No title                                
           1
    13.835340    0.000000    0.000000
     0.000000   13.835340    0.000000
     0.000000    0.000000   24.767960
   Ti   O    Si   C    H 
    72   154     1     4    21
Direct configuration=     1
   0.99744623  0.16283528  0.58308740
   0.16886872  0.33318793  0.27428716
   0.00442517  0.16730667  0.45829324
   0.16886872  0.33318793  0.39306925
   0.00220205  0.16652126  0.33367821
   0.17060242  0.33634469  0.51355478
   0.00220205  0.16652126  0.21489612
   0.16017379  0.32019310  0.63259474
   0.00311039  0.50111163  0.58424371
   0.16886872  0.66652126  0.27428716
   0.00376365  0.50277919  0.45890386
   0.16886872  0.66652126  0.39306925
   0.00220205  0.49985460  0.33367821
   0.17358910  0.67270415  0.51331081
   0.00220205  0.49985460  0.21489612
   0.15986174  0.66228297  0.63136131
   0.00106242  0.83651938  0.58547358
   0.16886872  0.99985460  0.27428716
   0.00007814  0.83179332  0.45914705
   0.16886872  0.99985460  0.39306925
   0.00220205  0.83318793  0.33367821
   0.17051783  0.00083325  0.51206875
   0.00220205  0.83318793  0.21489612
   0.16022323  0.99611328  0.63245818
   0.33322714  0.16211323  0.58674409
   0.50220205  0.33318793  0.27428716
   0.33675395  0.16881353  0.45998696
   0.50220205  0.33318793  0.39306925
   0.33553538  0.16652126  0.33367821
   0.50515754  0.33653931  0.51379164
   0.33553538  0.16652126  0.21489612
   0.49007060  0.32576836  0.63309451
   0.33126875  0.49861853  0.58710068
   0.50220205  0.66652126  0.27428716
   0.33619526  0.50120695  0.46006469
   0.50220205  0.66652126  0.39306925
   0.33553538  0.49985460  0.33367821
   0.50362664  0.66766594  0.51322649
   0.33553538  0.49985460  0.21489612
   0.49134834  0.65809616  0.63327976
   0.33744622  0.83635209  0.58380385
   0.50220205  0.99985460  0.27428716
   0.33720302  0.83407355  0.45837443
   0.50220205  0.99985460  0.39306925
   0.33553538  0.83318793  0.33367821
   0.50080159  0.99827739  0.51418730
   0.33553538  0.83318793  0.21489612
   0.51195192  0.01127238  0.63318626
   0.67370464  0.17211465  0.58481125
   0.83553538  0.33318793  0.27428716
   0.66666653  0.16495152  0.45898661
   0.83553538  0.33318793  0.39306925
   0.66886872  0.16652126  0.33367821
   0.83623885  0.33272342  0.51085242
   0.66886872  0.16652126  0.21489612
   0.84182254  0.34144809  0.63065039
   0.66878230  0.49914355  0.58407897
   0.83553538  0.66652126  0.27428716
   0.67108848  0.50123053  0.45867189
   0.83553538  0.66652126  0.39306925
   0.66886872  0.49985460  0.33367821
   0.83376238  0.66529947  0.51722720
   0.66886872  0.49985460  0.21489612
   0.84198174  0.67488890  0.63828259
   0.66292218  0.83022533  0.58658554
   0.83553538  0.99985460  0.27428716
   0.67030157  0.83363140  0.45970490
   0.83553538  0.99985460  0.39306925
   0.66886872  0.83318793  0.33367821
   0.83612898  0.00173862  0.51284077
   0.66886872  0.83318793  0.21489612
   0.82398444  0.99222178  0.63260750
   0.09779216  0.26701291  0.57333257
   0.26290205  0.23915460  0.27428716
   0.07483538  0.09388793  0.27428716
   0.23257974  0.06557579  0.57448941
   0.10286478  0.26726520  0.45385836
   0.26290205  0.23915460  0.39306925
   0.07483538  0.09388793  0.39306925
   0.23537342  0.06647392  0.45338442
