No title                                
           1
    13.835340    0.000000    0.000000
     0.000000   13.835340    0.000000
     0.000000    0.000000   24.767960
   Ti   O    Si   N    C    H 
    72   145     1     1     5    16
Direct configuration=     1
   0.00385897  0.16671743  0.58853592
   0.17159162  0.33288575  0.27106671
   0.00724443  0.16389744  0.45816247
   0.17159162  0.33288575  0.38984880
   0.00492495  0.16621908  0.33045776
   0.17532018  0.33086267  0.50557691
   0.00492495  0.16621908  0.21167567
   0.17207242  0.33278770  0.62146002
   0.00537625  0.49862171  0.58784641
   0.17159162  0.66621908  0.27106671
   0.00799944  0.49672300  0.45820818
   0.17159162  0.66621908  0.38984880
   0.00492495  0.49955242  0.33045776
   0.17453264  0.66309581  0.50562294
   0.00492495  0.49955242  0.21167567
   0.17137557  0.66620721  0.62158088
   0.00474221  0.83274781  0.58802486
   0.17159162  0.99955242  0.27106671
   0.00729499  0.83003659  0.45831027
   0.17159162  0.99955242  0.38984880
   0.00492495  0.83288575  0.33045776
   0.17290105  0.99801575  0.50530836
   0.00492495  0.83288575  0.21167567
   0.17038616  0.00057284  0.62146062
   0.33807297  0.16588368  0.58786308
   0.50492495  0.33288575  0.27106671
   0.34118362  0.16364465  0.45818489
   0.50492495  0.33288575  0.38984880
   0.33825828  0.16621908  0.33045776
   0.50759111  0.33012338  0.50558068
   0.33825828  0.16621908  0.21167567
   0.50524558  0.33203166  0.62143778
   0.34062275  0.50132320  0.58936272
   0.50492495  0.66621908  0.27106671
   0.34248137  0.49809327  0.45879388
   0.50492495  0.66621908  0.38984880
   0.33825828  0.49955242  0.33045776
   0.50818397  0.66392228  0.50913906
   0.33825828  0.49955242  0.21167567
   0.49989275  0.66797805  0.63037124
   0.33346230  0.83756109  0.58502727
   0.50492495  0.99955242  0.27106671
   0.34142720  0.82963797  0.45762233
   0.50492495  0.99955242  0.38984880
   0.33825828  0.83288575  0.33045776
   0.50799936  0.99640487  0.50559106
   0.33825828  0.83288575  0.21167567
   0.50446811  0.99926685  0.62154286
   0.67198495  0.16546943  0.58804742
   0.83825828  0.33288575  0.27106671
   0.67421415  0.16323870  0.45826335
   0.83825828  0.33288575  0.38984880
   0.67159162  0.16621908  0.33045776
   0.84117122  0.32984123  0.50540402
   0.67159162  0.16621908  0.21167567
   0.83765439  0.33303234  0.62151914
   0.67355716  0.49762669  0.58572441
   0.83825828  0.66621908  0.27106671
   0.67401453  0.49726515  0.45753590
   0.83825828  0.66621908  0.38984880
   0.67159162  0.49955242  0.33045776
   0.84122772  0.66344084  0.50576356
   0.67159162  0.49955242  0.21167567
   0.83855758  0.66528511  0.62183251
   0.66825829  0.82929932  0.58922025
   0.83825828  0.99955242  0.27106671
   0.67354965  0.82887919  0.45877655
   0.83825828  0.99955242  0.38984880
   0.67159162  0.83288575  0.33045776
   0.84015294  0.99607726  0.50568695
   0.67159162  0.83288575  0.21167567
   0.83738039  0.99828524  0.62143217
   0.10489408  0.26500835  0.57279931
   0.26562495  0.23885242  0.27106671
   0.07755828  0.09358575  0.27106671
