# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.50471931
_cell_length_b   25.14960091
_cell_length_c   49.98420498
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   110.81602671
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti432 Nb144'
_cell_volume   27618.7120999
_cell_formula_units_Z   144
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti1  1  0.562707  0.386100  0.313194  1
  Ti  Ti2  1  0.298217  0.478883  0.290097  1
  Ti  Ti3  1  0.227586  0.385635  0.313759  1
  Ti  Ti4  1  0.963128  0.479862  0.290039  1
  Ti  Ti5  1  0.058105  0.884815  0.314365  1
  Ti  Ti6  1  0.892063  0.386127  0.313851  1
  Ti  Ti7  1  0.798731  0.979502  0.287388  1
  Ti  Ti8  1  0.630542  0.481459  0.288678  1
  Ti  Ti9  1  0.729698  0.888335  0.312949  1
  Ti  Ti10  1  0.465060  0.980967  0.289992  1
  Ti  Ti11  1  0.394770  0.887798  0.313069  1
  Ti  Ti12  1  0.127205  0.980137  0.291204  1
  Ti  Ti13  1  0.663903  0.356970  0.337474  1
  Ti  Ti14  1  0.433574  0.354334  0.312548  1
  Ti  Ti15  1  0.320660  0.353884  0.336391  1
  Ti  Ti16  1  0.098303  0.355364  0.310703  1
  Ti  Ti17  1  0.155877  0.856180  0.335848  1
  Ti  Ti18  1  0.989307  0.355306  0.336206  1
  Ti  Ti19  1  0.929020  0.857874  0.302026  1
  Ti  Ti20  1  0.761705  0.358157  0.300124  1
  Ti  Ti21  1  0.827127  0.856986  0.337922  1
  Ti  Ti22  1  0.601362  0.856300  0.312633  1
  Ti  Ti23  1  0.487763  0.854788  0.335967  1
  Ti  Ti24  1  0.265873  0.856062  0.310467  1
  Ti  Ti25  1  0.483703  0.271945  0.303256  1
  Ti  Ti26  1  0.329522  0.379684  0.288528  1
  Ti  Ti27  1  0.150383  0.274698  0.305261  1
  Ti  Ti28  1  0.995011  0.381208  0.288271  1
  Ti  Ti29  1  0.982884  0.774317  0.307008  1
  Ti  Ti30  1  0.816723  0.275164  0.306802  1
  Ti  Ti31  1  0.826375  0.879305  0.287610  1
  Ti  Ti32  1  0.659706  0.380911  0.287210  1
  Ti  Ti33  1  0.654842  0.775708  0.303063  1
  Ti  Ti34  1  0.496285  0.881013  0.288496  1
  Ti  Ti35  1  0.319967  0.775079  0.303953  1
  Ti  Ti36  1  0.161861  0.882262  0.287996  1
  Ti  Ti37  1  0.498057  0.150736  0.285416  1
  Ti  Ti38  1  0.427922  0.161179  0.320404  1
  Ti  Ti39  1  0.161326  0.146202  0.284061  1
  Ti  Ti40  1  0.096933  0.163099  0.319744  1
  Ti  Ti41  1  0.997143  0.647576  0.284784  1
  Ti  Ti42  1  0.837384  0.152677  0.283667  1
  Ti  Ti43  1  0.929709  0.656955  0.320740  1
  Ti  Ti44  1  0.764950  0.155639  0.319009  1
  Ti  Ti45  1  0.667693  0.655729  0.284798  1
  Ti  Ti46  1  0.596141  0.665131  0.319782  1
  Ti  Ti47  1  0.330139  0.648433  0.283864  1
  Ti  Ti48  1  0.263763  0.662136  0.319679  1
  Ti  Ti49  1  0.571185  0.109800  0.335994  1
  Ti  Ti50  1  0.333642  0.149638  0.300149  1
  Ti  Ti51  1  0.236603  0.108108  0.336484  1
  Ti  Ti52  1  1.001769  0.151214  0.299703  1
  Ti  Ti53  1  0.072749  0.608445  0.336499  1
  Ti  Ti54  1  0.905519  0.108405  0.337626  1
  Ti  Ti55  1  0.834836  0.651233  0.301440  1
  Ti  Ti56  1  0.669297  0.152002  0.300734  1
  Ti  Ti57  1  0.738638  0.610406  0.338106  1
  Ti  Ti58  1  0.501263  0.648316  0.299492  1
  Ti  Ti59  1  0.404429  0.606739  0.335740  1
  Ti  Ti60  1  0.168046  0.648935  0.300080  1
  Ti  Ti61  1  0.556645  0.086037  0.284191  1
  Ti  Ti62  1  0.457617  0.063871  0.318609  1
  Ti  Ti63  1  0.219764  0.082591  0.284768  1
  Ti  Ti64  1  0.122439  0.065181  0.320732  1
  Ti  Ti65  1  0.055105  0.583372  0.284067  1
  Ti  Ti66  1  0.890842  0.084883  0.284402  1
  Ti  Ti67  1  0.959642  0.563130  0.320179  1
