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
   0.99941766  0.16340007  0.58070080
   0.17144385  0.33329179  0.27152835
   0.00684056  0.16712472  0.45571099
   0.17144385  0.33329179  0.39031044
   0.00477718  0.16662512  0.33091940
   0.17254929  0.33594364  0.51081463
   0.00477718  0.16662512  0.21213731
   0.16357092  0.32084301  0.62976193
   0.00506787  0.50202198  0.58194085
   0.17144385  0.66662512  0.27152835
   0.00646474  0.50261771  0.45626961
   0.17144385  0.66662512  0.39031044
   0.00477718  0.49995846  0.33091940
   0.17596203  0.67210386  0.51097838
   0.00477718  0.49995846  0.21213731
   0.16286496  0.66386175  0.62929744
   0.00393063  0.83805888  0.58291086
   0.17144385  0.99995846  0.27152835
   0.00380043  0.83246869  0.45658897
   0.17144385  0.99995846  0.39031044
   0.00477718  0.83329179  0.33091940
   0.17375902  0.00170598  0.50947570
   0.00477718  0.83329179  0.21213731
   0.16283289  0.99711786  0.62992676
   0.33624332  0.16219357  0.58377873
   0.50477718  0.33329179  0.27152835
   0.33964854  0.16924408  0.45715917
   0.50477718  0.33329179  0.39031044
   0.33811051  0.16662512  0.33091940
   0.50784436  0.33608140  0.51165818
   0.33811051  0.16662512  0.21213731
   0.49327823  0.32603380  0.63069012
   0.33425339  0.49854857  0.58412532
   0.50477718  0.66662512  0.27152835
   0.33869093  0.50075080  0.45722954
   0.50477718  0.66662512  0.39031044
   0.33811051  0.49995846  0.33091940
   0.50543434  0.66738446  0.51043940
   0.33811051  0.49995846  0.21213731
   0.49427730  0.65778839  0.62999463
   0.33985752  0.83664089  0.58128224
   0.50477718  0.99995846  0.27152835
   0.33936293  0.83406535  0.45567714
   0.50477718  0.99995846  0.39031044
   0.33811051  0.83329179  0.33091940
   0.50335853  0.99840991  0.51145245
   0.33811051  0.83329179  0.21213731
   0.51436539  0.01142240  0.63048983
   0.67691964  0.17195101  0.58233248
   0.83811051  0.33329179  0.27152835
   0.66962125  0.16496411  0.45633323
   0.83811051  0.33329179  0.39031044
   0.67144385  0.16662512  0.33091940
   0.83895271  0.33311215  0.50843838
   0.67144385  0.16662512  0.21213731
   0.84362514  0.34277826  0.62858338
   0.67134785  0.50082693  0.58168985
   0.83811051  0.66662512  0.27152835
   0.67219719  0.49978963  0.45607396
   0.83811051  0.66662512  0.39031044
   0.67144385  0.49995846  0.33091940
   0.83557717  0.66485645  0.51188640
   0.67144385  0.49995846  0.21213731
   0.84460528  0.67680949  0.63172816
   0.66490960  0.82966551  0.58407157
   0.83811051  0.99995846  0.27152835
   0.67250054  0.83382669  0.45700363
   0.83811051  0.99995846  0.39031044
   0.67144385  0.83329179  0.33091940
   0.83886900  0.00170097  0.51030766
   0.67144385  0.83329179  0.21213731
   0.82588714  0.99166918  0.63022075
   0.10053553  0.26691079  0.57060104
   0.26547718  0.23925846  0.27152835
   0.07741051  0.09399179  0.27152835
   0.23539890  0.06584756  0.57152467
   0.10534398  0.26726094  0.45116134
   0.26547718  0.23925846  0.39031044
   0.07741051  0.09399179  0.39031044
   0.23794727  0.06654957  0.45071661
   0.09881051  0.26065846  0.33091940
   0.27096035  0.23261652  0.51107322
   0.07048396  0.10002580  0.50964184
