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
   0.99982392  0.16352083  0.58021869
   0.17195887  0.33331256  0.27097659
   0.00732681  0.16708606  0.45518615
   0.17195887  0.33331256  0.38975868
   0.00529220  0.16664589  0.33036764
   0.17294037  0.33586031  0.51026154
   0.00529220  0.16664589  0.21158555
   0.16425559  0.32096495  0.62921957
   0.00547112  0.50220382  0.58147050
   0.17195887  0.66664589  0.27097659
   0.00701308  0.50258634  0.45573565
   0.17195887  0.66664589  0.38975868
   0.00529220  0.49997923  0.33036764
   0.17644629  0.67198414  0.51050019
   0.00529220  0.49997923  0.21158555
   0.16347399  0.66416212  0.62897022
   0.00451760  0.83836151  0.58240099
   0.17195887  0.99997923  0.27097659
   0.00455225  0.83261091  0.45607512
   0.17195887  0.99997923  0.38975868
   0.00529220  0.83331256  0.33036764
   0.17441081  0.00188403  0.50894804
   0.00529220  0.83331256  0.21158555
   0.16335976  0.99731877  0.62945542
   0.33686181  0.16221041  0.58318322
   0.50529220  0.33331256  0.27097659
   0.34023921  0.16933029  0.45658552
   0.50529220  0.33331256  0.38975868
   0.33862553  0.16664589  0.33036764
   0.50838705  0.33598383  0.51122640
   0.33862553  0.16664589  0.21158555
   0.49392232  0.32609061  0.63023668
   0.33483347  0.49852292  0.58353205
   0.50529220  0.66664589  0.27097659
   0.33919159  0.50065558  0.45666064
   0.50529220  0.66664589  0.38975868
   0.33862553  0.49997923  0.33036764
   0.50579163  0.66732999  0.50985100
   0.33862553  0.49997923  0.21158555
   0.49493068  0.65788830  0.62958822
   0.34036062  0.83669099  0.58076670
   0.50529220  0.99997923  0.27097659
   0.33980405  0.83406217  0.45512892
   0.50529220  0.99997923  0.38975868
   0.33862553  0.83331256  0.33036764
   0.50388993  0.99844413  0.51089085
   0.33862553  0.83331256  0.21158555
   0.51484356  0.01146823  0.62998081
   0.67757313  0.17191038  0.58182618
   0.83862553  0.33331256  0.27097659
   0.67022769  0.16496509  0.45579294
   0.83862553  0.33331256  0.38975868
   0.67195887  0.16664589  0.33036764
   0.83951019  0.33319027  0.50794674
   0.67195887  0.16664589  0.21158555
   0.84400439  0.34303778  0.62816876
   0.67196375  0.50104823  0.58114897
   0.83862553  0.66664589  0.27097659
   0.67242415  0.49949284  0.45554494
   0.83862553  0.66664589  0.38975868
   0.67195887  0.49997923  0.33036764
   0.83595743  0.66477784  0.51082517
   0.67195887  0.49997923  0.21158555
   0.84507867  0.67717433  0.63059148
   0.66539115  0.82954731  0.58358242
   0.83862553  0.99997923  0.27097659
   0.67295048  0.83387145  0.45645884
   0.83862553  0.99997923  0.38975868
   0.67195887  0.83331256  0.33036764
   0.83942217  0.00169052  0.50979173
   0.67195887  0.83331256  0.21158555
   0.82626518  0.99154470  0.62976854
   0.10109085  0.26689065  0.57004267
   0.26599220  0.23927923  0.27097659
   0.07792553  0.09401256  0.27097659
   0.23597302  0.06590545  0.57092632
   0.10584440  0.26725995  0.45061473
   0.26599220  0.23927923  0.38975868
   0.07792553  0.09401256  0.38975868
   0.23847259  0.06656682  0.45017279
   0.09932553  0.26067923  0.33036764
   0.27152460  0.23266326  0.51050652
   0.07099491  0.10001512  0.50908946
