# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   35.39936462
_cell_length_b   21.13753824
_cell_length_c   42.97622858
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.65093177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti504 Nb168'
_cell_volume   31730.0506728
_cell_formula_units_Z   168
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  0.684752  0.460324  0.369417  1
  Ti  Ti2  1  0.355403  0.463468  0.371542  1
  Ti  Ti3  1  0.514362  0.460684  0.377013  1
  Ti  Ti4  1  0.021069  0.462123  0.371736  1
  Ti  Ti5  1  0.179695  0.462336  0.376580  1
  Ti  Ti6  1  0.520192  0.962576  0.369709  1
  Ti  Ti7  1  0.680588  0.968182  0.373660  1
  Ti  Ti8  1  0.844752  0.464893  0.375889  1
  Ti  Ti9  1  0.188147  0.958448  0.371447  1
  Ti  Ti10  1  0.345956  0.964854  0.374566  1
  Ti  Ti11  1  0.855879  0.963394  0.371347  1
  Ti  Ti12  1  0.014420  0.960958  0.376561  1
  Ti  Ti13  1  0.630369  0.398945  0.366317  1
  Ti  Ti14  1  0.301251  0.402546  0.366706  1
  Ti  Ti15  1  0.462808  0.394077  0.389894  1
  Ti  Ti16  1  -0.033937  0.403284  0.368116  1
  Ti  Ti17  1  0.130765  0.390361  0.386099  1
  Ti  Ti18  1  0.465420  0.903769  0.366384  1
  Ti  Ti19  1  0.634398  0.891999  0.384657  1
  Ti  Ti20  1  0.796295  0.392486  0.393625  1
  Ti  Ti21  1  0.131179  0.902356  0.367770  1
  Ti  Ti22  1  0.298214  0.890965  0.385646  1
  Ti  Ti23  1  0.801101  0.903396  0.367011  1
  Ti  Ti24  1  -0.036687  0.892081  0.386843  1
  Ti  Ti25  1  0.565590  0.349773  0.379481  1
  Ti  Ti26  1  0.233734  0.355130  0.377015  1
  Ti  Ti27  1  0.400176  0.348805  0.399267  1
  Ti  Ti28  1  0.900200  0.356578  0.378180  1
  Ti  Ti29  1  0.066855  0.349195  0.399059  1
  Ti  Ti30  1  0.400616  0.854069  0.376711  1
  Ti  Ti31  1  0.568004  0.852870  0.397819  1
  Ti  Ti32  1  0.731931  0.349603  0.391506  1
  Ti  Ti33  1  0.065980  0.852592  0.379132  1
  Ti  Ti34  1  0.234586  0.849318  0.399722  1
  Ti  Ti35  1  0.735076  0.854536  0.376551  1
  Ti  Ti36  1  0.900865  0.847551  0.399174  1
  Ti  Ti37  1  0.583336  0.199842  0.382407  1
  Ti  Ti38  1  0.248609  0.197785  0.380701  1
  Ti  Ti39  1  0.436071  0.235268  0.377479  1
  Ti  Ti40  1  0.914732  0.195826  0.380869  1
  Ti  Ti41  1  0.104147  0.236511  0.377745  1
  Ti  Ti42  1  0.416398  0.698477  0.381346  1
  Ti  Ti43  1  0.602198  0.737923  0.377650  1
  Ti  Ti44  1  0.771974  0.232431  0.380911  1
  Ti  Ti45  1  0.081977  0.698621  0.381367  1
  Ti  Ti46  1  0.270828  0.736476  0.377597  1
  Ti  Ti47  1  0.749234  0.701391  0.381906  1
  Ti  Ti48  1  0.937477  0.735147  0.376492  1
  Ti  Ti49  1  0.723843  0.171004  0.395757  1
  Ti  Ti50  1  0.389767  0.170415  0.396701  1
  Ti  Ti51  1  0.543401  0.156393  0.424849  1
  Ti  Ti52  1  0.057854  0.171538  0.395610  1
  Ti  Ti53  1  0.210176  0.158147  0.424893  1
  Ti  Ti54  1  0.556594  0.669203  0.394582  1
  Ti  Ti55  1  0.709191  0.660208  0.424877  1
  Ti  Ti56  1  0.877038  0.155847  0.425576  1
  Ti  Ti57  1  0.224060  0.670593  0.394444  1
  Ti  Ti58  1  0.375804  0.658062  0.423497  1
  Ti  Ti59  1  0.890655  0.671770  0.395085  1
  Ti  Ti60  1  0.044660  0.657334  0.425912  1
  Ti  Ti61  1  0.658635  0.114076  0.382677  1
