The crystal structure described by TmPrS3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one S(3), two equivalent S(11), and three equivalent S(8) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Tm site, Tm(2) is bonded to one S(2), one S(3), two equivalent S(10), and two equivalent S(9) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the third Tm site, Tm(3) is bonded to one S(4), one S(7), two equivalent S(12), and three equivalent S(1) atoms to form a mixture of distorted corner, edge, and face-sharing TmS7 pentagonal bipyramids. In the fourth Tm site, Tm(4) is bonded to one S(5), one S(6), two equivalent S(12), and three equivalent S(4) atoms to form a mixture of distorted corner, edge, and face-sharing TmS7 pentagonal bipyramids. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one S(11), one S(12), two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one S(10), one S(4), two equivalent S(1), two equivalent S(6), and two equivalent S(7) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to one S(10), one S(11), two equivalent S(2), two equivalent S(5), and two equivalent S(6) atoms. In the fourth Pr site, Pr(4) is bonded in a 8-coordinate geometry to one S(11), two equivalent S(2), two equivalent S(8), and three equivalent S(9) atoms. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Tm(3) and two equivalent Pr(2) atoms to form distorted SPr2Tm3 trigonal bipyramids that share corners with four equivalent S(7)Pr4Tm square pyramids, corners with two equivalent S(6)Pr4Tm trigonal bipyramids, corners with four equivalent S(12)PrTm4 trigonal bipyramids, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids,  an edgeedge with one S(6)Pr4Tm trigonal bipyramid,  an edgeedge with one S(12)PrTm4 trigonal bipyramid, edges with four equivalent S(1)Pr2Tm3 trigonal bipyramids, and  a faceface with one S(7)Pr4Tm square pyramid. In the second S site, S(2) is bonded to one Tm(2), two equivalent Pr(3), and two equivalent Pr(4) atoms to form distorted SPr4Tm square pyramids that share corners with two equivalent S(8)Pr2Tm3 square pyramids,  a cornercorner with one S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(9)Pr3Tm2 trigonal bipyramids, corners with two equivalent S(5)Pr4Tm trigonal bipyramids, corners with two equivalent S(6)Pr4Tm trigonal bipyramids,  an edgeedge with one S(8)Pr2Tm3 square pyramid, edges with two equivalent S(2)Pr4Tm square pyramids,  an edgeedge with one S(5)Pr4Tm trigonal bipyramid,  an edgeedge with one S(6)Pr4Tm trigonal bipyramid, edges with three equivalent S(9)Pr3Tm2 trigonal bipyramids, and edges with two equivalent S(10)Pr2Tm2 trigonal pyramids. In the third S site, S(3) is bonded to one Tm(1), one Tm(2), and two equivalent Pr(1) atoms to form SPr2Tm2 tetrahedra that share  a cornercorner with one S(2)Pr4Tm square pyramid, corners with two equivalent S(7)Pr4Tm square pyramids, corners with three equivalent S(8)Pr2Tm3 square pyramids, corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(9)Pr3Tm2 trigonal bipyramids, corners with two equivalent S(5)Pr4Tm trigonal bipyramids, corners with two equivalent S(12)PrTm4 trigonal bipyramids, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids,  an edgeedge with one S(7)Pr4Tm square pyramid, and  an edgeedge with one S(5)Pr4Tm trigonal bipyramid. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Tm(3), three equivalent Tm(4), and one Pr(2) atom. In the fifth S site, S(5) is bonded to one Tm(4), two equivalent Pr(1), and two equivalent Pr(3) atoms to form SPr4Tm trigonal bipyramids that share corners with two equivalent S(2)Pr4Tm square pyramids, corners with two equivalent S(7)Pr4Tm square pyramids, corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(6)Pr4Tm trigonal bipyramids, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids,  an edgeedge with one S(2)Pr4Tm square pyramid,  an edgeedge with one S(7)Pr4Tm square pyramid,  an