  Ti  Ti68  1  0.791568  0.061691  0.315679  1
  Ti  Ti69  1  0.722018  0.587069  0.285607  1
  Ti  Ti70  1  0.621554  0.566922  0.316190  1
  Ti  Ti71  1  0.388954  0.583365  0.283795  1
  Ti  Ti72  1  0.290640  0.563526  0.317766  1
  Ti  Ti73  1  0.648231  0.320632  0.390134  1
  Ti  Ti74  1  0.430252  0.369722  0.360004  1
  Ti  Ti75  1  0.325380  0.316655  0.385856  1
  Ti  Ti76  1  0.099032  0.368532  0.358618  1
  Ti  Ti77  1  0.157352  0.820351  0.386244  1
  Ti  Ti78  1  0.990596  0.318965  0.386799  1
  Ti  Ti79  1  0.939456  0.857107  0.349928  1
  Ti  Ti80  1  0.776538  0.354702  0.347555  1
  Ti  Ti81  1  0.817779  0.816592  0.389700  1
  Ti  Ti82  1  0.595271  0.870509  0.359957  1
  Ti  Ti83  1  0.487262  0.817181  0.385962  1
  Ti  Ti84  1  0.264034  0.866534  0.358203  1
  Ti  Ti85  1  0.747109  0.282678  0.392367  1
  Ti  Ti86  1  0.524684  0.328060  0.352730  1
  Ti  Ti87  1  0.420830  0.279818  0.395765  1
  Ti  Ti88  1  0.189570  0.323172  0.354776  1
  Ti  Ti89  1  0.250828  0.777213  0.394369  1
  Ti  Ti90  1  0.083006  0.283102  0.393366  1
  Ti  Ti91  1  1.030026  0.822353  0.356635  1
  Ti  Ti92  1  0.865741  0.323008  0.356006  1
  Ti  Ti93  1  0.914906  0.782928  0.394038  1
  Ti  Ti94  1  0.690672  0.828332  0.352148  1
  Ti  Ti95  1  0.581222  0.778642  0.394386  1
  Ti  Ti96  1  0.359859  0.824790  0.352820  1
  Ti  Ti97  1  0.648517  0.189883  0.381834  1
  Ti  Ti98  1  0.408971  0.254977  0.345544  1
  Ti  Ti99  1  0.319988  0.190286  0.380549  1
  Ti  Ti100  1  0.072939  0.250708  0.345854  1
  Ti  Ti101  1  0.154814  0.686172  0.380189  1
  Ti  Ti102  1  0.980596  0.181751  0.380420  1
  Ti  Ti103  1  0.907635  0.744874  0.346258  1
  Ti  Ti104  1  0.739040  0.241290  0.345310  1
  Ti  Ti105  1  0.816003  0.686448  0.380417  1
  Ti  Ti106  1  0.575866  0.756933  0.344775  1
  Ti  Ti107  1  0.485824  0.686064  0.378767  1
  Ti  Ti108  1  0.244045  0.753494  0.344925  1
  Ti  Ti109  1  0.679957  0.114608  0.352057  1
  Ti  Ti110  1  0.572958  0.086211  0.383800  1
  Ti  Ti111  1  0.344689  0.111547  0.352111  1
  Ti  Ti112  1  0.239007  0.085485  0.384219  1
  Ti  Ti113  1  0.181091  0.610984  0.351846  1
  Ti  Ti114  1  1.014223  0.110120  0.349958  1
  Ti  Ti115  1  0.072146  0.583497  0.384530  1
  Ti  Ti116  1  0.909788  0.080773  0.388057  1
  Ti  Ti117  1  0.844771  0.609657  0.352540  1
  Ti  Ti118  1  0.740820  0.581234  0.387019  1
  Ti  Ti119  1  0.513143  0.609820  0.350706  1
  Ti  Ti120  1  0.408303  0.584709  0.384609  1
  Ti  Ti121  1  0.687662  0.030321  0.384233  1
  Ti  Ti122  1  0.448982  0.064875  0.363639  1
  Ti  Ti123  1  0.347320  0.026853  0.385446  1
  Ti  Ti124  1  0.109669  0.062154  0.365985  1
  Ti  Ti125  1  0.183768  0.527160  0.385182  1
  Ti  Ti126  1  1.000104  0.021921  0.387173  1
  Ti  Ti127  1  0.944386  0.562531  0.365053  1
  Ti  Ti128  1  0.785714  0.069499  0.360513  1
  Ti  Ti129  1  0.836790  0.521478  0.386621  1
  Ti  Ti130  1  0.622834  0.568614  0.361055  1
  Ti  Ti131  1  0.522469  0.530702  0.383369  1
  Ti  Ti132  1  0.285067  0.564439  0.362928  1
  Ti  Ti133  1  0.700141  0.963494  0.345159  1
  Ti  Ti134  1  0.597034  0.962021  0.400542  1
  Ti  Ti135  1  0.366210  0.962641  0.345310  1
  Ti  Ti136  1  0.256536  0.950461  0.396670  1
  Ti  Ti137  1  0.200940  0.462580  0.345291  1
  Ti  Ti138  1  1.029157  0.962192  0.345954  1
  Ti  Ti139  1  0.092673  0.450051  0.397286  1
  Ti  Ti140  1  0.911199  0.912230  0.384587  1