  Ti  Ti62  1  0.323888  0.117065  0.379704  1
  Ti  Ti63  1  0.498875  0.141269  0.375127  1
  Ti  Ti64  1  -0.008570  0.117286  0.380305  1
  Ti  Ti65  1  0.166934  0.142258  0.375818  1
  Ti  Ti66  1  0.490578  0.616749  0.380265  1
  Ti  Ti67  1  0.663922  0.644817  0.375171  1
  Ti  Ti68  1  0.834588  0.142067  0.375209  1
  Ti  Ti69  1  0.157077  0.618177  0.379197  1
  Ti  Ti70  1  0.331770  0.640502  0.374833  1
  Ti  Ti71  1  0.824956  0.614900  0.383466  1
  Ti  Ti72  1  0.000147  0.641646  0.376033  1
  Ti  Ti73  1  0.674177  0.423379  0.422718  1
  Ti  Ti74  1  0.341487  0.423697  0.423873  1
  Ti  Ti75  1  0.528972  0.401072  0.430360  1
  Ti  Ti76  1  0.007957  0.424151  0.424410  1
  Ti  Ti77  1  0.196531  0.401354  0.428445  1
  Ti  Ti78  1  0.507807  0.924308  0.422841  1
  Ti  Ti79  1  0.699886  0.901359  0.424257  1
  Ti  Ti80  1  0.864314  0.401252  0.427313  1
  Ti  Ti81  1  0.173780  0.922269  0.423955  1
  Ti  Ti82  1  0.365124  0.901240  0.425332  1
  Ti  Ti83  1  0.842789  0.923867  0.423412  1
  Ti  Ti84  1  0.027683  0.901612  0.430109  1
  Ti  Ti85  1  0.602844  0.385986  0.424493  1
  Ti  Ti86  1  0.270983  0.388302  0.423552  1
  Ti  Ti87  1  0.405583  0.361505  0.456633  1
  Ti  Ti88  1  0.939196  0.387765  0.426597  1
  Ti  Ti89  1  0.069288  0.358959  0.457377  1
  Ti  Ti90  1  0.438950  0.887723  0.424547  1
  Ti  Ti91  1  0.568733  0.861259  0.456020  1
  Ti  Ti92  1  0.740701  0.367944  0.448514  1
  Ti  Ti93  1  0.102998  0.886855  0.425648  1
  Ti  Ti94  1  0.236196  0.860641  0.457347  1
  Ti  Ti95  1  0.773463  0.887359  0.425127  1
  Ti  Ti96  1  0.904785  0.860243  0.456962  1
  Ti  Ti97  1  0.573512  0.272308  0.435646  1
  Ti  Ti98  1  0.239443  0.276299  0.431253  1
  Ti  Ti99  1  0.401666  0.241616  0.450979  1
  Ti  Ti100  1  0.906173  0.274239  0.431677  1
  Ti  Ti101  1  0.068479  0.239046  0.450099  1
  Ti  Ti102  1  0.406058  0.775009  0.432525  1
  Ti  Ti103  1  0.567785  0.741521  0.452452  1
  Ti  Ti104  1  0.735314  0.251906  0.450757  1
  Ti  Ti105  1  0.072754  0.774657  0.433644  1
  Ti  Ti106  1  0.235173  0.740711  0.451435  1
  Ti  Ti107  1  0.738942  0.774906  0.433494  1
  Ti  Ti108  1  0.900687  0.740429  0.451959  1
  Ti  Ti109  1  0.617465  0.142610  0.432784  1
  Ti  Ti110  1  0.285929  0.144420  0.431217  1
  Ti  Ti111  1  0.450203  0.157752  0.427251  1
  Ti  Ti112  1  -0.048075  0.144553  0.431589  1
  Ti  Ti113  1  0.118205  0.156518  0.427241  1
  Ti  Ti114  1  0.451986  0.644492  0.432548  1
  Ti  Ti115  1  0.614219  0.661046  0.427539  1
  Ti  Ti116  1  0.779106  0.156716  0.431967  1
  Ti  Ti117  1  0.119097  0.645192  0.431910  1
  Ti  Ti118  1  0.282794  0.658828  0.427289  1
  Ti  Ti119  1  0.784656  0.643717  0.432707  1
  Ti  Ti120  1  -0.051655  0.658572  0.427454  1
  Ti  Ti121  1  0.691535  0.129415  0.444836  1
  Ti  Ti122  1  0.362108  0.133499  0.450101  1
  Ti  Ti123  1  0.505179  0.112074  0.470590  1
  Ti  Ti124  1  0.028859  0.133723  0.448173  1
  Ti  Ti125  1  0.171544  0.111296  0.470468  1
  Ti  Ti126  1  0.529395  0.633687  0.448295  1
  Ti  Ti127  1  0.670034  0.614319  0.470411  1
  Ti  Ti128  1  0.837218  0.110260  0.471522  1
  Ti  Ti129  1  0.197047  0.634415  0.448532  1
