Nd(6) and two equivalent Nd(2) atoms. In the ninth F site, F(9) is bonded to one Nd(1), one Nd(7), and two equivalent Nd(5) atoms to form FNd4 tetrahedra that share  a cornercorner with one F(15)Nd4 tetrahedra,  a cornercorner with one F(16)Nd4 tetrahedra, corners with two equivalent F(13)Nd4 tetrahedra, corners with two equivalent F(14)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra, edges with two equivalent S(5)Nd6 pentagonal pyramids, and edges with two equivalent O(3)Nd4 tetrahedra. In the tenth F site, F(10) is bonded to one Nd(2), one Nd(8), and two equivalent Nd(6) atoms to form FNd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids, corners with two equivalent S(4)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one F(16)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(12)Nd4 tetrahedra, corners with two equivalent F(14)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, and edges with two equivalent O(4)Nd4 tetrahedra. In the eleventh F site, F(11) is bonded to one Nd(3), one Nd(9), and two equivalent Nd(4) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent S(5)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one F(15)Nd4 tetrahedra, corners with two equivalent F(11)Nd4 tetrahedra, corners with two equivalent F(12)Nd4 tetrahedra, corners with two equivalent F(13)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(4)Nd6 pentagonal pyramids, and edges with two equivalent O(2)Nd4 tetrahedra. In the twelfth F site, F(12) is bonded to one Nd(10), one Nd(4), and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share  a cornercorner with one O(2)Nd4 tetrahedra,  a cornercorner with one O(3)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(11)Nd4 tetrahedra, corners with two equivalent F(12)Nd4 tetrahedra, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(16)Nd4 tetrahedra. In the thirteenth F site, F(13) is bonded to one Nd(11), one Nd(5), and two equivalent Nd(3) atoms to form FNd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids, corners with two equivalent S(4)Nd6 pentagonal pyramids,  a cornercorner with one O(3)Nd4 tetrahedra,  a cornercorner with one O(4)Nd4 tetrahedra, corners with two equivalent F(11)Nd4 tetrahedra, corners with two equivalent F(13)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(4)Nd6 pentagonal pyramid, and edges with two equivalent O(1)Nd4 tetrahedra. In the fourteenth F site, F(14) is bonded to one Nd(12), one Nd(6), and two equivalent Nd(1) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent S(5)Nd6 pentagonal pyramids,  a cornercorner with one O(2)Nd4 tetrahedra,  a cornercorner with one O(4)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(14)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(5)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent F(15)Nd4 tetrahedra. In the fifteenth F site, F(15) is bonded to one Nd(1), one Nd(9), and two equivalent Nd(12) atoms to form FNd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids, corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent S(4)Nd6 pentagonal pyramids,  a cornercorner with one F(11)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent F(15)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(5)Nd6 pentagonal pyramids, edges with two equivalent O(2)Nd4 tetrahedra, and edges with two equivalent F(14)Nd4 tetrahedra. In the sixteenth F site, F(16) is bonded to one Nd(2), one Nd(7), and two equivalent Nd(10) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent S(5)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent F(16)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent O(3)Nd4 tetrahedra, and edges with two equivalent F(12)Nd4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd6S3(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.876
_cell_length_b   13.586
_cell_length_c   13.680
_cell_angle_alpha   60.271
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   625.542
_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  0.500  0.055  0.227  1.0
  Nd  Nd1  1  0.500  0.718  0.056  1.0
  Nd  Nd2  1  0.500  0.237  0.712  1.0
  Nd  Nd3  1  0.000  0.947  0.762  1.0
  Nd  Nd4  1  0.000  0.291  0.946  1.0
  Nd  Nd5  1  0.000  0.763  0.293  1.0
  Nd  Nd6  1  0.500  0.388  0.138  1.0
  Nd  Nd7  1  0.500  0.474  0.397  1.0
  Nd  Nd8  1  0.500  0.138  0.477  1.0
  Nd  Nd9  1  0.000  0.602  0.860  1.0
  Nd  Nd10  1  0.000  0.525  0.602  1.0
  Nd  Nd11  1  0.000  0.858  0.536  1.0
  S  S12  1  0.500  0.728  0.471  1.0
  S  S13  1  0.500  0.803  0.722  1.0
  S  S14  1  0.500  0.473  0.810  1.0
  S  S15  1  0.000  0.276  0.531  1.0
  S  S16  1  0.000  0.187  0.281  1.0
  S  S17  1  0.000  0.534  0.183  1.0
  O  O18  1  0.500  0.433  0.587  1.0
  O  O19  1  0.000  0.017  0.565  1.0
  O  O20  1  0.000  0.416  0.021  1.0
  O  O21  1  0.000  0.568  0.412  1.0
  F  F22  1  0.500  0.334  0.333  1.0
  F  F23  1  0.000  0.662  0.666  1.0
  F  F24  1  0.500  0.894  0.203  1.0
  F  F25  1  0.500  0.902  0.892  1.0
  F  F26  1  0.500  0.206  0.904  1.0
  F  F27  1  0.000  0.106  0.796  1.0
  F  F28  1  0.000  0.096  0.104  1.0
  F  F29  1  0.000  0.800  0.097  1.0
  F  F30  1  0.500  0.247  0.072  1.0
  F  F31  1  0.500  0.683  0.247  1.0
  F  F32  1  0.500  0.070  0.682  1.0
  F  F33  1  0.000  0.748  0.929  1.0
  F  F34  1  0.000  0.321  0.754  1.0
  F  F35  1  0.000  0.933  0.322  1.0
  F  F36  1  0.500  0.978  0.433  1.0
  F  F37  1  0.500  0.590  0.976  1.0
[/CIF]
.