   0.24459220  0.07261256  0.33036764
   0.09932553  0.26067923  0.21158555
   0.26940527  0.23715584  0.63032948
   0.07628678  0.10084249  0.62860419
   0.24459220  0.07261256  0.21158555
   0.10269964  0.60553595  0.57031105
   0.26599220  0.57261256  0.27097659
   0.07792553  0.42734589  0.27097659
   0.23569481  0.39739605  0.57222947
   0.10664551  0.60156007  0.45039691
   0.26599220  0.57261256  0.38975868
   0.07792553  0.42734589  0.38975868
   0.23765212  0.39903120  0.45067846
   0.09932553  0.59401256  0.33036764
   0.27125202  0.56554940  0.51036081
   0.07234631  0.43518906  0.50946066
   0.24459220  0.40594589  0.33036764
   0.09932553  0.59401256  0.21158555
   0.26973493  0.57409291  0.62973515
   0.08432898  0.43894992  0.62717598
   0.24459220  0.40594589  0.21158555
   0.10526950  0.93538739  0.56936941
   0.26599220  0.90594589  0.27097659
   0.07792553  0.76067923  0.27097659
   0.23938526  0.73325514  0.57078990
   0.10601926  0.93446875  0.45034608
   0.26599220  0.90594589  0.38975868
   0.07792553  0.76067923  0.38975868
   0.23879660  0.73358193  0.45019775
   0.09932553  0.92734589  0.33036764
   0.27336798  0.90020628  0.50929002
   0.07254618  0.76839132  0.50941067
   0.24459220  0.73927923  0.33036764
   0.09932553  0.92734589  0.21158555
   0.27333027  0.90918194  0.62739494
   0.08226866  0.77321674  0.62879776
   0.24459220  0.73927923  0.21158555
   0.43894124  0.26342485  0.57132796
   0.59932553  0.23927923  0.27097659
   0.41125887  0.09401256  0.27097659
   0.57428411  0.06982359  0.57162294
   0.43893126  0.26727857  0.45025936
   0.59932553  0.23927923  0.38975868
   0.41125887  0.09401256  0.38975868
   0.57212459  0.06672912  0.44979715
   0.43265887  0.26067923  0.33036764
   0.60702888  0.23431912  0.50958751
   0.40507231  0.10101503  0.51029292
   0.57792553  0.07261256  0.33036764
   0.43265887  0.26067923  0.21158555
   0.61307410  0.25123073  0.62657013
   0.40184720  0.08720674  0.63067672
   0.57792553  0.07261256  0.21158555
   0.43626851  0.59813903  0.57019719
   0.59932553  0.57261256  0.27097659
   0.41125887  0.42734589  0.27097659
   0.56847251  0.40065526  0.57025635
   0.43862273  0.59958229  0.45018805
   0.59932553  0.57261256  0.38975868
   0.41125887  0.42734589  0.38975868
   0.57113463  0.39945747  0.45076055
   0.43265887  0.59401256  0.33036764
   0.60571174  0.56538503  0.50970770
   0.40314648  0.43218068  0.51031699
   0.57792553  0.40594589  0.33036764
   0.43265887  0.59401256  0.21158555
   0.60796587  0.57706158  0.62801798
   0.41078623  0.43266793  0.63141038
   0.57792553  0.40594589  0.21158555
   0.44115806  0.93608431  0.56836245
   0.59932553  0.90594589  0.27097659
   0.41125887  0.76067923  0.27097659
   0.56748989  0.72951069  0.57065145
   0.43978152  0.93462878  0.45064255
   0.59932553  0.90594589  0.38975868
   0.41125887  0.76067923  0.38975868
   0.57095271  0.73198031  0.45062270
   0.43265887  0.92734589  0.33036764
   0.60541752  0.89879852  0.51030673
   0.40506229  0.76688255  0.50872130
   0.57792553  0.73927923  0.33036764
   0.43265887  0.92734589  0.21158555
   0.59101093  0.89599600  0.62984634
   0.41545463  0.77039248  0.62773820
   0.57792553  0.73927923  0.21158555
