# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.86414113
_cell_length_b   23.42017431
_cell_length_c   52.51729594
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.89738821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti378 Nb126'
_cell_volume   19209.7910425
_cell_formula_units_Z   126
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  0.177906  0.844720  0.285981  1
  Ti  Ti2  1  0.776887  0.659026  0.274652  1
  Ti  Ti3  1  0.721653  0.799096  0.278263  1
  Ti  Ti4  1  0.140228  0.365725  0.287899  1
  Ti  Ti5  1  0.080502  0.469126  0.296459  1
  Ti  Ti6  1  0.088334  0.649829  0.248608  1
  Ti  Ti7  1  0.398366  0.474795  0.305815  1
  Ti  Ti8  1  0.457649  0.626183  0.290181  1
  Ti  Ti9  1  0.492167  0.822696  0.248751  1
  Ti  Ti10  1  0.789128  0.137087  0.278570  1
  Ti  Ti11  1  0.712235  0.312893  0.273557  1
  Ti  Ti12  1  0.761345  0.453723  0.236540  1
  Ti  Ti13  1  0.071457  0.942180  0.303743  1
  Ti  Ti14  1  0.158150  0.158245  0.249024  1
  Ti  Ti15  1  0.344792  0.966566  0.304212  1
  Ti  Ti16  1  0.458161  0.134668  0.286892  1
  Ti  Ti17  1  0.550031  0.334070  0.257029  1
  Ti  Ti18  1  0.784566  0.973434  0.249392  1
  Ti  Ti19  1  -0.029104  0.775175  0.286280  1
  Ti  Ti20  1  0.613784  0.638282  0.279891  1
  Ti  Ti21  1  0.753501  0.872954  0.239034  1
  Ti  Ti22  1  0.899930  0.324108  0.276720  1
  Ti  Ti23  1  0.891649  0.470187  0.298119  1
  Ti  Ti24  1  0.929891  0.672855  0.262666  1
  Ti  Ti25  1  0.260101  0.442739  0.286021  1
  Ti  Ti26  1  0.293955  0.672636  0.305438  1
  Ti  Ti27  1  0.308234  0.826972  0.247097  1
  Ti  Ti28  1  0.634109  0.116221  0.286271  1
  Ti  Ti29  1  0.783811  0.341498  0.236556  1
  Ti  Ti30  1  0.685480  0.564755  0.230925  1
  Ti  Ti31  1  0.903580  0.956781  0.304246  1
  Ti  Ti32  1  0.002990  0.168496  0.265448  1
  Ti  Ti33  1  0.204759  0.965203  0.292362  1
  Ti  Ti34  1  0.373702  0.176849  0.242639  1
  Ti  Ti35  1  0.381636  0.338530  0.244809  1
  Ti  Ti36  1  0.670199  1.051479  0.241239  1
  Ti  Ti37  1  0.134639  0.728016  0.277916  1
  Ti  Ti38  1  0.777603  0.552285  0.266666  1
  Ti  Ti39  1  0.861841  0.777050  0.252000  1
  Ti  Ti40  1  0.046955  0.264699  0.292847  1
  Ti  Ti41  1  0.220626  0.411098  0.246618  1
  Ti  Ti42  1  0.157468  0.519091  0.249931  1
  Ti  Ti43  1  0.426780  0.389810  0.278927  1
  Ti  Ti44  1  0.536267  0.622625  0.240197  1
  Ti  Ti45  1  0.460666  0.718110  0.261831  1
  Ti  Ti46  1  0.774697  1.034745  0.289734  1
  Ti  Ti47  1  0.861717  0.232973  0.259883  1
  Ti  Ti48  1  0.787198  0.410527  0.281362  1
  Ti  Ti49  1  0.209893  0.924623  0.250924  1
  Ti  Ti50  1  0.155392  0.063563  0.270234  1
  Ti  Ti51  1  0.389337  0.874389  0.279187  1
  Ti  Ti52  1  0.522747  0.114317  0.245541  1
  Ti  Ti53  1  0.482645  0.236590  0.263149  1
  Ti  Ti54  1  0.832870  0.874195  0.284081  1
  Ti  Ti55  1  0.017155  0.779914  0.350046  1
  Ti  Ti56  1  0.599146  0.664134  0.352152  1
  Ti  Ti57  1  0.614635  0.769723  0.359945  1
  Ti  Ti58  1  0.035852  0.270047  0.343465  1