  Ti  Ti141  1  0.863334  0.462120  0.345998  1
  Ti  Ti142  1  0.750186  0.411801  0.379997  1
  Ti  Ti143  1  0.534828  0.462827  0.345089  1
  Ti  Ti144  1  0.432712  0.461184  0.399075  1
  Ti  Ti145  1  0.760276  0.232711  0.449459  1
  Ti  Ti146  1  0.546505  0.276315  0.421232  1
  Ti  Ti147  1  0.432653  0.224559  0.452083  1
  Ti  Ti148  1  0.228842  0.280069  0.416939  1
  Ti  Ti149  1  0.268810  0.732655  0.447465  1
  Ti  Ti150  1  0.080978  0.211930  0.460125  1
  Ti  Ti151  1  0.055624  0.779740  0.418841  1
  Ti  Ti152  1  0.889747  0.278441  0.418600  1
  Ti  Ti153  1  0.937225  0.730469  0.451829  1
  Ti  Ti154  1  0.719166  0.776002  0.419922  1
  Ti  Ti155  1  0.595072  0.730416  0.449487  1
  Ti  Ti156  1  0.386070  0.778071  0.419273  1
  Ti  Ti157  1  0.828480  0.168964  0.459660  1
  Ti  Ti158  1  0.657850  0.251009  0.426612  1
  Ti  Ti159  1  0.501822  0.160415  0.464444  1
  Ti  Ti160  1  0.332787  0.249460  0.426986  1
  Ti  Ti161  1  0.325946  0.661511  0.465059  1
  Ti  Ti162  1  0.178758  0.166232  0.461377  1
  Ti  Ti163  1  0.161152  0.747956  0.425587  1
  Ti  Ti164  1  0.995333  0.244262  0.426138  1
  Ti  Ti165  1  1.015579  0.666197  0.461636  1
  Ti  Ti166  1  0.827859  0.744794  0.427683  1
  Ti  Ti167  1  0.674982  0.676910  0.456258  1
  Ti  Ti168  1  0.489774  0.744798  0.423967  1
  Ti  Ti169  1  0.749246  0.056030  0.448386  1
  Ti  Ti170  1  0.556205  0.165516  0.423849  1
  Ti  Ti171  1  0.423825  0.050153  0.447129  1
  Ti  Ti172  1  0.230985  0.167312  0.421108  1
  Ti  Ti173  1  0.259341  0.548516  0.449120  1
  Ti  Ti174  1  0.084606  0.057655  0.448606  1
  Ti  Ti175  1  0.063112  0.664808  0.421374  1
  Ti  Ti176  1  0.897027  0.160557  0.424173  1
  Ti  Ti177  1  0.917729  0.551282  0.448656  1
  Ti  Ti178  1  0.727910  0.663151  0.418100  1
  Ti  Ti179  1  0.592966  0.559909  0.454391  1
  Ti  Ti180  1  0.388778  0.664091  0.428289  1
  Ti  Ti181  1  0.806055  0.052185  0.410421  1
  Ti  Ti182  1  0.666530  0.974349  0.458049  1
  Ti  Ti183  1  0.483524  0.050646  0.412006  1
  Ti  Ti184  1  0.328214  0.975594  0.459045  1
  Ti  Ti185  1  0.316435  0.552918  0.411995  1
  Ti  Ti186  1  0.152546  0.050839  0.414852  1
  Ti  Ti187  1  0.160125  0.477152  0.459158  1
  Ti  Ti188  1  0.993772  0.979919  0.459851  1
  Ti  Ti189  1  0.983719  0.550978  0.414184  1
  Ti  Ti190  1  0.823522  0.476747  0.461328  1
  Ti  Ti191  1  0.638095  0.553643  0.411611  1
  Ti  Ti192  1  0.504276  0.476926  0.458092  1
  Ti  Ti193  1  0.764921  0.922801  0.465540  1
  Ti  Ti194  1  0.536850  0.978505  0.437041  1
  Ti  Ti195  1  0.437753  0.924407  0.464746  1
  Ti  Ti196  1  0.210742  0.977243  0.435516  1
  Ti  Ti197  1  0.278222  0.425299  0.463901  1
  Ti  Ti198  1  0.108223  0.926691  0.465250  1
  Ti  Ti199  1  1.041802  0.477491  0.434447  1
  Ti  Ti200  1  0.909532  -0.010912  0.421320  1
  Ti  Ti201  1  0.940739  0.423772  0.465302  1
  Ti  Ti202  1  0.744848  0.485146  0.418194  1
  Ti  Ti203  1  0.599068  0.428830  0.467733  1
  Ti  Ti204  1  0.370484  0.479584  0.434339  1
  Ti  Ti205  1  0.841528  0.892661  0.434183  1
  Ti  Ti206  1  0.665304  0.823049  0.456408  1
  Ti  Ti207  1  0.504712  0.874549  0.429401  1
  Ti  Ti208  1  0.336988  0.826363  0.457510  1
  Ti  Ti209  1  0.349180  0.374752  0.429778  1
  Ti  Ti210  1  0.166375  0.873713  0.430218  1
  Ti  Ti211  1  0.145313  0.295607  0.447186  1
  Ti  Ti212  1  1.002997  0.823259  0.457283  1
  Ti  Ti213  1  1.002787  0.372175  0.430817  1