   0.23841555  0.06674269  0.57219210
   0.10618565  0.26642837  0.45253604
   0.26562495  0.23885242  0.38984880
   0.07755828  0.09358575  0.38984880
   0.23783960  0.06523304  0.45221293
   0.09895828  0.26025242  0.33045776
   0.27360875  0.23121814  0.51317258
   0.07137382  0.09946137  0.51262261
   0.24422495  0.07218575  0.33045776
   0.09895828  0.26025242  0.21167567
   0.26688032  0.23649529  0.63681643
   0.07549446  0.09530473  0.63744140
   0.24422495  0.07218575  0.21167567
   0.10479386  0.59834385  0.57261365
   0.26562495  0.57218575  0.27106671
   0.07755828  0.42691908  0.27106671
   0.23918272  0.39934573  0.57269816
   0.10623390  0.59937474  0.45216672
   0.26562495  0.57218575  0.38984880
   0.07755828  0.42691908  0.38984880
   0.23842009  0.39862865  0.45233379
   0.09895828  0.59358575  0.33045776
   0.27340393  0.56458998  0.51341190
   0.07172072  0.43302664  0.51310788
   0.24422495  0.40551908  0.33045776
   0.09895828  0.59358575  0.21167567
   0.26522355  0.57047528  0.63760152
   0.07628160  0.42724458  0.63693664
   0.24422495  0.40551908  0.21167567
   0.10412016  0.93246998  0.57230239
   0.26562495  0.90551908  0.27106671
   0.07755828  0.76025242  0.27106671
   0.23635304  0.73343172  0.57185394
   0.10570479  0.93318956  0.45216490
   0.26562495  0.90551908  0.38984880
   0.07755828  0.76025242  0.38984880
   0.23802598  0.73164399  0.45230915
   0.09895828  0.92691908  0.33045776
   0.27273486  0.89815670  0.51230047
   0.07101341  0.76597962  0.51268488
   0.24422495  0.73885242  0.33045776
   0.09895828  0.92691908  0.21167567
   0.26422284  0.90669869  0.63717895
   0.07611979  0.76121286  0.63706553
   0.24422495  0.73885242  0.21167567
   0.43798959  0.26464183  0.57250011
   0.59895828  0.23885242  0.27106671
   0.41089162  0.09358575  0.27106671
   0.57261791  0.06597685  0.57266959
   0.43922040  0.26632490  0.45213589
   0.59895828  0.23885242  0.38984880
   0.41089162  0.09358575  0.38984880
   0.57173221  0.06476986  0.45215414
   0.43229162  0.26025242  0.33045776
   0.60638024  0.23047371  0.51270252
   0.40501017  0.09997164  0.51261229
   0.57755828  0.07218575  0.33045776
   0.43229162  0.26025242  0.21167567
   0.60022106  0.23603217  0.63702972
   0.40951602  0.09461360  0.63696249
   0.57755828  0.07218575  0.21167567
   0.43687424  0.59776930  0.57621460
   0.59895828  0.57218575  0.27106671
   0.41089162  0.42691908  0.27106671
   0.57307635  0.39633019  0.57181225
   0.44032268  0.60024641  0.45391153
   0.59895828  0.57218575  0.38984880
   0.41089162  0.42691908  0.38984880
   0.57131153  0.39838575  0.45226989
   0.43229162  0.59358575  0.33045776
   0.60716921  0.56386500  0.51336920
   0.40529988  0.43289013  0.51328664
   0.57755828  0.40551908  0.33045776
   0.43229162  0.59358575  0.21167567
   0.60518292  0.56675890  0.63086814
   0.41009601  0.42561709  0.63777722
   0.57755828  0.40551908  0.21167567
   0.43727045  0.93477837  0.57158541
   0.59895828  0.90551908  0.27106671
   0.41089162  0.76025242  0.27106671
   0.57264347  0.73308635  0.57633877
   0.43936710  0.93306886  0.45224543
   0.59895828  0.90551908  0.38984880
