# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'PTE' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C0 C -2.94200 -1.13400 -0.40800 1.000 C1 C -4.20700 -1.38200 0.41600 1.000 C2 C -5.31800 -1.80700 -0.50000 1.000 S3 S -4.92700 -2.89900 -1.82600 1.000 C4 C -6.59100 -1.38300 -0.36100 1.000 S5 S -7.86500 -1.91100 -1.45700 1.000 W6 W -9.77500 -0.88800 -0.40200 1.000 C7 C -6.92400 -0.44500 0.77400 1.000 N8 N -7.04200 0.92700 0.22900 1.000 C9 C -6.94700 2.02700 1.10800 1.000 C10 C -7.36200 3.30100 0.70800 1.000 O11 O -7.82100 3.48700 -0.40900 1.000 N12 N -7.24400 4.32300 1.58400 1.000 C13 C -6.73100 4.10300 2.82500 1.000 N14 N -6.61700 5.15500 3.69800 1.000 N15 N -6.34000 2.90600 3.20900 1.000 C16 C -6.43400 1.85500 2.38600 1.000 N17 N -6.02400 0.59800 2.79900 1.000 C18 C -5.78000 -0.44600 1.79800 1.000 O19 O -4.55300 -0.18900 1.11600 1.000 C20 C 7.17000 1.34400 -0.91200 1.000 C21 C 8.46600 1.77200 -0.22100 1.000 C22 C 9.52200 2.00100 -1.26600 1.000 S23 S 9.08600 2.83200 -2.75700 1.000 C24 C 10.78900 1.59800 -1.10200 1.000 S25 S 11.97200 1.90400 -2.37100 1.000 C26 C 11.18100 0.88000 0.16600 1.000 N27 N 11.20200 -0.56900 -0.09300 1.000 C28 C 11.15200 -1.46000 1.00000 1.000 C29 C 11.49300 -2.80800 0.84600 1.000 O30 O 11.84700 -3.24300 -0.24000 1.000 N31 N 11.42700 -3.61700 1.92600 1.000 C32 C 11.02500 -3.12200 3.12800 1.000 N33 N 10.95800 -3.96400 4.21000 1.000 N34 N 10.70500 -1.85500 3.28000 1.000 C35 C 10.75700 -1.00300 2.24900 1.000 N36 N 10.42400 0.33100 2.41500 1.000 C37 C 10.12000 1.15100 1.23900 1.000 O38 O 8.85300 0.76200 0.71100 1.000 P39 P -0.55800 -0.60800 -0.46100 1.000 O40 O 0.68700 -0.16200 0.45700 1.000 O41 O -0.18900 -1.96500 -1.24400 1.000 O42 O -0.85600 0.46100 -1.44100 1.000 O43 O -1.84800 -0.85800 0.46900 1.000 P44 P 4.78800 0.83200 -0.74300 1.000 O45 O 3.58400 0.61800 0.30400 1.000 O46 O 4.38100 1.97200 -1.80400 1.000 O47 O 5.05100 -0.43700 -1.45800 1.000 O48 O 6.11500 1.28600 0.04900 1.000 Mg49 Mg 2.11400 0.10400 -0.67400 1.000 O50 O 1.69500 1.41900 -1.89100 1.000 O51 O 2.48800 -1.46100 -1.56700 1.000 H52 H -3.10200 -0.28200 -1.06900 1.000 H53 H -2.71700 -2.01800 -1.00400 1.000 H54 H -4.01400 -2.17700 1.13700 1.000 H55 H -6.11100 -2.92600 -2.46300 1.000 H56 H -7.85800 -0.74500 1.25000 1.000 H57 H -7.18200 1.06600 -0.72100 1.000 H58 H -7.52600 5.21500 1.32800 1.000 H59 H -6.90100 6.04300 3.42800 1.000 H60 H -6.25300 5.01200 4.58600 1.000 H61 H -5.89800 0.41000 3.74200 1.000 H62 H -5.72900 -1.41800 2.28800 1.000 H63 H 6.91600 2.06700 -1.68700 1.000 H64 H 7.30600 0.36100 -1.36200 1.000 H65 H 8.29100 2.70400 0.31800 1.000 H66 H 10.24300 2.72000 -3.43400 1.000 H67 H 12.79400 2.74900 -1.72500 1.000 H68 H 12.15900 1.21800 0.50600 1.000 H69 H 11.25100 -0.90700 -1.00100 1.000 H70 H 11.66000 -4.55500 1.84200 1.000 H71 H 10.67700 -3.62200 5.07300 1.000 H72 H 11.18800 -4.90100 4.11000 1.000 H73 H 10.39300 0.72000 3.30300 1.000 H74 H 10.11100 2.20800 1.50600 1.000 H75 H -0.00200 -2.63400 -0.57100 1.000 H76 H 4.21900 2.78000 -1.29800 1.000 H77 H 17.97800 4.98800 -25.71500 1.000 H78 H 1.50600 2.22000 -1.38200 1.000 H79 H 21.31200 4.60200 -24.20700 1.000 H80 H 2.70100 -2.12200 -0.89500 1.000