  Ti  Ti214  1  0.837129  0.320146  0.456640  1
  Ti  Ti215  1  0.677552  0.393042  0.436033  1
  Ti  Ti216  1  0.484481  0.324331  0.454983  1
  Ti  Ti217  1  0.820624  0.130769  0.543952  1
  Ti  Ti218  1  0.668116  0.183178  0.486808  1
  Ti  Ti219  1  0.495288  0.138498  0.546562  1
  Ti  Ti220  1  0.332176  0.182185  0.487251  1
  Ti  Ti221  1  0.326434  0.636029  0.546396  1
  Ti  Ti222  1  0.158599  0.136517  0.546030  1
  Ti  Ti223  1  0.171760  0.683192  0.485898  1
  Ti  Ti224  1  0.993539  0.180947  0.488449  1
  Ti  Ti225  1  0.992765  0.633820  0.542533  1
  Ti  Ti226  1  0.842732  0.689312  0.486476  1
  Ti  Ti227  1  0.655876  0.615197  0.534424  1
  Ti  Ti228  1  0.502581  0.681439  0.487219  1
  Ti  Ti229  1  0.945024  0.075770  0.537259  1
  Ti  Ti230  1  0.755398  0.126625  0.493730  1
  Ti  Ti231  1  0.610136  0.076097  0.536865  1
  Ti  Ti232  1  0.415969  0.129282  0.493984  1
  Ti  Ti233  1  0.440440  0.575170  0.536736  1
  Ti  Ti234  1  0.272519  0.075692  0.537473  1
  Ti  Ti235  1  0.247627  0.624558  0.497785  1
  Ti  Ti236  1  0.094165  0.133477  0.493013  1
  Ti  Ti237  1  0.112747  0.576371  0.538378  1
  Ti  Ti238  1  0.931636  0.640055  0.488244  1
  Ti  Ti239  1  0.773668  0.575503  0.535301  1
  Ti  Ti240  1  0.599289  0.635708  0.489932  1
  Ti  Ti241  1  0.835670  0.929834  0.515367  1
  Ti  Ti242  1  0.653757  0.060506  0.495776  1
  Ti  Ti243  1  0.506771  0.929194  0.513252  1
  Ti  Ti244  1  0.317279  0.057848  0.497726  1
  Ti  Ti245  1  0.336690  0.426098  0.513876  1
  Ti  Ti246  1  0.175823  0.937574  0.514234  1
  Ti  Ti247  1  0.150379  0.555383  0.497471  1
  Ti  Ti248  1  0.999882  0.072138  0.495471  1
  Ti  Ti249  1  1.004720  0.430080  0.514494  1
  Ti  Ti250  1  0.843484  0.577503  0.500476  1
  Ti  Ti251  1  0.662954  0.451236  0.515780  1
  Ti  Ti252  1  0.499722  0.568773  0.497760  1
  Ti  Ti253  1  0.903840  0.920742  0.481878  1
  Ti  Ti254  1  0.747643  0.878111  0.536696  1
  Ti  Ti255  1  0.572358  0.925418  0.477786  1
  Ti  Ti256  1  0.417287  0.878265  0.535868  1
  Ti  Ti257  1  0.405358  0.427269  0.477208  1
  Ti  Ti258  1  0.236375  0.921860  0.479417  1
  Ti  Ti259  1  0.247053  0.379262  0.537881  1
  Ti  Ti260  1  0.086932  0.880259  0.535541  1
  Ti  Ti261  1  0.066831  0.420542  0.478571  1
  Ti  Ti262  1  0.916056  0.378463  0.536563  1
  Ti  Ti263  1  0.729985  0.417377  0.485337  1
  Ti  Ti264  1  0.585895  0.379817  0.537328  1
  Ti  Ti265  1  0.900401  0.836262  0.531361  1
  Ti  Ti266  1  0.663516  0.882277  0.496075  1
  Ti  Ti267  1  0.564189  0.833249  0.531320  1
  Ti  Ti268  1  0.331971  0.883824  0.496579  1
  Ti  Ti269  1  0.394095  0.332053  0.531362  1
  Ti  Ti270  1  0.232452  0.836059  0.530483  1
  Ti  Ti271  1  0.175476  0.385404  0.490364  1
  Ti  Ti272  1  1.003658  0.886843  0.496109  1
  Ti  Ti273  1  0.058209  0.332818  0.534184  1
  Ti  Ti274  1  0.834394  0.383825  0.494896  1
  Ti  Ti275  1  0.730500  0.334401  0.530078  1
  Ti  Ti276  1  0.493801  0.382449  0.495873  1
  Ti  Ti277  1  0.910048  0.798771  0.486937  1
  Ti  Ti278  1  0.751944  0.669263  0.516229  1
  Ti  Ti279  1  0.574437  0.791060  0.487008  1
  Ti  Ti280  1  0.408617  0.658925  0.514627  1
  Ti  Ti281  1  0.400361  0.289659  0.486114  1
  Ti  Ti282  1  0.241987  0.790383  0.485033  1
  Ti  Ti283  1  0.241532  0.161358  0.515012  1
  Ti  Ti284  1  0.079571  0.658764  0.513371  1
  Ti  Ti285  1  0.080547  0.309872  0.488683  1
