TiCl4 Ti 0.000000 0.000000 0.000000 Cl 1.264483 -1.264483 1.264483 Cl 1.264483 1.264483 -1.264483 Cl -1.264483 1.264483 1.264483 Cl -1.264483 -1.264483 -1.264483 SiCl4 Cl 0.25630 -1.35590 1.48720 Cl 1.45040 1.41420 0.11690 Cl -1.81920 0.87850 0.19150 Cl 0.11270 -0.93720 -1.79570 Si -0.00020 0.00040 0.00010 CrO2Cl2 O 0.36470 20.17490 -0.00020 Cr 1.57160 19.20810 0.00010 O 2.87430 20.04110 0.00160 Cl 1.50640 18.00670 1.75400 Cl 1.50910 18.00920 -1.75570 H2S S -0.0000000000 0.0000000000 0.1031542421 H -0.9704559135 -0.0000000000 -0.8252339366 H 0.9704559135 -0.0000000000 -0.8252339366 Ti(IV)O4 Ti -0.1590861549 0.2022460030 0.2367307971 O -0.0792609096 1.9321008249 0.1541503231 O 1.2307625813 -0.8258603916 -0.6288321821 O -0.0536398980 -0.8380580931 -1.3938586737 O -0.9387756188 -0.4704283432 1.6318097356 V(V)O4 V -0.0002876782 0.0001118043 -0.0000000000 O 0.7503048103 0.6629187244 -1.4148645610 O 0.7503086058 0.6628824266 1.4148795509 O 0.1882716769 -1.7232202217 -0.0000223421 O -1.6880580182 0.3970976333 0.0000073521 Cr(VI)O4 Cr 0.0002749880 0.0001355851 0.0000000000 O 0.0771748365 1.6381965215 0.0000000000 O 1.5194275639 -0.6191178039 -0.0000000000 O -0.7987136822 -0.5097427364 -1.3390085106 O -0.7987136822 -0.5097427364 1.3390085106 Mn(VII)O4 Mn -0.0006851001 0.0001242827 -0.0000000023 O 0.6657764075 -0.6269732290 -1.2910087621 O 0.6657714394 -0.6269777975 1.2910091031 O -1.5518760887 -0.3133376113 -0.0000035287 O 0.2224691796 1.5669002543 0.0000031949 (S4O6)2- S 2.4557454369 0.2345628243 -0.0717406069 S -2.4428640018 0.2341198726 0.1387906567 S 0.7444908732 -0.9228471150 0.5936475698 S -0.7442271559 -0.7409418752 -0.7936938314 O 3.3928790925 -0.2408233181 0.9383025033 O -2.7606737860 -0.5536350287 1.3155971738 O 2.1311821219 1.6405012154 0.0235027377 O 2.7477399170 -0.2219499561 -1.4180107201 O -2.0930588224 1.6089176823 0.4191713353 O -3.3753265261 0.0583776819 -0.9677242070 Fe(Cp)2 C -1.1790733 6.6121611 -1.6852421 C -1.1748133 5.1712712 -1.7406214 C -2.5287483 4.7300634 -1.9674014 C -3.3697868 5.8982716 -2.0521799 C -2.5356412 7.0614719 -1.8777958 H -0.3179800 7.2441209 -1.5195593 H -0.3099661 4.5335540 -1.6237376 H -2.8569590 3.7035677 -2.0503510 H -4.4391008 5.9011695 -2.2098345 H -2.8699257 8.0893504 -1.8817873 Fe -2.4233081 5.8279046 -0.1485264 C -3.6675429 5.0436482 1.3881893 C -3.6718030 6.4845381 1.4435687 C -2.3178679 6.9257459 1.6703487 C -1.4768295 5.7575377 1.7551272 C -2.3109751 4.5943374 1.5807430 H -4.5286363 4.4116884 1.2225066 H -4.5366502 7.1222553 1.3266849 H -1.9896573 7.9522416 1.7532983 H -0.4075155 5.7546398 1.9127818 H -1.9766906 3.5664589 1.5847346 Fe(CO)5 Fe 0.0000000 0.0000000 0.0000000 C 1.8300000 0.0000000 0.0000000 O 2.9600000 0.0000000 0.0000000 C -0.9150000 -1.5850000 0.0000000 O -1.4800000 -2.5650000 0.0000000 C -0.9150000 1.5850000 0.0000000 O -1.4800000 2.5650000 0.0000000 C 0.0000000 0.0000000 1.8300000 O 0.0000000 0.0000000 2.9600000 C 0.0000000 0.0000000 -1.8300000 O 0.0000000 0.0000000 -2.9600000