edgeedge with one S(3)Pr2Tm2 tetrahedra, edges with two equivalent S(5)Pr4Tm trigonal bipyramids, edges with two equivalent S(12)PrTm4 trigonal bipyramids, and  a faceface with one S(6)Pr4Tm trigonal bipyramid. In the sixth S site, S(6) is bonded to one Tm(4), two equivalent Pr(2), and two equivalent Pr(3) atoms to form distorted SPr4Tm trigonal bipyramids that share corners with two equivalent S(2)Pr4Tm square pyramids, corners with two equivalent S(7)Pr4Tm square pyramids, corners with two equivalent S(1)Pr2Tm3 trigonal bipyramids, corners with two equivalent S(5)Pr4Tm trigonal bipyramids, corners with two equivalent S(12)PrTm4 trigonal bipyramids,  an edgeedge with one S(2)Pr4Tm square pyramid,  an edgeedge with one S(7)Pr4Tm square pyramid,  an edgeedge with one S(1)Pr2Tm3 trigonal bipyramid, edges with two equivalent S(6)Pr4Tm trigonal bipyramids, edges with two equivalent S(10)Pr2Tm2 trigonal pyramids, and  a faceface with one S(5)Pr4Tm trigonal bipyramid. In the seventh S site, S(7) is bonded to one Tm(3), two equivalent Pr(1), and two equivalent Pr(2) atoms to form distorted SPr4Tm square pyramids that share corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(5)Pr4Tm trigonal bipyramids, corners with two equivalent S(6)Pr4Tm trigonal bipyramids, corners with four equivalent S(1)Pr2Tm3 trigonal bipyramids, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids, edges with two equivalent S(7)Pr4Tm square pyramids,  an edgeedge with one S(3)Pr2Tm2 tetrahedra,  an edgeedge with one S(5)Pr4Tm trigonal bipyramid,  an edgeedge with one S(6)Pr4Tm trigonal bipyramid, edges with two equivalent S(12)PrTm4 trigonal bipyramids, and  a faceface with one S(1)Pr2Tm3 trigonal bipyramid. In the eighth S site, S(8) is bonded to three equivalent Tm(1) and two equivalent Pr(4) atoms to form SPr2Tm3 square pyramids that share corners with two equivalent S(2)Pr4Tm square pyramids, corners with three equivalent S(3)Pr2Tm2 tetrahedra, corners with four equivalent S(9)Pr3Tm2 trigonal bipyramids,  an edgeedge with one S(2)Pr4Tm square pyramid, edges with four equivalent S(8)Pr2Tm3 square pyramids, and  an edgeedge with one S(9)Pr3Tm2 trigonal bipyramid. In the ninth S site, S(9) is bonded to two equivalent Tm(2) and three equivalent Pr(4) atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with two equivalent S(2)Pr4Tm square pyramids, corners with four equivalent S(8)Pr2Tm3 square pyramids, corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids,  an edgeedge with one S(8)Pr2Tm3 square pyramid, edges with three equivalent S(2)Pr4Tm square pyramids, edges with four equivalent S(9)Pr3Tm2 trigonal bipyramids, and  an edgeedge with one S(10)Pr2Tm2 trigonal pyramid. In the tenth S site, S(10) is bonded to two equivalent Tm(2), one Pr(2), and one Pr(3) atom to form SPr2Tm2 trigonal pyramids that share corners with two equivalent S(7)Pr4Tm square pyramids, corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(1)Pr2Tm3 trigonal bipyramids, corners with two equivalent S(9)Pr3Tm2 trigonal bipyramids, corners with two equivalent S(5)Pr4Tm trigonal bipyramids, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids, edges with two equivalent S(2)Pr4Tm square pyramids,  an edgeedge with one S(9)Pr3Tm2 trigonal bipyramid, and edges with two equivalent S(6)Pr4Tm trigonal bipyramids. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to two equivalent Tm(1), one Pr(1), one Pr(3), and one Pr(4) atom. In the twelfth S site, S(12) is bonded to two equivalent Tm(3), two equivalent Tm(4), and one Pr(1) atom to form distorted SPrTm4 trigonal bipyramids that share corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(6)Pr4Tm trigonal bipyramids, corners with four equivalent S(1)Pr2Tm3 trigonal bipyramids, edges with two equivalent S(7)Pr4Tm square pyramids,  an edgeedge with one S(1)Pr2Tm3 trigonal bipyramid, edges with two equivalent S(5)Pr4Tm trigonal bipyramids, and edges with two equivalent S(12)PrTm4 trigonal bipyramids. is represented by the CIF file [CIF]