  Ti  Ti286  1  0.905786  0.159161  0.518477  1
  Ti  Ti287  1  0.736867  0.297104  0.484480  1
  Ti  Ti288  1  0.573419  0.157216  0.513290  1
  Ti  Ti289  1  0.973971  0.045606  0.595976  1
  Ti  Ti290  1  0.741421  0.072267  0.571174  1
  Ti  Ti291  1  0.639545  0.045418  0.595667  1
  Ti  Ti292  1  0.410325  0.071996  0.570432  1
  Ti  Ti293  1  0.468358  0.545513  0.596534  1
  Ti  Ti294  1  0.307490  0.045544  0.595405  1
  Ti  Ti295  1  0.240346  0.573464  0.569928  1
  Ti  Ti296  1  0.075702  0.072223  0.570717  1
  Ti  Ti297  1  0.137540  0.544309  0.595358  1
  Ti  Ti298  1  0.910441  0.573519  0.570074  1
  Ti  Ti299  1  0.806919  0.545072  0.594119  1
  Ti  Ti300  1  0.573715  0.579784  0.571150  1
  Ti  Ti301  1  0.059739  -0.004287  0.611663  1
  Ti  Ti302  1  0.847754  0.038497  0.558908  1
  Ti  Ti303  1  0.723085  -0.004428  0.612689  1
  Ti  Ti304  1  0.516197  0.040434  0.562606  1
  Ti  Ti305  1  0.546487  0.500207  0.615221  1
  Ti  Ti306  1  0.390794  -0.003797  0.612461  1
  Ti  Ti307  1  0.348741  0.539580  0.562972  1
  Ti  Ti308  1  0.178583  0.038935  0.562557  1
  Ti  Ti309  1  0.221584  0.496541  0.613003  1
  Ti  Ti310  1  1.014702  0.538750  0.560914  1
  Ti  Ti311  1  0.888554  0.496680  0.612199  1
  Ti  Ti312  1  0.678873  0.533109  0.558316  1
  Ti  Ti313  1  0.978949  0.898069  0.600261  1
  Ti  Ti314  1  0.756639  0.964265  0.574543  1
  Ti  Ti315  1  0.646629  0.898843  0.599186  1
  Ti  Ti316  1  0.423919  0.963603  0.574420  1
  Ti  Ti317  1  0.475385  0.398491  0.601396  1
  Ti  Ti318  1  0.313762  0.899160  0.599386  1
  Ti  Ti319  1  0.258257  0.466958  0.575812  1
  Ti  Ti320  1  0.087116  0.959265  0.573345  1
  Ti  Ti321  1  0.147091  0.399082  0.599815  1
  Ti  Ti322  1  0.922228  0.463482  0.574747  1
  Ti  Ti323  1  0.812454  0.399146  0.599427  1
  Ti  Ti324  1  0.588406  0.470709  0.580966  1
  Ti  Ti325  1  1.000306  0.841216  0.563673  1
  Ti  Ti326  1  0.896750  0.798877  0.589577  1
  Ti  Ti327  1  0.662364  0.836271  0.563696  1
  Ti  Ti328  1  0.562416  0.798480  0.589454  1
  Ti  Ti329  1  0.497697  0.339587  0.564242  1
  Ti  Ti330  1  0.332505  0.839137  0.563324  1
  Ti  Ti331  1  0.397085  0.298710  0.588443  1
  Ti  Ti332  1  0.230324  0.799814  0.589943  1
  Ti  Ti333  1  0.161388  0.335488  0.564848  1
  Ti  Ti334  1  0.060366  0.298671  0.591158  1
  Ti  Ti335  1  0.828912  0.336265  0.563666  1
  Ti  Ti336  1  0.728359  0.298119  0.589821  1
  Ti  Ti337  1  0.964698  0.739925  0.610434  1
  Ti  Ti338  1  0.800741  0.793669  0.552384  1
  Ti  Ti339  1  0.631725  0.739787  0.609802  1
  Ti  Ti340  1  0.464420  0.790611  0.552763  1
  Ti  Ti341  1  0.464829  0.238941  0.610013  1
  Ti  Ti342  1  0.297683  0.738672  0.609597  1
  Ti  Ti343  1  0.294362  0.289429  0.553286  1
  Ti  Ti344  1  0.133305  0.794640  0.554291  1
  Ti  Ti345  1  0.129990  0.240512  0.610588  1
  Ti  Ti346  1  0.958811  0.289858  0.554967  1
  Ti  Ti347  1  0.797790  0.241400  0.610351  1
  Ti  Ti348  1  0.630710  0.289941  0.552527  1
  Ti  Ti349  1  1.037591  0.748242  0.576245  1
  Ti  Ti350  1  0.898954  0.640208  0.604341  1
  Ti  Ti351  1  0.704956  0.746601  0.574837  1
  Ti  Ti352  1  0.562610  0.641003  0.607560  1
  Ti  Ti353  1  0.536610  0.246544  0.575594  1
  Ti  Ti354  1  0.369536  0.744729  0.574868  1
  Ti  Ti355  1  0.400688  0.138949  0.604193  1
  Ti  Ti356  1  0.231281  0.638810  0.604224  1
  Ti  Ti357  1  0.199219  0.242722  0.575578  1
  Ti  Ti358  1  0.068310  0.140597  0.603413  1