  Ti  Ti59  1  0.869425  0.441937  0.340597  1
  Ti  Ti60  1  0.030870  0.571658  0.272747  1
  Ti  Ti61  1  0.347125  0.470549  0.347545  1
  Ti  Ti62  1  0.212249  0.565853  0.364070  1
  Ti  Ti63  1  0.282880  0.750056  0.276219  1
  Ti  Ti64  1  0.613855  0.149215  0.334199  1
  Ti  Ti65  1  0.616388  0.256899  0.356354  1
  Ti  Ti66  1  0.725475  0.405602  0.332784  1
  Ti  Ti67  1  0.888589  0.862630  0.334763  1
  Ti  Ti68  1  -0.001475  0.169441  0.308618  1
  Ti  Ti69  1  0.371733  0.984701  0.347453  1
  Ti  Ti70  1  0.309470  0.105146  0.368105  1
  Ti  Ti71  1  0.348228  0.217364  0.365503  1
  Ti  Ti72  1  0.762058  0.936842  0.324750  1
  Ti  Ti73  1  0.756391  0.818814  0.375413  1
  Ti  Ti74  1  0.499821  0.603331  0.332245  1
  Ti  Ti75  1  0.568452  0.830041  0.290549  1
  Ti  Ti76  1  0.739746  0.290305  0.379984  1
  Ti  Ti77  1  0.771098  0.443625  0.377735  1
  Ti  Ti78  1  0.898730  0.575946  0.292602  1
  Ti  Ti79  1  0.202014  0.423675  0.328776  1
  Ti  Ti80  1  0.063145  0.606321  0.378468  1
  Ti  Ti81  1  0.161825  0.753682  0.323307  1
  Ti  Ti82  1  0.447800  0.124648  0.384415  1
  Ti  Ti83  1  0.591106  0.354279  0.302577  1
  Ti  Ti84  1  0.526777  0.459075  0.331976  1
  Ti  Ti85  1  0.792962  0.933201  0.371226  1
  Ti  Ti86  1  0.929606  0.081053  0.286871  1
  Ti  Ti87  1  0.198810  0.996152  0.340361  1
  Ti  Ti88  1  0.317329  0.103325  0.269617  1
  Ti  Ti89  1  0.153330  0.324171  0.336405  1
  Ti  Ti90  1  0.478305  0.901675  0.320263  1
  Ti  Ti91  1  -0.044698  0.701653  0.379705  1
  Ti  Ti92  1  0.610744  0.505724  0.368854  1
  Ti  Ti93  1  0.640965  0.719044  0.305966  1
  Ti  Ti94  1  0.002792  0.189879  0.362622  1
  Ti  Ti95  1  0.003271  0.371407  0.313518  1
  Ti  Ti96  1  -0.016418  0.522732  0.330826  1
  Ti  Ti97  1  0.259440  0.339214  0.374255  1
  Ti  Ti98  1  0.369109  0.570725  0.324166  1
  Ti  Ti99  1  0.297209  0.671225  0.349433  1
  Ti  Ti100  1  0.734134  1.042334  0.339130  1
  Ti  Ti101  1  0.626815  0.231378  0.293630  1
  Ti  Ti102  1  0.623240  0.360948  0.349348  1
  Ti  Ti103  1  0.027804  0.845331  0.310671  1
  Ti  Ti104  1  0.060060  1.043336  0.310222  1
  Ti  Ti105  1  0.307190  0.832193  0.400698  1
  Ti  Ti106  1  0.364209  0.067362  0.312177  1
  Ti  Ti107  1  0.426594  0.139212  0.337244  1
  Ti  Ti108  1  0.655418  0.857512  0.332938  1
  Ti  Ti109  1  0.815375  0.749758  0.406836  1
  Ti  Ti110  1  0.575545  0.563359  0.418764  1
  Ti  Ti111  1  0.420219  0.713877  0.432719  1
  Ti  Ti112  1  0.861116  0.220605  0.387180  1
  Ti  Ti113  1  0.832244  0.392025  0.431019  1
  Ti  Ti114  1  0.934055  0.577284  0.373659  1
  Ti  Ti115  1  0.203512  0.407921  0.416340  1
  Ti  Ti116  1  0.105213  0.515943  0.400353  1
  Ti  Ti117  1  0.236518  0.745919  0.382922  1
  Ti  Ti118  1  0.535534  0.095566  0.424933  1
  Ti  Ti119  1  0.480893  0.207987  0.436973  1
  Ti  Ti120  1  0.486692  0.423762  0.373326  1
  Ti  Ti121  1  0.815966  0.900458  0.425059  1
  Ti  Ti122  1  -0.014724  0.120598  0.394482  1