   0.24407718  0.07259179  0.33091940
   0.09881051  0.26065846  0.21213731
   0.26882726  0.23719819  0.63095892
   0.07571501  0.10062575  0.62910730
   0.24407718  0.07259179  0.21213731
   0.10216170  0.60554656  0.57076772
   0.26547718  0.57259179  0.27152835
   0.07741051  0.42732512  0.27152835
   0.23519762  0.39744934  0.57275167
   0.10614298  0.60155255  0.45092842
   0.26547718  0.57259179  0.39031044
   0.07741051  0.42732512  0.39031044
   0.23715452  0.39903351  0.45123578
   0.09881051  0.59399179  0.33091940
   0.27074226  0.56558036  0.51092338
   0.07182114  0.43519717  0.51000327
   0.24407718  0.40592512  0.33091940
   0.09881051  0.59399179  0.21213731
   0.26913660  0.57417723  0.63046201
   0.08391663  0.43907604  0.62775436
   0.24407718  0.40592512  0.21213731
   0.10464954  0.93534366  0.56983825
   0.26547718  0.90592512  0.27152835
   0.07741051  0.76065846  0.27152835
   0.23891220  0.73320249  0.57126741
   0.10549917  0.93445407  0.45090163
   0.26547718  0.90592512  0.39031044
   0.07741051  0.76065846  0.39031044
   0.23829610  0.73359967  0.45071691
   0.09881051  0.92732512  0.33091940
   0.27288877  0.90019723  0.50983762
   0.07198510  0.76836961  0.50995710
   0.24407718  0.73925846  0.33091940
   0.09881051  0.92732512  0.21213731
   0.27281149  0.90908885  0.62790408
   0.08239427  0.77358617  0.62923278
   0.24407718  0.73925846  0.21213731
   0.43829942  0.26337958  0.57187909
   0.59881051  0.23925846  0.27152835
   0.41074385  0.09399179  0.27152835
   0.57372108  0.06979257  0.57215825
   0.43837868  0.26725480  0.45082028
   0.59881051  0.23925846  0.39031044
   0.41074385  0.09399179  0.39031044
   0.57157021  0.06670559  0.45036031
   0.43214385  0.26065846  0.33091940
   0.60647782  0.23429541  0.51014689
   0.40450192  0.10094469  0.51085886
   0.57741051  0.07259179  0.33091940
   0.43214385  0.26065846  0.21213731
   0.61244508  0.25120858  0.62711171
   0.40132655  0.08716533  0.63123561
   0.57741051  0.07259179  0.21213731
   0.43574678  0.59812363  0.57076530
   0.59881051  0.57259179  0.27152835
   0.41074385  0.42732512  0.27152835
   0.56786851  0.40061153  0.57080138
   0.43814121  0.59959737  0.45077251
   0.59881051  0.57259179  0.39031044
   0.41074385  0.42732512  0.39031044
   0.57058844  0.39943281  0.45131555
   0.43214385  0.59399179  0.33091940
   0.60519152  0.56532708  0.51028782
   0.40258997  0.43222547  0.51090487
   0.57741051  0.40592512  0.33091940
   0.43214385  0.59399179  0.21213731
   0.60736046  0.57663653  0.62885559
   0.41017706  0.43270182  0.63198145
   0.57741051  0.40592512  0.21213731
   0.44069752  0.93600932  0.56893730
   0.59881051  0.90592512  0.27152835
   0.41074385  0.76065846  0.27152835
   0.56725058  0.72947879  0.57122528
   0.43926882  0.93460313  0.45119082
   0.59881051  0.90592512  0.39031044
   0.41074385  0.76065846  0.39031044
   0.57047258  0.73195479  0.45118895
   0.43214385  0.92732512  0.33091940
   0.60492533  0.89879153  0.51082260
   0.40458660  0.76688243  0.50928279
   0.57741051  0.73925846  0.33091940
   0.43214385  0.92732512  0.21213731
   0.59061930  0.89604101  0.63042165
   0.41490304  0.77026042  0.62833758
   0.57741051  0.73925846  0.21213731