   0.09623538  0.26055460  0.33367821
   0.26818036  0.23238386  0.51386703
   0.06796190  0.10007970  0.51234627
   0.24150205  0.07248793  0.33367821
   0.09623538  0.26055460  0.21489612
   0.26599009  0.23740101  0.63404007
   0.07285891  0.09958450  0.63153696
   0.24150205  0.07248793  0.21489612
   0.09948309  0.60552947  0.57299287
   0.26290205  0.57248793  0.27428716
   0.07483538  0.42722126  0.27428716
   0.23272307  0.39770893  0.57531734
   0.10365012  0.60151865  0.45353505
   0.26290205  0.57248793  0.39306925
   0.07483538  0.42722126  0.39306925
   0.23472947  0.39904494  0.45396490
   0.09623538  0.59388793  0.33367821
   0.26823807  0.56574218  0.51368734
   0.06924621  0.43523656  0.51265252
   0.24150205  0.40582126  0.33367821
   0.09623538  0.59388793  0.21489612
   0.26614727  0.57453610  0.63393670
   0.08191609  0.43968525  0.63059233
   0.24150205  0.40582126  0.21489612
   0.10155796  0.93512237  0.57212266
   0.26290205  0.90582126  0.27428716
   0.07483538  0.76055460  0.27428716
   0.23659682  0.73294506  0.57361635
   0.10292774  0.93438733  0.45362937
   0.26290205  0.90582126  0.39306925
   0.07483538  0.76055460  0.39306925
   0.23585459  0.73369325  0.45326506
   0.09623538  0.92722126  0.33367821
   0.27054711  0.90014805  0.51251590
   0.06923403  0.76825601  0.51262721
   0.24150205  0.73915460  0.33367821
   0.09623538  0.92722126  0.21489612
   0.27026660  0.90866678  0.63038334
   0.08298710  0.77545299  0.63132285
   0.24150205  0.73915460  0.21489612
   0.43515638  0.26315508  0.57457866
   0.59623538  0.23915460  0.27428716
   0.40816872  0.09388793  0.27428716
   0.57096191  0.06965847  0.57477215
   0.43567043  0.26713448  0.45357932
   0.59623538  0.23915460  0.39306925
   0.40816872  0.09388793  0.39306925
   0.56884757  0.06660299  0.45313707
   0.42956872  0.26055460  0.33367821
   0.60375651  0.23418382  0.51288353
   0.40170145  0.10057624  0.51364264
   0.57483538  0.07248793  0.33367821
   0.42956872  0.26055460  0.21489612
   0.60933570  0.25112430  0.62978381
   0.39874160  0.08697324  0.63397370
   0.57483538  0.07248793  0.21489612
   0.43334623  0.59804602  0.57375067
   0.59623538  0.57248793  0.27428716
   0.40816872  0.42722126  0.27428716
   0.56497361  0.40050106  0.57348971
   0.43582199  0.59969419  0.45366532
   0.59623538  0.57248793  0.39306925
   0.40816872  0.42722126  0.39306925
   0.56789372  0.39930972  0.45404697
   0.42956872  0.59388793  0.33367821
   0.60260682  0.56503360  0.51316127
   0.39985701  0.43244222  0.51378953
   0.57483538  0.40582126  0.33367821
   0.42956872  0.59388793  0.21489612
   0.60411902  0.57490995  0.63319974
   0.40717043  0.43296053  0.63476743
   0.57483538  0.40582126  0.21489612
   0.43842399  0.93559060  0.57180919
   0.59623538  0.90582126  0.27428716
   0.40816872  0.76055460  0.27428716
   0.56540666  0.72877745  0.57436309
   0.43676103  0.93447622  0.45388877
   0.59623538  0.90582126  0.39306925
   0.40816872  0.76055460  0.39306925
   0.56807639  0.73180050  0.45399390
   0.42956872  0.92722126  0.33367821
   0.60246894  0.89875234  0.51336085
   0.40226887  0.76684325  0.51204283
   0.57483538  0.73915460  0.33367821
   0.42956872  0.92722126  0.21489612
   0.58865706  0.89620948  0.63323917