  Ti  Ti359  1  0.862453  0.239211  0.575156  1
  Ti  Ti360  1  0.734457  0.142376  0.604057  1
  Ti  Ti361  1  0.103710  0.967769  0.658661  1
  Ti  Ti362  1  0.851718  0.005579  0.613698  1
  Ti  Ti363  1  0.773310  0.966603  0.657976  1
  Ti  Ti364  1  0.518892  0.004146  0.615347  1
  Ti  Ti365  1  0.606301  0.467921  0.656425  1
  Ti  Ti366  1  0.439587  0.966208  0.658447  1
  Ti  Ti367  1  0.351180  0.503560  0.616943  1
  Ti  Ti368  1  0.187212  0.005918  0.615352  1
  Ti  Ti369  1  0.269795  0.466417  0.659206  1
  Ti  Ti370  1  1.016246  0.504780  0.615115  1
  Ti  Ti371  1  0.937007  0.466766  0.658106  1
  Ti  Ti372  1  0.692520  0.506360  0.614944  1
  Ti  Ti373  1  0.185036  0.892784  0.664542  1
  Ti  Ti374  1  0.956612  0.967676  0.636957  1
  Ti  Ti375  1  0.853067  0.893963  0.663235  1
  Ti  Ti376  1  0.619503  0.966155  0.636678  1
  Ti  Ti377  1  0.685108  0.393462  0.663625  1
  Ti  Ti378  1  0.517418  0.893957  0.663996  1
  Ti  Ti379  1  0.446071  0.465232  0.638911  1
  Ti  Ti380  1  0.286626  0.966059  0.637007  1
  Ti  Ti381  1  0.346560  0.395084  0.666854  1
  Ti  Ti382  1  0.118009  0.464854  0.637760  1
  Ti  Ti383  1  1.014622  0.394482  0.664643  1
  Ti  Ti384  1  0.785487  0.466249  0.636373  1
  Ti  Ti385  1  0.116768  0.781688  0.676420  1
  Ti  Ti386  1  0.858062  0.795052  0.633805  1
  Ti  Ti387  1  0.782852  0.783357  0.675811  1
  Ti  Ti388  1  0.524340  0.793270  0.633513  1
  Ti  Ti389  1  0.615770  0.283465  0.676334  1
  Ti  Ti390  1  0.449775  0.783568  0.675873  1
  Ti  Ti391  1  0.357153  0.292135  0.632735  1
  Ti  Ti392  1  0.191514  0.795358  0.633887  1
  Ti  Ti393  1  0.282034  0.284235  0.675859  1
  Ti  Ti394  1  1.023365  0.296611  0.635486  1
  Ti  Ti395  1  0.946544  0.283086  0.676806  1
  Ti  Ti396  1  0.691897  0.294564  0.634429  1
  Ti  Ti397  1  0.083871  0.748192  0.626992  1
  Ti  Ti398  1  1.001477  0.720583  0.663702  1
  Ti  Ti399  1  0.750528  0.747202  0.625929  1
  Ti  Ti400  1  0.668164  0.720279  0.662908  1
  Ti  Ti401  1  0.583263  0.249366  0.626642  1
  Ti  Ti402  1  0.415462  0.748394  0.626461  1
  Ti  Ti403  1  0.501186  0.220989  0.663542  1
  Ti  Ti404  1  0.333811  0.720543  0.663452  1
  Ti  Ti405  1  0.247836  0.248676  0.626297  1
  Ti  Ti406  1  0.167313  0.220885  0.663384  1
  Ti  Ti407  1  0.917264  0.248257  0.626283  1
  Ti  Ti408  1  0.834228  0.220494  0.663134  1
  Ti  Ti409  1  0.111298  0.680361  0.668679  1
  Ti  Ti410  1  0.876905  0.700439  0.643192  1
  Ti  Ti411  1  0.778092  0.681939  0.667781  1
  Ti  Ti412  1  0.545629  0.701732  0.645655  1
  Ti  Ti413  1  0.612299  0.183531  0.669201  1
  Ti  Ti414  1  0.444019  0.682909  0.668984  1
  Ti  Ti415  1  0.378858  0.198934  0.644167  1
  Ti  Ti416  1  0.210990  0.700689  0.643631  1
  Ti  Ti417  1  0.279095  0.185593  0.668319  1
  Ti  Ti418  1  1.043169  0.200174  0.643455  1
  Ti  Ti419  1  0.945546  0.183766  0.669031  1
  Ti  Ti420  1  0.711932  0.200380  0.644448  1
  Ti  Ti421  1  0.136862  0.584415  0.641921  1
  Ti  Ti422  1  0.046668  0.505870  0.665018  1
  Ti  Ti423  1  0.803659  0.584723  0.641074  1
  Ti  Ti424  1  0.715647  0.505259  0.666072  1
  Ti  Ti425  1  0.640084  0.084849  0.642010  1
  Ti  Ti426  1  0.472462  0.585645  0.644351  1
  Ti  Ti427  1  0.549543  0.005954  0.665309  1
  Ti  Ti428  1  0.380322  0.507773  0.667177  1
  Ti  Ti429  1  0.304408  0.083171  0.641902  1
  Ti  Ti430  1  0.213165  0.004096  0.665268  1
  Ti  Ti431  1  0.973007  0.086210  0.641825  1