  Ti  Ti123  1  0.186129  0.937248  0.405745  1
  Ti  Ti124  1  0.098176  0.089948  0.435002  1
  Ti  Ti125  1  0.202720  0.239591  0.364061  1
  Ti  Ti126  1  0.518183  0.866725  0.358282  1
  Ti  Ti127  1  0.721930  0.698657  0.381605  1
  Ti  Ti128  1  0.451508  0.532456  0.456508  1
  Ti  Ti129  1  0.390294  0.716263  0.384742  1
  Ti  Ti130  1  0.726046  0.180179  0.379457  1
  Ti  Ti131  1  0.532389  0.430694  0.463444  1
  Ti  Ti132  1  0.696679  0.586063  0.390301  1
  Ti  Ti133  1  0.951402  0.444397  0.434286  1
  Ti  Ti134  1  -0.021292  0.558254  0.424468  1
  Ti  Ti135  1  0.081660  0.779599  0.389999  1
  Ti  Ti136  1  0.422033  1.019869  0.389320  1
  Ti  Ti137  1  0.498718  0.226285  0.385009  1
  Ti  Ti138  1  0.345914  0.424300  0.397648  1
  Ti  Ti139  1  0.604609  0.915162  0.462861  1
  Ti  Ti140  1  0.726754  0.056920  0.387670  1
  Ti  Ti141  1  -0.017442  0.907182  0.425027  1
  Ti  Ti142  1  0.116164  1.044161  0.385069  1
  Ti  Ti143  1  0.102248  0.243454  0.396214  1
  Ti  Ti144  1  0.386696  0.909666  0.378450  1
  Ti  Ti145  1  0.856410  0.637937  0.404392  1
  Ti  Ti146  1  0.456210  0.459075  0.423719  1
  Ti  Ti147  1  0.547408  0.670961  0.392552  1
  Ti  Ti148  1  0.842334  0.104789  0.398232  1
  Ti  Ti149  1  0.849160  0.339694  0.383543  1
  Ti  Ti150  1  0.854349  0.514566  0.397965  1
  Ti  Ti151  1  0.129070  0.332089  0.441072  1
  Ti  Ti152  1  0.223271  0.462096  0.371497  1
  Ti  Ti153  1  0.145346  0.685472  0.367060  1
  Ti  Ti154  1  0.505251  1.002027  0.433983  1
  Ti  Ti155  1  0.599427  0.133912  0.380596  1
  Ti  Ti156  1  0.432414  0.324491  0.394241  1
  Ti  Ti157  1  0.903906  0.832248  0.386509  1
  Ti  Ti158  1  0.844712  0.997932  0.412453  1
  Ti  Ti159  1  0.141782  0.843394  0.424290  1
  Ti  Ti160  1  0.264528  1.005511  0.383256  1
  Ti  Ti161  1  0.143880  0.144493  0.392625  1
  Ti  Ti162  1  0.464390  0.790013  0.383424  1
  Ti  Ti163  1  0.696948  0.704645  0.494198  1
  Ti  Ti164  1  0.333290  0.560890  0.486711  1
  Ti  Ti165  1  0.303069  0.670354  0.464978  1
  Ti  Ti166  1  0.707475  0.228324  0.489116  1
  Ti  Ti167  1  0.647455  0.329079  0.476088  1
  Ti  Ti168  1  0.733708  0.497354  0.424915  1
  Ti  Ti169  1  -0.013122  0.339517  0.460617  1
  Ti  Ti170  1  0.066252  0.557301  0.517437  1
  Ti  Ti171  1  0.174586  0.759390  0.465868  1
  Ti  Ti172  1  0.423243  1.017535  0.483563  1
  Ti  Ti173  1  0.321706  0.174867  0.494550  1
  Ti  Ti174  1  0.408916  0.365788  0.440768  1
  Ti  Ti175  1  0.610039  0.810714  0.480112  1
  Ti  Ti176  1  0.683136  1.021593  0.432667  1
  Ti  Ti177  1  0.035004  0.835633  0.461095  1
  Ti  Ti178  1  0.055828  0.067392  0.519446  1
  Ti  Ti179  1  0.096043  0.234709  0.460989  1
  Ti  Ti180  1  0.458603  0.899966  0.482485  1
  Ti  Ti181  1  0.531345  0.724231  0.475696  1
  Ti  Ti182  1  0.189960  0.546317  0.493038  1
  Ti  Ti183  1  0.265183  0.758607  0.430573  1
  Ti  Ti184  1  0.551932  0.230475  0.477277  1
  Ti  Ti185  1  0.496038  0.336483  0.475932  1
  Ti  Ti186  1  0.613694  0.517805  0.460766  1