   0.41233547  0.76979787  0.63110102
   0.57483538  0.73915460  0.21489612
   0.77327999  0.27026280  0.57275265
   0.92956872  0.23915460  0.27428716
   0.74150205  0.09388793  0.27428716
   0.89985256  0.06216110  0.57243133
   0.76996572  0.26761388  0.45350581
   0.92956872  0.23915460  0.39306925
   0.74150205  0.09388793  0.39306925
   0.90110759  0.06496285  0.45394715
   0.76290205  0.26055460  0.33367821
   0.93559075  0.23163994  0.51209039
   0.73530898  0.10115455  0.51289415
   0.90816872  0.07248793  0.33367821
   0.76290205  0.26055460  0.21489612
   0.92011053  0.22588605  0.62957807
   0.74656540  0.10500213  0.63264045
   0.90816872  0.07248793  0.21489612
   0.77063112  0.59910891  0.57337321
   0.92956872  0.57248793  0.27428716
   0.74150205  0.42722126  0.27428716
   0.90620172  0.39814003  0.57308009
   0.76934687  0.60036153  0.45388975
   0.92956872  0.57248793  0.39306925
   0.74150205  0.42722126  0.39306925
   0.90237391  0.39988119  0.45311397
   0.76290205  0.59388793  0.33367821
   0.93637026  0.56728524  0.51252735
   0.73557986  0.43399969  0.51297986
   0.90816872  0.40582126  0.33367821
   0.76290205  0.59388793  0.21489612
   0.92393147  0.56277494  0.63155341
   0.73490619  0.42575048  0.63172212
   0.90816872  0.40582126  0.21489612
   0.76380075  0.93247080  0.57475473
   0.92956872  0.90582126  0.27428716
   0.74150205  0.76055460  0.27428716
   0.90263554  0.73296640  0.57617593
   0.76867723  0.93305179  0.45323777
   0.92956872  0.90582126  0.39306925
   0.74150205  0.76055460  0.39306925
   0.90176452  0.73309255  0.45330962
   0.76290205  0.92722126  0.33367821
   0.93444220  0.89832596  0.51348009
   0.73434366  0.76568742  0.51353309
   0.90816872  0.73915460  0.33367821
   0.76290205  0.92722126  0.21489612
   0.93671758  0.91211957  0.63247022
   0.73710601  0.75977495  0.63331692
   0.90816872  0.73915460  0.21489612
   0.46528307  0.63529398  0.70598095
   0.10955171  0.30118430  0.70038013
   0.11407207  0.63762454  0.70138242
   0.14684929  0.97072814  0.70505757
   0.46809327  0.27161320  0.69938205
   0.55925737  0.05536706  0.69847212
   0.87957509  0.35475226  0.70297057
   0.90925620  0.71570386  0.69725518
   0.78634848  0.95550125  0.70115367
   0.67445972  0.62205973  0.72543179
   0.42758657  0.64720216  0.79015763
   0.36158805  0.53530224  0.80619218
   0.52060785  0.66641608  0.84359732
   0.35289340  0.75560805  0.78631043
   0.71547139  0.55315523  0.76308774
   0.30821376  0.52204305  0.77462032
   0.40572075  0.47072915  0.80971121
   0.32074357  0.54088881  0.84448785
   0.56467933  0.60304333  0.85017842
   0.56364815  0.72951579  0.83410421
   0.48397803  0.68116946  0.88278968
   0.31273937  0.76634808  0.82445316
   0.39244567  0.82152549  0.77771488
   0.29848099  0.74664022  0.75474218
   0.62684569  0.60318388  0.69843850
   0.05258751  0.33916626  0.71095534
   0.12890896  0.57310894  0.71598709
   0.19122624  0.92856682  0.72430694
   0.49683597  0.20976442  0.71025554
   0.62232347  0.03243583  0.71107197
   0.89228677  0.29524201  0.72317105
   0.97586291  0.69379319  0.70530340
   0.81569309  0.89849886  0.71762688
   0.68935164  0.48277274  0.75935689
   0.79531815  0.55389854  0.75463490
   0.71060836  0.58834913  0.80308764