data_PrTmS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.957
_cell_length_b   11.019
_cell_length_c   21.483
_cell_angle_alpha   78.578
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   918.180
_cell_formula_units_Z   8
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
  Pr  Pr0  1  0.250  0.303  0.766  1.0
  Pr  Pr1  1  0.750  0.697  0.234  1.0
  Pr  Pr2  1  0.250  0.909  0.864  1.0
  Pr  Pr3  1  0.750  0.091  0.136  1.0
  Pr  Pr4  1  0.250  0.691  0.733  1.0
  Pr  Pr5  1  0.750  0.309  0.267  1.0
  Pr  Pr6  1  0.250  0.799  0.537  1.0
  Pr  Pr7  1  0.750  0.201  0.463  1.0
  Tm  Tm8  1  0.250  0.553  0.417  1.0
  Tm  Tm9  1  0.750  0.447  0.583  1.0
  Tm  Tm10  1  0.250  0.971  0.351  1.0
  Tm  Tm11  1  0.750  0.029  0.649  1.0
  Tm  Tm12  1  0.250  0.819  0.046  1.0
  Tm  Tm13  1  0.750  0.181  0.954  1.0
  Tm  Tm14  1  0.250  0.478  0.087  1.0
  Tm  Tm15  1  0.750  0.522  0.913  1.0
  S  S16  1  0.250  0.086  0.036  1.0
  S  S17  1  0.750  0.914  0.964  1.0
  S  S18  1  0.250  0.204  0.365  1.0
  S  S19  1  0.750  0.796  0.635  1.0
  S  S20  1  0.250  0.746  0.325  1.0
  S  S21  1  0.750  0.254  0.675  1.0
  S  S22  1  0.250  0.635  0.964  1.0
  S  S23  1  0.750  0.365  0.036  1.0
  S  S24  1  0.250  0.506  0.220  1.0
  S  S25  1  0.750  0.494  0.780  1.0
  S  S26  1  0.250  0.253  0.173  1.0
  S  S27  1  0.750  0.747  0.827  1.0
  S  S28  1  0.250  0.875  0.163  1.0
  S  S29  1  0.750  0.125  0.837  1.0
  S  S30  1  0.250  0.357  0.514  1.0
  S  S31  1  0.750  0.643  0.486  1.0
  S  S32  1  0.250  0.058  0.556  1.0
  S  S33  1  0.750  0.942  0.444  1.0
  S  S34  1  0.250  0.964  0.729  1.0
  S  S35  1  0.750  0.036  0.271  1.0
  S  S36  1  0.250  0.545  0.634  1.0
  S  S37  1  0.750  0.455  0.366  1.0
  S  S38  1  0.250  0.342  0.902  1.0
  S  S39  1  0.750  0.658  0.098  1.0
[/CIF]
.
The crystal structure described by TmPrS3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one S(3), two equivalent S(11), and three equivalent S(8) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Tm site, Tm(2) is bonded to one S(2), one S(3), two equivalent S(10), and two equivalent S(9) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the third Tm site, Tm(3) is bonded to one S(4), one S(7), two equivalent S(12), and three equivalent S(1) atoms to form a mixture of distorted corner, edge, and face-sharing TmS7 pentagonal bipyramids. In the fourth Tm site, Tm(4) is bonded to one S(5), one S(6), two equivalent S(12), and three equivalent S(4) atoms to form a mixture of distorted corner, edge, and face-sharing TmS7 pentagonal bipyramids. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one S(11), one S(12), two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one S(10), one S(4), two equivalent S(1), two equivalent S(6), and two equivalent S(7) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to one S(10), one S(11), two equivalent S(2), two equivalent S(5), and two equivalent S(6) atoms. In the fourth Pr site, Pr(4) is bonded in a 8-coordinate geometry to one S(11), two equivalent S(2), two equivalent S(8), and three equivalent S(9) atoms. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Tm(3) and two equivalent Pr(2) atoms to form distorted SPr2Tm3 trigonal bipyramids that share corners with four equivalent S(7)Pr4Tm square pyramids, corners with two equivalent S(6)Pr4Tm trigonal bipyramids, corners with four equivalent S(12)PrTm4 trigonal bipyramids, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids,  an edgeedge with one S(6)Pr4Tm trigonal bipyramid,  an edgeedge with one S(12)PrTm4 trigonal bipyramid, edges with four equivalent S(1)Pr2Tm3 trigonal bipyramids, and  a faceface with one S(7)Pr4Tm square pyramid. In the second S site, S(2) is bonded to one Tm(2), two equivalent Pr(3), and two equivalent