The material structure described by Nd6S3(OF4)2 crystallizes in the monoclinic Pm space group. There are twelve inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to two equivalent S(5), one F(15), one F(3), one F(9), two equivalent F(14), and two equivalent F(7) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to two equivalent S(6), one F(10), one F(16), one F(4), two equivalent F(12), and two equivalent F(8) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to two equivalent S(4), one O(1), one F(11), one F(5), two equivalent F(13), and two equivalent F(6) atoms. In the fourth Nd site, Nd(4) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(2), one F(12), one F(6), two equivalent F(11), and two equivalent F(4) atoms. In the fifth Nd site, Nd(5) is bonded in a 9-coordinate geometry to two equivalent S(3), one O(3), one F(13), one F(7), two equivalent F(5), and two equivalent F(9) atoms. In the sixth Nd site, Nd(6) is bonded in a 9-coordinate geometry to two equivalent S(1), one O(4), one F(14), one F(8), two equivalent F(10), and two equivalent F(3) atoms. In the seventh Nd site, Nd(7) is bonded in a 5-coordinate geometry to two equivalent S(5), two equivalent S(6), two equivalent O(3), one F(1), one F(16), and one F(9) atom. In the eighth Nd site, Nd(8) is bonded in a 5-coordinate geometry to two equivalent S(4), two equivalent S(6), one O(1), two equivalent O(4), one F(1), and one F(10) atom. In the ninth Nd site, Nd(9) is bonded in a 5-coordinate geometry to two equivalent S(4), two equivalent S(5), two equivalent O(2), one F(1), one F(11), and one F(15) atom. In the tenth Nd site, Nd(10) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), one O(3), one F(12), one F(2), and two equivalent F(16) atoms. In the eleventh Nd site, Nd(11) is bonded in a 5-coordinate geometry to two equivalent S(1), two equivalent S(3), one O(4), two equivalent O(1), one F(13), and one F(2) atom. In the twelfth Nd site, Nd(12) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), one O(2), one F(14), one F(2), and two equivalent F(15) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(11), two equivalent Nd(12), and two equivalent Nd(6) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(13)Nd4 tetrahedra, corners with two equivalent F(15)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid,  an edgeedge with one O(1)Nd4 tetrahedra,  an edgeedge with one F(10)Nd4 tetrahedra,  an edgeedge with one F(15)Nd4 tetrahedra, edges with two equivalent O(4)Nd4 tetrahedra, edges with two equivalent F(14)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(10), two equivalent Nd(12), and two equivalent Nd(4) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent S(1)Nd6 pentagonal pyramids, corners with two equivalent O(3)Nd4 tetrahedra, corners with two equivalent F(11)Nd4 tetrahedra, corners with two equivalent F(14)Nd4 tetrahedra, corners with two equivalent F(15)Nd4 tetrahedra, corners with two equivalent F(16)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid,  an edgeedge with one F(11)Nd4 tetrahedra,  an edgeedge with one F(15)Nd4 tetrahedra,  an edgeedge with one F(16)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, edges with two equivalent F(12)Nd4 tetrahedra, and faces with two equivalent S(2)Nd6 pentagonal pyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Nd(10), two equivalent Nd(11), and two equivalent Nd(5) atoms. In the fourth S site, S(4) is bonded to two equivalent Nd(3), two equivalent Nd(8), and two equivalent Nd(9) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent S(5)Nd6 pentagonal pyramids, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(13)Nd4 tetrahedra, corners with two equivalent F(15)Nd4 tetrahedra,  an edgeedge with one S(5)Nd6 pentagonal pyramid,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra,  an edgeedge with one F(13)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, edges with two equivalent F(11)Nd4 tetrahedra, and faces with two equivalent S(4)Nd6 pentagonal pyramids. In the fifth S site, S(5) is bonded to two equivalent Nd(1), two equivalent Nd(7), and two equivalent Nd(9) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent S(4)Nd6 pentagonal pyramids, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent O(3)Nd4 tetrahedra, corners with two equivalent F(11)Nd4 tetrahedra, corners with two equivalent F(14)Nd4 tetrahedra, corners with two equivalent F(16)Nd4 tetrahedra,  an edgeedge with one S(4)Nd6 pentagonal pyramid,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra,  an edgeedge with one F(14)Nd4 tetrahedra, edges with two equivalent F(15)Nd4 tetrahedra, edges with two equivalent F(9)Nd4 tetrahedra, and faces with two equivalent S(5)Nd6 pentagonal pyramids. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to two equivalent Nd(2), two equivalent Nd(7), and two equivalent Nd(8) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Nd(3), one Nd(8), and two equivalent Nd(11) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(11)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(4)Nd6 pentagonal pyramids, edges with two equivalent O(4)Nd4 tetrahedra, and edges with two equivalent F(13)Nd4 tetrahedra. In the second O site, O(2) is bonded to one Nd(12), one Nd(4), and two equivalent Nd(9) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids, corners with two equivalent S(4)Nd6 pentagonal pyramids, corners with two equivalent S(5)Nd6 pentagonal pyramids,  a cornercorner with one F(12)Nd4 tetrahedra,  a cornercorner with one F(14)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra,  an edgeedge with one S(4)Nd6 pentagonal pyramid,  an edgeedge with one S(5)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, edges with two equivalent F(11)Nd4 tetrahedra, and edges with two equivalent F(15)Nd4 tetrahedra. In the third O site, O(3) is bonded to one Nd(10), one Nd(5), and two equivalent Nd(7) atoms to form ONd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent S(5)Nd6 pentagonal pyramids,  a cornercorner with one F(12)Nd4 tetrahedra,  a cornercorner with one F(13)Nd4 tetrahedra, corners with two equivalent O(3)Nd4 tetrahedra,  an edgeedge with one S(5)Nd6 pentagonal pyramid, edges with two equivalent F(16)Nd4 tetrahedra, and edges with two equivalent F(9)Nd4 tetrahedra. In the fourth O site, O(4) is bonded to one Nd(11), one Nd(6), and two equivalent Nd(8) atoms to form ONd4 tetrahedra that share corners with two equivalent S(4)Nd6 pentagonal pyramids,  a cornercorner with one F(13)Nd4 tetrahedra,  a cornercorner with one F(14)Nd4 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra,  an edgeedge with one S(4)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(10)Nd4 tetrahedra. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Nd(7), one Nd(8), and one Nd(9) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Nd(10), one Nd(11), and one Nd(12) atom. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(6) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(4) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Nd(3) and two equivalent Nd(5) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Nd(4) and two equivalent Nd(3) atoms. In the seventh F site, F(7) is bonded in a trigonal non-coplanar geometry to one Nd(5) and two equivalent Nd(1) atoms. In the eighth F site, F(8) is bonded in a trigonal non-coplanar geometry to one Nd(6) and two equivalent Nd(2) atoms. In the ninth F site, F(9) is bonded to one Nd(1), one Nd(7), and two equivalent Nd(5) atoms to form FNd4 tetrahedra that share  a cornercorner with one F(15)Nd4 tetrahedra,  a cornercorner with one F(16)Nd4 tetrahedra, corners with two equivalent F(13)Nd4 tetrahedra, corners with two equivalent F(14)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra, edges with two equivalent S(5)Nd6 pentagonal pyramids, and edges with two equivalent O(3)Nd4 tetrahedra. In the tenth F site, F(10) is bonded to one Nd(2), one Nd(8), and two equivalent Nd(6) atoms to form FNd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids, corners with two equivalent S(4)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one F(16)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(12)Nd4 tetrahedra, corners with two equivalent F(14)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, and edges with two equivalent O(4)Nd4 tetrahedra. In the eleventh F site, F(11) is bonded to one Nd(3), one Nd(9), and two equivalent Nd(4) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent S(5)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one F(15)Nd4 tetrahedra, corners with two equivalent