   0.77628100  0.27068295  0.56972764
   0.93265887  0.23927923  0.27097659
   0.74459220  0.09401256  0.27097659
   0.90274071  0.06247903  0.56920188
   0.77323942  0.26767341  0.45032801
   0.93265887  0.23927923  0.38975868
   0.74459220  0.09401256  0.38975868
   0.90402525  0.06516770  0.45076181
   0.76599220  0.26067923  0.33036764
   0.93877101  0.23196505  0.50903118
   0.73837762  0.10105186  0.50987513
   0.91125887  0.07261256  0.33036764
   0.76599220  0.26067923  0.21158555
   0.92406261  0.22778798  0.62673296
   0.75023025  0.10509786  0.62990027
   0.91125887  0.07261256  0.21158555
   0.77522118  0.59973517  0.56993858
   0.93265887  0.57261256  0.27097659
   0.74459220  0.42734589  0.27097659
   0.90849377  0.39931507  0.56994698
   0.77256479  0.60059354  0.45063780
   0.93265887  0.57261256  0.38975868
   0.74459220  0.42734589  0.38975868
   0.90551007  0.40011313  0.44987871
   0.76599220  0.59401256  0.33036764
   0.93976638  0.56760051  0.50946101
   0.73880802  0.43423727  0.50947297
   0.91125887  0.40594589  0.33036764
   0.76599220  0.59401256  0.21158555
   0.92725723  0.56363376  0.62877946
   0.73793300  0.42728687  0.62914907
   0.91125887  0.40594589  0.21158555
   0.76718708  0.93118231  0.57191637
   0.93265887  0.90594589  0.27097659
   0.74459220  0.76067923  0.27097659
   0.90532393  0.73554154  0.57190062
   0.77171824  0.93309124  0.45002224
   0.93265887  0.90594589  0.38975868
   0.74459220  0.76067923  0.38975868
   0.90466962  0.73304017  0.45018501
   0.76599220  0.92734589  0.33036764
   0.93795983  0.89886378  0.51010493
   0.73682979  0.76558474  0.51031882
   0.91125887  0.73927923  0.33036764
   0.76599220  0.92734589  0.21158555
   0.94005442  0.91289246  0.62966465
   0.73447378  0.75526528  0.63073484
   0.91125887  0.73927923  0.21158555
   0.46614630  0.63009404  0.69826502
   0.11929368  0.30546825  0.69874734
   0.13003224  0.63827386  0.70037724
   0.14889740  0.97001644  0.70159622
   0.47178898  0.27044395  0.69592251
   0.56269389  0.05527501  0.69505652
   0.88121338  0.35736385  0.69986720
   0.89556077  0.71447478  0.69590177
   0.78595951  0.95039625  0.69679011
   0.54061339  0.63687712  0.79136002
   0.43284144  0.63702826  0.83642265
   0.37129659  0.51635288  0.83857370
   0.48288934  0.66526655  0.90424739
   0.34760488  0.73487838  0.81473074
   0.62537472  0.57867079  0.80201263
   0.34340685  0.49703450  0.79869907
   0.41970816  0.45827733  0.85154983
   0.30930313  0.51565456  0.86669388
   0.53285646  0.60900594  0.91788126
   0.52038850  0.73491763  0.90350260
   0.42516981  0.67000013  0.93469192
   0.28419691  0.73903254  0.84193136
   0.38212206  0.80585815  0.81453890
   0.31977192  0.72094583  0.77417439
   0.50981151  0.63146782  0.73191061
   0.07141439  0.35143182  0.71232353
   0.16047267  0.58222548  0.71736621
   0.19150996  0.92532886  0.72036221
   0.50137247  0.20902884  0.70690752
   0.62526455  0.03130155  0.70785377
   0.90467507  0.30018652  0.71891273
   0.95981380  0.69360944  0.70777878
   0.81154930  0.89036775  0.71191964
   0.60976822  0.50161330  0.79966526
   0.68071044  0.59586516  0.77149111
   0.65544379  0.59944111  0.84109293