  Ti  Ti187  1  0.867574  0.372209  0.486228  1
  Ti  Ti188  1  0.757758  0.558983  0.517574  1
  Ti  Ti189  1  0.848935  0.719809  0.473281  1
  Ti  Ti190  1  0.154393  1.038833  0.480343  1
  Ti  Ti191  1  0.225367  0.262462  0.478375  1
  Ti  Ti192  1  0.252437  0.371830  0.459552  1
  Ti  Ti193  1  0.480052  0.811539  0.506238  1
  Ti  Ti194  1  0.570217  1.019652  0.472881  1
  Ti  Ti195  1  0.878823  0.876483  0.473818  1
  Ti  Ti196  1  0.002738  1.023255  0.417032  1
  Ti  Ti197  1  0.849633  0.240302  0.489686  1
  Ti  Ti198  1  0.229979  0.871027  0.460810  1
  Ti  Ti199  1  0.629306  0.596899  0.487763  1
  Ti  Ti200  1  0.340747  0.448211  0.476102  1
  Ti  Ti201  1  0.486196  0.627017  0.450743  1
  Ti  Ti202  1  0.658988  0.084554  0.485325  1
  Ti  Ti203  1  0.790613  0.313183  0.454519  1
  Ti  Ti204  1  0.724135  0.431915  0.469039  1
  Ti  Ti205  1  -0.030721  0.274359  0.502904  1
  Ti  Ti206  1  0.096218  0.475561  0.446628  1
  Ti  Ti207  1  0.040729  0.583053  0.470467  1
  Ti  Ti208  1  0.287451  0.955997  0.492284  1
  Ti  Ti209  1  0.478535  0.126977  0.471299  1
  Ti  Ti210  1  0.378550  0.274745  0.470517  1
  Ti  Ti211  1  0.766520  0.816305  0.452024  1
  Ti  Ti212  1  0.741540  0.953846  0.466078  1
  Ti  Ti213  1  -0.034923  0.780704  0.498333  1
  Ti  Ti214  1  0.116465  0.962164  0.443924  1
  Ti  Ti215  1  0.038917  0.141112  0.481769  1
  Ti  Ti216  1  0.367574  0.797321  0.467564  1
  Ti  Ti217  1  0.637768  0.642959  0.528246  1
  Ti  Ti218  1  0.252099  0.468888  0.522865  1
  Ti  Ti219  1  0.209449  0.712970  0.589114  1
  Ti  Ti220  1  0.633652  0.164922  0.515306  1
  Ti  Ti221  1  0.516058  0.320651  0.570786  1
  Ti  Ti222  1  0.646110  0.529394  0.541347  1
  Ti  Ti223  1  0.913017  0.337333  0.548202  1
  Ti  Ti224  1  0.789418  0.460791  0.539755  1
  Ti  Ti225  1  -0.040421  0.658380  0.501369  1
  Ti  Ti226  1  0.176349  0.979131  0.524722  1
  Ti  Ti227  1  0.217448  0.192022  0.591899  1
  Ti  Ti228  1  0.282703  0.361169  0.501020  1
  Ti  Ti229  1  0.482194  0.823949  0.553923  1
  Ti  Ti230  1  0.622733  0.057644  0.529482  1
  Ti  Ti231  1  0.883448  0.851547  0.557338  1
  Ti  Ti232  1  0.836069  0.980549  0.553761  1
  Ti  Ti233  1  0.939971  0.168113  0.518435  1
  Ti  Ti234  1  0.338444  0.871194  0.513267  1
  Ti  Ti235  1  0.331093  0.652705  0.560686  1
  Ti  Ti236  1  0.042821  0.492044  0.554125  1
  Ti  Ti237  1  0.129145  0.668630  0.485434  1
  Ti  Ti238  1  0.353744  0.155903  0.554258  1
  Ti  Ti239  1  0.330980  0.347881  0.575030  1
  Ti  Ti240  1  0.327489  0.548462  0.538503  1
  Ti  Ti241  1  0.648898  0.336096  0.577827  1
  Ti  Ti242  1  0.670030  0.493613  0.583208  1
  Ti  Ti243  1  0.817030  0.663949  0.521970  1
  Ti  Ti244  1  0.027943  0.984441  0.550006  1
  Ti  Ti245  1  0.181680  0.147226  0.474886  1
  Ti  Ti246  1  0.029826  0.388824  0.566010  1
  Ti  Ti247  1  0.325227  0.860315  0.563118  1
  Ti  Ti248  1  0.451165  0.088995  0.518886  1
  Ti  Ti249  1  0.636781  0.801422  0.563418  1
  Ti  Ti250  1  0.772671  1.008795  0.510309  1