   0.77577623  0.27061340  0.57024215
   0.93214385  0.23925846  0.27152835
   0.74407718  0.09399179  0.27152835
   0.90225297  0.06242429  0.56974706
   0.77268897  0.26766336  0.45086503
   0.93214385  0.23925846  0.39031044
   0.74407718  0.09399179  0.39031044
   0.90353382  0.06513098  0.45130002
   0.76547718  0.26065846  0.33091940
   0.93823275  0.23190926  0.50954793
   0.73785667  0.10106847  0.51038617
   0.91074385  0.07259179  0.33091940
   0.76547718  0.26065846  0.21213731
   0.92339543  0.22746715  0.62721402
   0.74961667  0.10507784  0.63036718
   0.91074385  0.07259179  0.21213731
   0.77446473  0.59963915  0.57051754
   0.93214385  0.57259179  0.27152835
   0.74407718  0.42732512  0.27152835
   0.90810763  0.39911688  0.57047577
   0.77203148  0.60056278  0.45119490
   0.93214385  0.57259179  0.39031044
   0.74407718  0.42732512  0.39031044
   0.90498585  0.40007423  0.45042559
   0.76547718  0.59399179  0.33091940
   0.93919259  0.56755045  0.50998131
   0.73826572  0.43418833  0.51006005
   0.91074385  0.40592512  0.33091940
   0.76547718  0.59399179  0.21213731
   0.92670793  0.56347316  0.62925020
   0.73745402  0.42699096  0.62959780
   0.91074385  0.40592512  0.21213731
   0.76661815  0.93140143  0.57239814
   0.93214385  0.90592512  0.27152835
   0.74407718  0.76065846  0.27152835
   0.90483614  0.73507300  0.57265010
   0.77120282  0.93308514  0.45056557
   0.93214385  0.90592512  0.39031044
   0.74407718  0.76065846  0.39031044
   0.90418369  0.73305031  0.45071395
   0.76547718  0.92732512  0.33091940
   0.93736565  0.89877245  0.51067658
   0.73641725  0.76560124  0.51086299
   0.91074385  0.73925846  0.33091940
   0.76547718  0.92732512  0.21213731
   0.93948529  0.91275947  0.63014059
   0.73492696  0.75598094  0.63121358
   0.91074385  0.73925846  0.21213731
   0.46753776  0.63090926  0.69993007
   0.11773675  0.30465964  0.69902844
   0.12722197  0.63835993  0.70054302
   0.14854213  0.97014485  0.70221117
   0.47115573  0.27064331  0.69653257
   0.56211279  0.05529655  0.69565187
   0.88090039  0.35700292  0.70038235
   0.89789650  0.71471555  0.69619766
   0.78600700  0.95126357  0.69754286
   0.56167957  0.63497489  0.78030258
   0.43198136  0.63851323  0.82910789
   0.37012834  0.51958265  0.83298650
   0.48959727  0.66550542  0.89404840
   0.34908138  0.73846845  0.80977547
   0.64054512  0.57376417  0.79573111
   0.33729613  0.50106938  0.79435370
   0.41754499  0.46026435  0.84451546
   0.31085711  0.52007229  0.86310809
   0.53838380  0.60792130  0.90647115
   0.52784140  0.73419375  0.89182078
   0.43470210  0.67192330  0.92609758
   0.28859282  0.74355918  0.83920772
   0.38399112  0.80867261  0.80834187
   0.31600581  0.72516924  0.77056832
   0.52718353  0.62711233  0.72553407
   0.06814203  0.34944589  0.71210979
   0.15525723  0.58046515  0.71718936
   0.19146421  0.92587313  0.72101553
   0.50061103  0.20915307  0.70746320
   0.62477059  0.03149157  0.70839027
   0.90261716  0.29927147  0.71965212
   0.96253679  0.69363689  0.70736078
   0.81225937  0.89172577  0.71288231
   0.62326908  0.49805803  0.79294433
   0.70124182  0.58909638  0.76785574
   0.66538519  0.59745770  0.83532486