F(11)Nd4 tetrahedra, corners with two equivalent F(12)Nd4 tetrahedra, corners with two equivalent F(13)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(4)Nd6 pentagonal pyramids, and edges with two equivalent O(2)Nd4 tetrahedra. In the twelfth F site, F(12) is bonded to one Nd(10), one Nd(4), and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share  a cornercorner with one O(2)Nd4 tetrahedra,  a cornercorner with one O(3)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(11)Nd4 tetrahedra, corners with two equivalent F(12)Nd4 tetrahedra, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(16)Nd4 tetrahedra. In the thirteenth F site, F(13) is bonded to one Nd(11), one Nd(5), and two equivalent Nd(3) atoms to form FNd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids, corners with two equivalent S(4)Nd6 pentagonal pyramids,  a cornercorner with one O(3)Nd4 tetrahedra,  a cornercorner with one O(4)Nd4 tetrahedra, corners with two equivalent F(11)Nd4 tetrahedra, corners with two equivalent F(13)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(4)Nd6 pentagonal pyramid, and edges with two equivalent O(1)Nd4 tetrahedra. In the fourteenth F site, F(14) is bonded to one Nd(12), one Nd(6), and two equivalent Nd(1) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent S(5)Nd6 pentagonal pyramids,  a cornercorner with one O(2)Nd4 tetrahedra,  a cornercorner with one O(4)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(14)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(5)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent F(15)Nd4 tetrahedra. In the fifteenth F site, F(15) is bonded to one Nd(1), one Nd(9), and two equivalent Nd(12) atoms to form FNd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids, corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent S(4)Nd6 pentagonal pyramids,  a cornercorner with one F(11)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent F(15)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(5)Nd6 pentagonal pyramids, edges with two equivalent O(2)Nd4 tetrahedra, and edges with two equivalent F(14)Nd4 tetrahedra. In the sixteenth F site, F(16) is bonded to one Nd(2), one Nd(7), and two equivalent Nd(10) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids, corners with two equivalent S(5)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent F(16)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent O(3)Nd4 tetrahedra, and edges with two equivalent F(12)Nd4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd6S3(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.876
_cell_length_b   13.586
_cell_length_c   13.680
_cell_angle_alpha   60.271
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   625.542
_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  0.500  0.055  0.227  1.0
  Nd  Nd1  1  0.500  0.718  0.056  1.0
  Nd  Nd2  1  0.500  0.237  0.712  1.0
  Nd  Nd3  1  0.000  0.947  0.762  1.0
  Nd  Nd4  1  0.000  0.291  0.946  1.0
  Nd  Nd5  1  0.000  0.763  0.293  1.0
  Nd  Nd6  1  0.500  0.388  0.138  1.0
  Nd  Nd7  1  0.500  0.474  0.397  1.0
  Nd  Nd8  1  0.500  0.138  0.477  1.0
  Nd  Nd9  1  0.000  0.602  0.860  1.0
  Nd  Nd10  1  0.000  0.525  0.602  1.0
  Nd  Nd11  1  0.000  0.858  0.536  1.0
  S  S12  1  0.500  0.728  0.471  1.0
  S  S13  1  0.500  0.803  0.722  1.0
  S  S14  1  0.500  0.473  0.810  1.0
  S  S15  1  0.000  0.276  0.531  1.0
  S  S16  1  0.000  0.187  0.281  1.0
  S  S17  1  0.000  0.534  0.183  1.0
  O  O18  1  0.500  0.433  0.587  1.0
  O  O19  1  0.000  0.017  0.565  1.0
  O  O20  1  0.000  0.416  0.021  1.0
  O  O21  1  0.000  0.568  0.412  1.0
  F  F22  1  0.500  0.334  0.333  1.0
  F  F23  1  0.000  0.662  0.666  1.0
  F  F24  1  0.500  0.894  0.203  1.0
  F  F25  1  0.500  0.902  0.892  1.0
  F  F26  1  0.500  0.206  0.904  1.0
  F  F27  1  0.000  0.106  0.796  1.0
  F  F28  1  0.000  0.096  0.104  1.0
  F  F29  1  0.000  0.800  0.097  1.0
  F  F30  1  0.500  0.247  0.072  1.0
  F  F31  1  0.500  0.683  0.247  1.0
  F  F32  1  0.500  0.070  0.682  1.0
  F  F33  1  0.000  0.748  0.929  1.0
  F  F34  1  0.000  0.321  0.754  1.0
  F  F35  1  0.000  0.933  0.322  1.0
  F  F36  1  0.500  0.978  0.433  1.0
  F  F37  1  0.500  0.590  0.976  1.0
[/CIF]
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