  Ti  Ti251  1  0.798105  0.133746  0.506398  1
  Ti  Ti252  1  0.025486  0.869182  0.558541  1
  Ti  Ti253  1  0.526840  0.602854  0.561844  1
  Ti  Ti254  1  0.200474  0.415766  0.560032  1
  Ti  Ti255  1  0.243789  0.633364  0.511934  1
  Ti  Ti256  1  0.533894  0.108445  0.565944  1
  Ti  Ti257  1  0.597625  0.283280  0.520509  1
  Ti  Ti258  1  0.573483  0.433912  0.568321  1
  Ti  Ti259  1  0.945764  0.219885  0.562469  1
  Ti  Ti260  1  0.922364  0.433394  0.529786  1
  Ti  Ti261  1  0.923731  0.566891  0.533588  1
  Ti  Ti262  1  0.174850  0.913347  0.563983  1
  Ti  Ti263  1  0.294087  0.074207  0.499847  1
  Ti  Ti264  1  0.297674  0.254646  0.568300  1
  Ti  Ti265  1  0.596983  0.746408  0.526544  1
  Ti  Ti266  1  0.614204  0.902115  0.584787  1
  Ti  Ti267  1  0.865692  0.736475  0.554651  1
  Ti  Ti268  1  0.917282  0.916410  0.522647  1
  Ti  Ti269  1  0.902672  0.060266  0.531136  1
  Ti  Ti270  1  0.292018  0.763180  0.561202  1
  Ti  Ti271  1  0.403410  0.620480  0.596585  1
  Ti  Ti272  1  0.107262  0.438173  0.602174  1
  Ti  Ti273  1  -0.023873  0.641362  0.619029  1
  Ti  Ti274  1  0.398585  0.106580  0.589873  1
  Ti  Ti275  1  0.438402  0.354838  0.608562  1
  Ti  Ti276  1  0.448072  0.526683  0.575662  1
  Ti  Ti277  1  0.726800  0.310638  0.614887  1
  Ti  Ti278  1  0.730468  0.424127  0.634563  1
  Ti  Ti279  1  0.859817  0.714018  0.604047  1
  Ti  Ti280  1  0.163329  0.932435  0.607810  1
  Ti  Ti281  1  0.069019  0.159926  0.598252  1
  Ti  Ti282  1  0.166868  0.329209  0.589770  1
  Ti  Ti283  1  0.485471  0.822928  0.654445  1
  Ti  Ti284  1  0.519797  1.012706  0.587766  1
  Ti  Ti285  1  0.757898  0.805798  0.585527  1
  Ti  Ti286  1  0.719271  1.014621  0.672092  1
  Ti  Ti287  1  0.912461  0.151255  0.608361  1
  Ti  Ti288  1  0.130735  0.816624  0.585020  1
  Ti  Ti289  1  0.281376  0.666451  0.623515  1
  Ti  Ti290  1  0.838033  0.485097  0.659321  1
  Ti  Ti291  1  0.952389  0.638715  0.571851  1
  Ti  Ti292  1  0.251766  0.102995  0.611287  1
  Ti  Ti293  1  0.182305  0.194351  0.645985  1
  Ti  Ti294  1  0.265776  0.409420  0.613610  1
  Ti  Ti295  1  0.600380  0.259447  0.608391  1
  Ti  Ti296  1  0.440523  0.370701  0.665896  1
  Ti  Ti297  1  0.570817  0.568708  0.605840  1
  Ti  Ti298  1  0.855265  0.995231  0.655117  1
  Ti  Ti299  1  -0.012430  0.109063  0.564185  1
  Ti  Ti300  1  0.040834  0.281383  0.574869  1
  Ti  Ti301  1  0.164370  0.739108  0.652932  1
  Ti  Ti302  1  0.307603  0.952688  0.601150  1
  Ti  Ti303  1  0.611597  0.820788  0.614222  1
  Ti  Ti304  1  0.670123  1.016486  0.575995  1
  Ti  Ti305  1  0.616617  0.136133  0.606937  1
  Ti  Ti306  1  -0.020695  0.773977  0.582729  1
  Ti  Ti307  1  0.362149  0.554693  0.628764  1
  Ti  Ti308  1  0.084875  0.360638  0.636204  1
  Ti  Ti309  1  0.012523  0.543206  0.598640  1
  Ti  Ti310  1  0.354397  1.029267  0.627458  1
  Ti  Ti311  1  0.512391  0.216440  0.577061  1
  Ti  Ti312  1  0.368715  0.450056  0.584325  1
  Ti  Ti313  1  0.739283  0.195105  0.628925  1