  Ti  Ti432  1  0.882767  0.005903  0.663623  1
  Nb  Nb433  1  0.578199  -0.007190  0.333270  1
  Nb  Nb434  1  0.311898  0.002921  0.301114  1
  Nb  Nb435  1  0.242934  -0.008213  0.332945  1
  Nb  Nb436  1  0.979058  0.002703  0.300073  1
  Nb  Nb437  1  0.074028  0.490883  0.334104  1
  Nb  Nb438  1  0.910898  -0.007239  0.332173  1
  Nb  Nb439  1  0.816997  0.504360  0.298800  1
  Nb  Nb440  1  0.644696  0.002589  0.300675  1
  Nb  Nb441  1  0.747924  0.494950  0.329840  1
  Nb  Nb442  1  0.478989  0.500761  0.300074  1
  Nb  Nb443  1  0.412358  0.490895  0.332694  1
  Nb  Nb444  1  0.143399  0.501913  0.302241  1
  Nb  Nb445  1  0.545452  0.214068  0.356106  1
  Nb  Nb446  1  0.282420  0.236763  0.322299  1
  Nb  Nb447  1  0.212937  0.212187  0.355815  1
  Nb  Nb448  1  0.950945  0.238010  0.323040  1
  Nb  Nb449  1  0.051185  0.712586  0.355767  1
  Nb  Nb450  1  0.880592  0.211240  0.356756  1
  Nb  Nb451  1  0.786098  0.740681  0.324178  1
  Nb  Nb452  1  0.617926  0.241044  0.323708  1
  Nb  Nb453  1  0.711961  0.714768  0.355855  1
  Nb  Nb454  1  0.450022  0.737198  0.321558  1
  Nb  Nb455  1  0.381542  0.711950  0.356028  1
  Nb  Nb456  1  0.118748  0.738217  0.321701  1
  Nb  Nb457  1  0.753155  0.922826  0.394910  1
  Nb  Nb458  1  0.497705  0.960005  0.362883  1
  Nb  Nb459  1  0.417260  0.920156  0.393273  1
  Nb  Nb460  1  0.161191  0.960426  0.362395  1
  Nb  Nb461  1  0.253228  0.419991  0.393495  1
  Nb  Nb462  1  0.082659  0.924807  0.394621  1
  Nb  Nb463  1  0.992704  0.457828  0.363732  1
  Nb  Nb464  1  0.827715  0.962506  0.361074  1
  Nb  Nb465  1  0.913605  0.422363  0.395740  1
  Nb  Nb466  1  0.665772  0.464630  0.359013  1
  Nb  Nb467  1  0.594921  0.428210  0.394816  1
  Nb  Nb468  1  0.331666  0.459603  0.362390  1
  Nb  Nb469  1  0.699615  0.129973  0.420208  1
  Nb  Nb470  1  0.464567  0.178560  0.386734  1
  Nb  Nb471  1  0.367487  0.126068  0.421528  1
  Nb  Nb472  1  0.131568  0.179938  0.387668  1
  Nb  Nb473  1  0.201157  0.624525  0.422037  1
  Nb  Nb474  1  0.050288  0.136269  0.416884  1
  Nb  Nb475  1  0.968917  0.680397  0.387005  1
  Nb  Nb476  1  0.801513  0.181238  0.387730  1
  Nb  Nb477  1  0.886225  0.637251  0.417021  1
  Nb  Nb478  1  0.630687  0.680736  0.386069  1
  Nb  Nb479  1  0.535141  0.627224  0.420482  1
  Nb  Nb480  1  0.302599  0.678013  0.386461  1
  Nb  Nb481  1  0.793516  0.799382  0.475084  1
  Nb  Nb482  1  0.659942  0.888192  0.413714  1
  Nb  Nb483  1  0.461592  0.799395  0.475666  1
  Nb  Nb484  1  0.328300  0.890408  0.415213  1
  Nb  Nb485  1  0.288173  0.299297  0.475693  1
  Nb  Nb486  1  0.128193  0.799720  0.476942  1
  Nb  Nb487  1  0.168806  0.394514  0.418274  1
  Nb  Nb488  1  0.996241  0.893592  0.417995  1
  Nb  Nb489  1  0.957574  0.293668  0.476817  1
  Nb  Nb490  1  0.826461  0.391583  0.418421  1
  Nb  Nb491  1  0.616749  0.297482  0.477321  1
  Nb  Nb492  1  0.502121  0.393545  0.412944  1
  Nb  Nb493  1  0.829922  0.032852  0.489090  1
  Nb  Nb494  1  0.613349  0.090266  0.447925  1
  Nb  Nb495  1  0.489292  0.034164  0.494197  1
  Nb  Nb496  1  0.280283  0.088790  0.448701  1
  Nb  Nb497  1  0.329991  0.536268  0.493456  1
  Nb  Nb498  1  0.160336  0.037407  0.491361  1
  Nb  Nb499  1  0.115074  0.588645  0.448877  1
  Nb  Nb500  1  0.908729  0.070606  0.460070  1
  Nb  Nb501  1  0.997183  0.535579  0.491087  1
  Nb  Nb502  1  0.784370  0.593428  0.448596  1
  Nb  Nb503  1  0.703689  0.550500  0.474577  1