   0.41089162  0.76025242  0.38984880
   0.57101580  0.73090100  0.45377164
   0.43229162  0.92691908  0.33045776
   0.60620276  0.89734942  0.51337871
   0.40446128  0.76663431  0.51264606
   0.57755828  0.73885242  0.33045776
   0.43229162  0.92691908  0.21167567
   0.59954632  0.90506710  0.63778688
   0.40487129  0.76720646  0.63086079
   0.57755828  0.73885242  0.21167567
   0.77121534  0.26495263  0.57227779
   0.93229162  0.23885242  0.27106671
   0.74422495  0.09358575  0.27106671
   0.90546912  0.06576444  0.57289453
   0.77333848  0.26556503  0.45215173
   0.93229162  0.23885242  0.38984880
   0.74422495  0.09358575  0.38984880
   0.90460370  0.06486119  0.45255158
   0.76562495  0.26025242  0.33045776
   0.94015235  0.23071855  0.51342566
   0.73786915  0.09929598  0.51314341
   0.91089162  0.07218575  0.33045776
   0.76562495  0.26025242  0.21167567
   0.93375916  0.23686623  0.63746977
   0.74314440  0.09439670  0.63706836
   0.91089162  0.07218575  0.21167567
   0.77483866  0.59763964  0.57180351
   0.93229162  0.57218575  0.27106671
   0.74422495  0.42691908  0.27106671
   0.90575286  0.39943219  0.57222517
   0.77282541  0.59980909  0.45233743
   0.93229162  0.57218575  0.38984880
   0.74422495  0.42691908  0.38984880
   0.90544633  0.39771286  0.45219092
   0.76562495  0.59358575  0.33045776
   0.94060102  0.56445955  0.51271486
   0.73898963  0.43201393  0.51123184
   0.91089162  0.40551908  0.33045776
   0.76562495  0.59358575  0.21167567
   0.93495917  0.57029790  0.63677214
   0.74545984  0.42543041  0.63796955
   0.91089162  0.40551908  0.21167567
   0.77110401  0.93144909  0.57265138
   0.93229162  0.90551908  0.27106671
   0.74422495  0.76025242  0.27106671
   0.90608106  0.73301051  0.57282471
   0.77245680  0.93266834  0.45236621
   0.93229162  0.90551908  0.38984880
   0.74422495  0.76025242  0.38984880
   0.90472447  0.73189865  0.45220891
   0.76562495  0.92691908  0.33045776
   0.93975569  0.89750094  0.51324840
   0.73800541  0.76551161  0.51324946
   0.91089162  0.73885242  0.33045776
   0.76562495  0.92691908  0.21167567
   0.93401692  0.90388141  0.63701373
   0.74452639  0.76055527  0.63769036
   0.91089162  0.73885242  0.21167567
   0.49788590  0.65662242  0.70515843
   0.47381719  0.66016325  0.84020161
   0.61507316  0.64715450  0.81154313
   0.39827253  0.55483131  0.82142535
   0.48936746  0.65908058  0.91427560
   0.41899471  0.77587262  0.81741931
   0.67099927  0.72840433  0.79706434
   0.66241000  0.55616099  0.81137657
   0.38775965  0.55318474  0.77813279
   0.42749459  0.48510072  0.83467520
   0.32812701  0.56206791  0.84021383
   0.52255733  0.59203921  0.92830327
   0.53379294  0.71983232  0.92682401
   0.42064417  0.66490015  0.93424113
   0.34697249  0.77904733  0.83249475
   0.45594630  0.83966789  0.83130978
   0.41619252  0.77927373  0.77426145
   0.73116841  0.73573044  0.82173281
   0.69508663  0.71947034  0.75767089
   0.63304206  0.79591356  0.79918184
   0.61719432  0.49682730  0.82237238
   0.68979483  0.53870466  0.77310868
   0.72101260  0.55843608  0.83764537
   0.56013184  0.61181077  0.71764965