  Ti  Ti314  1  0.760318  0.394567  0.579045  1
  Ti  Ti315  1  0.714472  0.535364  0.630173  1
  Ti  Ti316  1  0.077259  0.843690  0.631660  1
  Ti  Ti317  1  0.135567  1.035081  0.579705  1
  Ti  Ti318  1  0.103733  0.255292  0.617542  1
  Ti  Ti319  1  0.455432  0.725890  0.555344  1
  Ti  Ti320  1  0.472774  0.881013  0.593412  1
  Ti  Ti321  1  0.731067  0.726830  0.638013  1
  Ti  Ti322  1  0.750500  0.920503  0.573084  1
  Ti  Ti323  1  0.744840  1.045592  0.617749  1
  Ti  Ti324  1  0.070250  0.727073  0.615909  1
  Ti  Ti325  1  0.337069  0.569801  0.681488  1
  Ti  Ti326  1  -0.013645  0.430710  0.673103  1
  Ti  Ti327  1  0.004546  0.581310  0.689782  1
  Ti  Ti328  1  0.332147  1.030762  0.681934  1
  Ti  Ti329  1  0.231421  0.201539  0.692913  1
  Ti  Ti330  1  0.322818  0.454135  0.646981  1
  Ti  Ti331  1  0.624165  0.234117  0.660634  1
  Ti  Ti332  1  0.576800  0.348409  0.696794  1
  Ti  Ti333  1  0.652734  0.622979  0.647045  1
  Ti  Ti334  1  -0.009902  0.918437  0.669105  1
  Ti  Ti335  1  -0.001204  0.113145  0.709580  1
  Ti  Ti336  1  0.051138  0.258047  0.667059  1
  Ti  Ti337  1  0.264737  0.744515  0.689484  1
  Ti  Ti338  1  0.289642  0.951136  0.652994  1
  Ti  Ti339  1  0.594186  0.735793  0.668713  1
  Ti  Ti340  1  0.698886  0.925387  0.700765  1
  Ti  Ti341  1  0.662016  0.114347  0.653389  1
  Ti  Ti342  1  0.017008  0.776780  0.666381  1
  Ti  Ti343  1  0.099622  0.484856  0.696689  1
  Ti  Ti344  1  0.749577  0.399306  0.680484  1
  Ti  Ti345  1  0.830370  0.616968  0.636266  1
  Ti  Ti346  1  0.049612  0.990277  0.708894  1
  Ti  Ti347  1  -0.021598  0.222669  0.702472  1
  Ti  Ti348  1  0.113728  0.465613  0.647752  1
  Ti  Ti349  1  0.383941  0.194336  0.697519  1
  Ti  Ti350  1  0.393224  0.406025  0.707169  1
  Ti  Ti351  1  0.486390  0.621644  0.643696  1
  Ti  Ti352  1  0.848593  0.915821  0.690132  1
  Ti  Ti353  1  0.847772  0.098658  0.640270  1
  Ti  Ti354  1  0.789698  0.281627  0.663295  1
  Ti  Ti355  1  -0.005318  0.699887  0.704825  1
  Ti  Ti356  1  0.136703  0.922343  0.659981  1
  Ti  Ti357  1  0.431655  0.745699  0.684004  1
  Ti  Ti358  1  0.424090  0.910838  0.630274  1
  Ti  Ti359  1  0.455206  0.087983  0.693032  1
  Ti  Ti360  1  0.713388  0.813271  0.695017  1
  Ti  Ti361  1  0.269461  0.479041  0.688261  1
  Ti  Ti362  1  0.913652  0.335906  0.685693  1
  Ti  Ti363  1  -0.034051  0.538706  0.646460  1
  Ti  Ti364  1  0.226377  0.955265  0.699424  1
  Ti  Ti365  1  0.317798  0.127440  0.660822  1
  Ti  Ti366  1  0.427833  0.294196  0.704367  1
  Ti  Ti367  1  0.566586  0.154960  0.693507  1
  Ti  Ti368  1  0.643036  0.337416  0.655345  1
  Ti  Ti369  1  0.691688  0.517271  0.674219  1
  Ti  Ti370  1  0.876090  0.798984  0.697221  1
  Ti  Ti371  1  -0.037244  1.031150  0.674737  1
  Ti  Ti372  1  0.947399  0.170199  0.660721  1
  Ti  Ti373  1  0.356831  0.662092  0.664612  1
  Ti  Ti374  1  0.306165  0.852364  0.681701  1
  Ti  Ti375  1  0.554135  0.640860  0.686489  1
  Ti  Ti376  1  0.645822  0.824485  0.657149  1
  Ti  Ti377  1  0.608697  1.040548  0.706293  1