  Nb  Nb504  1  0.449593  0.588164  0.448287  1
  Nb  Nb505  1  0.941329  0.724092  0.533454  1
  Nb  Nb506  1  0.713898  0.768309  0.501849  1
  Nb  Nb507  1  0.607308  0.719179  0.532631  1
  Nb  Nb508  1  0.380268  0.766169  0.501055  1
  Nb  Nb509  1  0.435188  0.221207  0.533360  1
  Nb  Nb510  1  0.270029  0.723091  0.532882  1
  Nb  Nb511  1  0.209010  0.269357  0.502151  1
  Nb  Nb512  1  0.048041  0.770954  0.503398  1
  Nb  Nb513  1  0.102860  0.223593  0.532141  1
  Nb  Nb514  1  0.876261  0.266696  0.502517  1
  Nb  Nb515  1  0.769249  0.222882  0.530768  1
  Nb  Nb516  1  0.539001  0.270934  0.504037  1
  Nb  Nb517  1  0.961374  0.961503  0.545910  1
  Nb  Nb518  1  0.715314  -0.007277  0.522785  1
  Nb  Nb519  1  0.623984  0.958476  0.546254  1
  Nb  Nb520  1  0.391322  -0.002755  0.521525  1
  Nb  Nb521  1  0.445739  0.453914  0.550512  1
  Nb  Nb522  1  0.295203  0.959760  0.546293  1
  Nb  Nb523  1  0.220557  0.492984  0.522943  1
  Nb  Nb524  1  0.054663  -0.002280  0.521914  1
  Nb  Nb525  1  0.126311  0.455427  0.544810  1
  Nb  Nb526  1  0.885883  0.493883  0.522428  1
  Nb  Nb527  1  0.791958  0.458001  0.545662  1
  Nb  Nb528  1  0.533040  0.485788  0.526947  1
  Nb  Nb529  1  0.100564  0.660409  0.591180  1
  Nb  Nb530  1  0.852676  0.689086  0.559885  1
  Nb  Nb531  1  0.767068  0.659259  0.588905  1
  Nb  Nb532  1  0.520027  0.688893  0.559010  1
  Nb  Nb533  1  0.605574  0.162272  0.591394  1
  Nb  Nb534  1  0.439496  0.662031  0.590932  1
  Nb  Nb535  1  0.348590  0.186998  0.560624  1
  Nb  Nb536  1  0.182738  0.690733  0.560206  1
  Nb  Nb537  1  0.268783  0.160702  0.592274  1
  Nb  Nb538  1  1.017089  0.189512  0.559629  1
  Nb  Nb539  1  0.936502  0.160706  0.591067  1
  Nb  Nb540  1  0.683919  0.188991  0.558904  1
  Nb  Nb541  1  0.133114  0.878963  0.605050  1
  Nb  Nb542  1  0.881915  0.925352  0.577906  1
  Nb  Nb543  1  0.798626  0.877399  0.603763  1
  Nb  Nb544  1  0.544872  0.922973  0.578102  1
  Nb  Nb545  1  0.630368  0.377615  0.604526  1
  Nb  Nb546  1  0.463506  0.875792  0.604650  1
  Nb  Nb547  1  0.365983  0.416748  0.582601  1
  Nb  Nb548  1  0.214595  0.926258  0.577911  1
  Nb  Nb549  1  0.284961  0.369919  0.608326  1
  Nb  Nb550  1  0.048273  0.426489  0.578270  1
  Nb  Nb551  1  0.964649  0.377023  0.603792  1
  Nb  Nb552  1  0.711544  0.420177  0.576656  1
  Nb  Nb553  1  0.286878  0.594084  0.651028  1
  Nb  Nb554  1  1.017837  0.619389  0.618365  1
  Nb  Nb555  1  0.951276  0.594198  0.652763  1
  Nb  Nb556  1  0.685106  0.618618  0.616112  1
  Nb  Nb557  1  0.787293  0.094554  0.652232  1
  Nb  Nb558  1  0.622688  0.594069  0.652347  1
  Nb  Nb559  1  0.522529  0.120458  0.618500  1
  Nb  Nb560  1  0.356266  0.620646  0.617918  1
  Nb  Nb561  1  0.454500  0.093894  0.652051  1
  Nb  Nb562  1  0.185386  0.119035  0.619203  1
  Nb  Nb563  1  0.118554  0.094728  0.653232  1
  Nb  Nb564  1  0.852957  0.119422  0.617655  1
  Nb  Nb565  1  0.310413  0.843240  0.665281  1
  Nb  Nb566  1  0.047872  0.853332  0.633614  1
  Nb  Nb567  1  0.977952  0.842402  0.664961  1
  Nb  Nb568  1  0.713859  0.852432  0.632836  1
  Nb  Nb569  1  0.812058  0.344217  0.664853  1
  Nb  Nb570  1  0.644787  0.843731  0.664308  1
  Nb  Nb571  1  0.545906  0.353718  0.633966  1
  Nb  Nb572  1  0.378627  0.852265  0.633507  1
  Nb  Nb573  1  0.474358  0.342839  0.664740  1
  Nb  Nb574  1  0.203194  0.352479  0.638316  1
  Nb  Nb575  1  0.133240  0.338673  0.669690  1
  Nb  Nb576  1  0.879667  0.352456  0.632608  1