Pr(4) atoms to form distorted SPr4Tm square pyramids that share corners with two equivalent S(8)Pr2Tm3 square pyramids,  a cornercorner with one S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(9)Pr3Tm2 trigonal bipyramids, corners with two equivalent S(5)Pr4Tm trigonal bipyramids, corners with two equivalent S(6)Pr4Tm trigonal bipyramids,  an edgeedge with one S(8)Pr2Tm3 square pyramid, edges with two equivalent S(2)Pr4Tm square pyramids,  an edgeedge with one S(5)Pr4Tm trigonal bipyramid,  an edgeedge with one S(6)Pr4Tm trigonal bipyramid, edges with three equivalent S(9)Pr3Tm2 trigonal bipyramids, and edges with two equivalent S(10)Pr2Tm2 trigonal pyramids. In the third S site, S(3) is bonded to one Tm(1), one Tm(2), and two equivalent Pr(1) atoms to form SPr2Tm2 tetrahedra that share  a cornercorner with one S(2)Pr4Tm square pyramid, corners with two equivalent S(7)Pr4Tm square pyramids, corners with three equivalent S(8)Pr2Tm3 square pyramids, corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(9)Pr3Tm2 trigonal bipyramids, corners with two equivalent S(5)Pr4Tm trigonal bipyramids, corners with two equivalent S(12)PrTm4 trigonal bipyramids, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids,  an edgeedge with one S(7)Pr4Tm square pyramid, and  an edgeedge with one S(5)Pr4Tm trigonal bipyramid. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Tm(3), three equivalent Tm(4), and one Pr(2) atom. In the fifth S site, S(5) is bonded to one Tm(4), two equivalent Pr(1), and two equivalent Pr(3) atoms to form SPr4Tm trigonal bipyramids that share corners with two equivalent S(2)Pr4Tm square pyramids, corners with two equivalent S(7)Pr4Tm square pyramids, corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(6)Pr4Tm trigonal bipyramids, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids,  an edgeedge with one S(2)Pr4Tm square pyramid,  an edgeedge with one S(7)Pr4Tm square pyramid,  an edgeedge with one S(3)Pr2Tm2 tetrahedra, edges with two equivalent S(5)Pr4Tm trigonal bipyramids, edges with two equivalent S(12)PrTm4 trigonal bipyramids, and  a faceface with one S(6)Pr4Tm trigonal bipyramid. In the sixth S site, S(6) is bonded to one Tm(4), two equivalent Pr(2), and two equivalent Pr(3) atoms to form distorted SPr4Tm trigonal bipyramids that share corners with two equivalent S(2)Pr4Tm square pyramids, corners with two equivalent S(7)Pr4Tm square pyramids, corners with two equivalent S(1)Pr2Tm3 trigonal bipyramids, corners with two equivalent S(5)Pr4Tm trigonal bipyramids, corners with two equivalent S(12)PrTm4 trigonal bipyramids,  an edgeedge with one S(2)Pr4Tm square pyramid,  an edgeedge with one S(7)Pr4Tm square pyramid,  an edgeedge with one S(1)Pr2Tm3 trigonal bipyramid, edges with two equivalent S(6)Pr4Tm trigonal bipyramids, edges with two equivalent S(10)Pr2Tm2 trigonal pyramids, and  a faceface with one S(5)Pr4Tm trigonal bipyramid. In the seventh S site, S(7) is bonded to one Tm(3), two equivalent Pr(1), and two equivalent Pr(2) atoms to form distorted SPr4Tm square pyramids that share corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(5)Pr4Tm trigonal bipyramids, corners with two equivalent S(6)Pr4Tm trigonal bipyramids, corners with four equivalent S(1)Pr2Tm3 trigonal bipyramids, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids, edges with two equivalent S(7)Pr4Tm square pyramids,  an edgeedge with one S(3)Pr2Tm2 tetrahedra,  an edgeedge with one S(5)Pr4Tm trigonal bipyramid,  an edgeedge with one S(6)Pr4Tm trigonal bipyramid, edges with two equivalent S(12)PrTm4 trigonal bipyramids, and  a faceface with one S(1)Pr2Tm3 trigonal bipyramid. In the eighth S site, S(8) is bonded to three equivalent Tm(1) and two equivalent Pr(4) atoms to form SPr2Tm3 square pyramids that share corners with two equivalent S(2)Pr4Tm square pyramids, corners with three equivalent S(3)Pr2Tm2 tetrahedra, corners with