  Ti  Ti378  1  0.942772  0.683238  0.660461  1
  Nb  Nb379  1  0.036086  0.836701  0.242431  1
  Nb  Nb380  1  0.655621  0.525330  0.308452  1
  Nb  Nb381  1  0.679858  0.721788  0.235054  1
  Nb  Nb382  1  0.022664  0.337949  0.238177  1
  Nb  Nb383  1  -0.014726  0.429148  0.250462  1
  Nb  Nb384  1  0.945533  0.513697  0.232141  1
  Nb  Nb385  1  0.470392  0.505012  0.254565  1
  Nb  Nb386  1  0.314943  0.568212  0.263598  1
  Nb  Nb387  1  0.307792  0.643555  0.238946  1
  Nb  Nb388  1  0.747903  0.166167  0.228916  1
  Nb  Nb389  1  0.626754  0.221945  0.226930  1
  Nb  Nb390  1  0.593743  0.478344  0.276549  1
  Nb  Nb391  1  -0.012470  0.928910  0.251627  1
  Nb  Nb392  1  -0.016947  1.022848  0.243260  1
  Nb  Nb393  1  0.500663  0.979191  0.260106  1
  Nb  Nb394  1  0.373731  0.996835  0.241426  1
  Nb  Nb395  1  0.266116  0.253866  0.285155  1
  Nb  Nb396  1  0.618109  0.954352  0.284922  1
  Nb  Nb397  1  0.926433  0.696807  0.325590  1
  Nb  Nb398  1  0.438804  0.566741  0.379592  1
  Nb  Nb399  1  0.461200  0.744666  0.320786  1
  Nb  Nb400  1  0.795697  0.217970  0.322336  1
  Nb  Nb401  1  0.845578  0.298036  0.325963  1
  Nb  Nb402  1  0.744505  0.566051  0.335760  1
  Nb  Nb403  1  0.327458  0.313240  0.311574  1
  Nb  Nb404  1  0.181764  0.575782  0.309344  1
  Nb  Nb405  1  0.068554  0.643219  0.319253  1
  Nb  Nb406  1  0.553503  1.018584  0.313943  1
  Nb  Nb407  1  0.448080  0.246593  0.317679  1
  Nb  Nb408  1  0.432789  0.335476  0.337620  1
  Nb  Nb409  1  0.802591  0.760035  0.327235  1
  Nb  Nb410  1  0.930814  1.039489  0.349986  1
  Nb  Nb411  1  0.235389  0.861633  0.344525  1
  Nb  Nb412  1  0.170334  0.117433  0.331270  1
  Nb  Nb413  1  0.220404  0.188686  0.312144  1
  Nb  Nb414  1  0.349295  0.810049  0.326290  1
  Nb  Nb415  1  0.810846  0.649447  0.336089  1
  Nb  Nb416  1  0.256056  0.529402  0.436329  1
  Nb  Nb417  1  0.335205  0.584348  0.407325  1
  Nb  Nb418  1  0.842827  0.126653  0.338045  1
  Nb  Nb419  1  0.618605  0.319150  0.420219  1
  Nb  Nb420  1  0.631421  0.408282  0.408627  1
  Nb  Nb421  1  0.015013  0.358601  0.393723  1
  Nb  Nb422  1  0.039641  0.429702  0.370085  1
  Nb  Nb423  1  0.068154  0.668903  0.432296  1
  Nb  Nb424  1  0.568757  1.007685  0.357054  1
  Nb  Nb425  1  0.304612  0.159467  0.428399  1
  Nb  Nb426  1  0.299027  0.253624  0.421296  1
  Nb  Nb427  1  0.598945  0.863423  0.414614  1
  Nb  Nb428  1  0.618418  0.943985  0.390563  1
  Nb  Nb429  1  0.106311  0.892648  0.363700  1
  Nb  Nb430  1  -0.019788  0.952018  0.367445  1
  Nb  Nb431  1  0.892973  0.166674  0.445253  1
  Nb  Nb432  1  0.437813  0.871399  0.431342  1
  Nb  Nb433  1  0.684882  0.670633  0.439915  1
  Nb  Nb434  1  0.064718  0.425006  0.495161  1
  Nb  Nb435  1  0.208687  0.625846  0.426367  1
  Nb  Nb436  1  0.747470  0.135201  0.446651  1
  Nb  Nb437  1  0.661328  0.216888  0.431094  1
  Nb  Nb438  1  0.516197  0.488475  0.515141  1
  Nb  Nb439  1  -0.046259  0.244077  0.428794  1
  Nb  Nb440  1  0.880537  0.518103  0.477730  1
  Nb  Nb441  1  0.796380  0.593919  0.457400  1
  Nb  Nb442  1  0.332472  0.962640  0.437626  1
  Nb  Nb443  1  0.297829  0.064368  0.436557  1
  Nb  Nb444  1  0.121131  0.338842  0.516869  1
  Nb  Nb445  1  0.596348  0.767176  0.427429  1
  Nb  Nb446  1  0.536363  0.947096  0.529737  1
  Nb  Nb447  1  -0.024938  0.749413  0.432282  1
  Nb  Nb448  1  -0.021371  0.981083  0.480883  1
  Nb  Nb449  1  0.886903  0.058700  0.464615  1
  Nb  Nb450  1  0.190634  0.796116  0.517082  1
  Nb  Nb451  1  0.462665  0.619503  0.510388  1
  Nb  Nb452  1  0.902180  0.453632  0.600241  1
  Nb  Nb453  1  0.126844  0.631020  0.560953  1
  Nb  Nb454  1  0.456376  0.211891  0.522590  1
  Nb  Nb455  1  0.413186  0.310776  0.527988  1
  Nb  Nb456  1  0.459417  0.408845  0.524391  1
  Nb  Nb457  1  0.758951  0.307155  0.534056  1
  Nb  Nb458  1  0.670026  0.397985  0.517401  1
  Nb  Nb459  1  0.758061  0.628502  0.574080  1
  Nb  Nb460  1  0.108476  0.883031  0.504708  1
  Nb  Nb461  1  0.164357  0.142820  0.540140  1
  Nb  Nb462  1  0.137521  0.238161  0.529403  1
  Nb  Nb463  1  0.377331  0.710947  0.508155  1
  Nb  Nb464  1  0.406697  0.974580  0.549851  1
  Nb  Nb465  1  0.765994  0.822538  0.517731  1
  Nb  Nb466  1  0.670967  0.903540  0.518918  1
  Nb  Nb467  1  0.758037  0.124687  0.567380  1
  Nb  Nb468  1  0.082673  0.716295  0.537376  1
  Nb  Nb469  1  0.204330  0.549125  0.580275  1
  Nb  Nb470  1  0.912117  0.368058  0.620640  1
  Nb  Nb471  1  0.831347  0.541116  0.585570  1
  Nb  Nb472  1  0.283271  1.040364  0.553239  1
  Nb  Nb473  1  0.338053  0.243891  0.622110  1
  Nb  Nb474  1  0.272592  0.315875  0.651066  1
  Nb  Nb475  1  0.753854  0.216171  0.559645  1
  Nb  Nb476  1  0.552795  0.426894  0.621352  1
  Nb  Nb477  1  0.513527  0.490815  0.650687  1
  Nb  Nb478  1  0.919941  0.911750  0.610438  1
  Nb  Nb479  1  -0.033456  0.995856  0.602617  1
  Nb  Nb480  1  0.904690  0.274763  0.620587  1
  Nb  Nb481  1  0.383851  0.766173  0.618164  1
  Nb  Nb482  1  0.264623  0.822402  0.627048  1
  Nb  Nb483  1  0.642587  0.684996  0.588628  1
  Nb  Nb484  1  0.628033  0.949374  0.637943  1
  Nb  Nb485  1  0.525725  1.032363  0.640617  1
  Nb  Nb486  1  0.873081  0.815660  0.634147  1
  Nb  Nb487  1  0.170630  0.575895  0.621679  1
  Nb  Nb488  1  0.756157  0.224928  0.709664  1
  Nb  Nb489  1  0.823667  0.572819  0.702169  1
  Nb  Nb490  1  0.089268  1.048110  0.633746  1
  Nb  Nb491  1  0.138605  0.086724  0.666483  1
  Nb  Nb492  1  0.195181  0.341953  0.685551  1
  Nb  Nb493  1  0.454416  0.161294  0.633268  1
  Nb  Nb494  1  0.451686  0.257640  0.645024  1
  Nb  Nb495  1  0.526563  0.501300  0.691892  1
  Nb  Nb496  1  0.780382  0.896810  0.629089  1
  Nb  Nb497  1  0.812513  0.064317  0.717199  1
  Nb  Nb498  1  0.789087  0.139740  0.691528  1
  Nb  Nb499  1  0.149582  0.609906  0.661481  1
  Nb  Nb500  1  0.088087  0.842048  0.706685  1
  Nb  Nb501  1  0.516342  0.721431  0.608071  1
  Nb  Nb502  1  0.479611  0.897578  0.704930  1
  Nb  Nb503  1  0.513737  0.947918  0.671723  1
  Nb  Nb504  1  0.781319  0.661662  0.692183  1