four equivalent S(9)Pr3Tm2 trigonal bipyramids,  an edgeedge with one S(2)Pr4Tm square pyramid, edges with four equivalent S(8)Pr2Tm3 square pyramids, and  an edgeedge with one S(9)Pr3Tm2 trigonal bipyramid. In the ninth S site, S(9) is bonded to two equivalent Tm(2) and three equivalent Pr(4) atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with two equivalent S(2)Pr4Tm square pyramids, corners with four equivalent S(8)Pr2Tm3 square pyramids, corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids,  an edgeedge with one S(8)Pr2Tm3 square pyramid, edges with three equivalent S(2)Pr4Tm square pyramids, edges with four equivalent S(9)Pr3Tm2 trigonal bipyramids, and  an edgeedge with one S(10)Pr2Tm2 trigonal pyramid. In the tenth S site, S(10) is bonded to two equivalent Tm(2), one Pr(2), and one Pr(3) atom to form SPr2Tm2 trigonal pyramids that share corners with two equivalent S(7)Pr4Tm square pyramids, corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(1)Pr2Tm3 trigonal bipyramids, corners with two equivalent S(9)Pr3Tm2 trigonal bipyramids, corners with two equivalent S(5)Pr4Tm trigonal bipyramids, corners with two equivalent S(10)Pr2Tm2 trigonal pyramids, edges with two equivalent S(2)Pr4Tm square pyramids,  an edgeedge with one S(9)Pr3Tm2 trigonal bipyramid, and edges with two equivalent S(6)Pr4Tm trigonal bipyramids. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to two equivalent Tm(1), one Pr(1), one Pr(3), and one Pr(4) atom. In the twelfth S site, S(12) is bonded to two equivalent Tm(3), two equivalent Tm(4), and one Pr(1) atom to form distorted SPrTm4 trigonal bipyramids that share corners with two equivalent S(3)Pr2Tm2 tetrahedra, corners with two equivalent S(6)Pr4Tm trigonal bipyramids, corners with four equivalent S(1)Pr2Tm3 trigonal bipyramids, edges with two equivalent S(7)Pr4Tm square pyramids,  an edgeedge with one S(1)Pr2Tm3 trigonal bipyramid, edges with two equivalent S(5)Pr4Tm trigonal bipyramids, and edges with two equivalent S(12)PrTm4 trigonal bipyramids. is represented by the CIF file [CIF]
data_PrTmS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.957
_cell_length_b   11.019
_cell_length_c   21.483
_cell_angle_alpha   78.578
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   918.180
_cell_formula_units_Z   8
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
  Pr  Pr0  1  0.250  0.303  0.766  1.0
  Pr  Pr1  1  0.750  0.697  0.234  1.0
  Pr  Pr2  1  0.250  0.909  0.864  1.0
  Pr  Pr3  1  0.750  0.091  0.136  1.0
  Pr  Pr4  1  0.250  0.691  0.733  1.0
  Pr  Pr5  1  0.750  0.309  0.267  1.0
  Pr  Pr6  1  0.250  0.799  0.537  1.0
  Pr  Pr7  1  0.750  0.201  0.463  1.0
  Tm  Tm8  1  0.250  0.553  0.417  1.0
  Tm  Tm9  1  0.750  0.447  0.583  1.0
  Tm  Tm10  1  0.250  0.971  0.351  1.0
  Tm  Tm11  1  0.750  0.029  0.649  1.0
  Tm  Tm12  1  0.250  0.819  0.046  1.0
  Tm  Tm13  1  0.750  0.181  0.954  1.0
  Tm  Tm14  1  0.250  0.478  0.087  1.0
  Tm  Tm15  1  0.750  0.522  0.913  1.0
  S  S16  1  0.250  0.086  0.036  1.0
  S  S17  1  0.750  0.914  0.964  1.0
  S  S18  1  0.250  0.204  0.365  1.0
  S  S19  1  0.750  0.796  0.635  1.0
  S  S20  1  0.250  0.746  0.325  1.0
  S  S21  1  0.750  0.254  0.675  1.0
  S  S22  1  0.250  0.635  0.964  1.0
  S  S23  1  0.750  0.365  0.036  1.0
  S  S24  1  0.250  0.506  0.220  1.0
  S  S25  1  0.750  0.494  0.780  1.0
  S  S26  1  0.250  0.253  0.173  1.0
  S  S27  1  0.750  0.747  0.827  1.0
  S  S28  1  0.250  0.875  0.163  1.0
  S  S29  1  0.750  0.125  0.837  1.0
  S  S30  1  0.250  0.357  0.514  1.0
  S  S31  1  0.750  0.643  0.486  1.0
  S  S32  1  0.250  0.058  0.556  1.0
  S  S33  1  0.750  0.942  0.444  1.0
  S  S34  1  0.250  0.964  0.729  1.0
  S  S35  1  0.750  0.036  0.271  1.0
  S  S36  1  0.250  0.545  0.634  1.0
  S  S37  1  0.750  0.455  0.366  1.0
  S  S38  1  0.250  0.342  0.902  1.0
  S  S39  1  0.750  0.658  0.098  1.0
[/CIF]
.