  Ti  Ti130  1  0.337862  0.613097  0.470365  1
  Ti  Ti131  1  0.860388  0.632448  0.447374  1
  Ti  Ti132  1  0.004058  0.612427  0.471057  1
  Ti  Ti133  1  0.665411  0.030104  0.425720  1
  Ti  Ti134  1  0.332377  0.038509  0.423976  1
  Ti  Ti135  1  0.499228  0.060929  0.417219  1
  Ti  Ti136  1  -0.000829  0.038197  0.424028  1
  Ti  Ti137  1  0.166344  0.058979  0.417147  1
  Ti  Ti138  1  0.499397  0.538974  0.424273  1
  Ti  Ti139  1  0.663818  0.566092  0.417806  1
  Ti  Ti140  1  0.831499  0.066647  0.417274  1
  Ti  Ti141  1  0.165648  0.541758  0.423422  1
  Ti  Ti142  1  0.331726  0.561487  0.417437  1
  Ti  Ti143  1  0.831078  0.531169  0.426752  1
  Ti  Ti144  1  -0.001503  0.563479  0.417957  1
  Ti  Ti145  1  0.669219  0.378515  0.479449  1
  Ti  Ti146  1  0.331233  0.379780  0.478342  1
  Ti  Ti147  1  0.484944  0.383975  0.501525  1
  Ti  Ti148  1  -0.004119  0.380026  0.478906  1
  Ti  Ti149  1  0.152789  0.386417  0.500872  1
  Ti  Ti150  1  0.495857  0.880798  0.477796  1
  Ti  Ti151  1  0.647511  0.894832  0.508968  1
  Ti  Ti152  1  0.814561  0.389597  0.511431  1
  Ti  Ti153  1  0.162544  0.879293  0.479164  1
  Ti  Ti154  1  0.316739  0.891450  0.505050  1
  Ti  Ti155  1  0.829981  0.879189  0.478029  1
  Ti  Ti156  1  -0.012202  0.881006  0.500829  1
  Ti  Ti157  1  0.589152  0.356783  0.478188  1
  Ti  Ti158  1  0.252666  0.359641  0.476230  1
  Ti  Ti159  1  0.390047  0.323840  0.508036  1
  Ti  Ti160  1  0.913963  0.353864  0.476137  1
  Ti  Ti161  1  0.057222  0.325181  0.509218  1
  Ti  Ti162  1  0.416222  0.857386  0.475595  1
  Ti  Ti163  1  0.555374  0.825241  0.508308  1
  Ti  Ti164  1  0.735214  0.337240  0.503546  1
  Ti  Ti165  1  0.082538  0.857428  0.477856  1
  Ti  Ti166  1  0.223376  0.823542  0.508677  1
  Ti  Ti167  1  0.749176  0.858399  0.475889  1
  Ti  Ti168  1  0.889826  0.822942  0.507950  1
  Ti  Ti169  1  0.551347  0.291147  0.496251  1
  Ti  Ti170  1  0.217872  0.290814  0.494002  1
  Ti  Ti171  1  0.385130  0.205175  0.510944  1
  Ti  Ti172  1  0.882189  0.293012  0.503008  1
  Ti  Ti173  1  0.052175  0.207218  0.510795  1
  Ti  Ti174  1  0.382786  0.793650  0.499171  1
  Ti  Ti175  1  0.551599  0.705492  0.512040  1
  Ti  Ti176  1  0.717509  0.240304  0.516799  1
  Ti  Ti177  1  0.051515  0.782660  0.496574  1
  Ti  Ti178  1  0.219110  0.705046  0.511214  1
  Ti  Ti179  1  0.714963  0.795700  0.499399  1
  Ti  Ti180  1  0.884453  0.704240  0.511889  1
  Ti  Ti181  1  0.573406  0.163013  0.477315  1
  Ti  Ti182  1  0.240509  0.164662  0.475619  1
  Ti  Ti183  1  0.427076  0.128400  0.480382  1
  Ti  Ti184  1  0.906555  0.168985  0.476393  1
  Ti  Ti185  1  0.092913  0.128587  0.480484  1
  Ti  Ti186  1  0.405164  0.669415  0.475594  1
  Ti  Ti187  1  0.592569  0.629051  0.481201  1
  Ti  Ti188  1  0.747633  0.143233  0.482919  1
  Ti  Ti189  1  0.074536  0.657927  0.477582  1
  Ti  Ti190  1  0.260825  0.627874  0.481117  1
  Ti  Ti191  1  0.738199  0.668615  0.476377  1
  Ti  Ti192  1  0.924646  0.627959  0.480288  1
  Ti  Ti193  1  0.648375  0.072967  0.481980  1
  Ti  Ti194  1  0.315941  0.078792  0.481467  1
  Ti  Ti195  1  0.479888  0.070765  0.519361  1
  Ti  Ti196  1  -0.017101  0.085228  0.481916  1
  Ti  Ti197  1  0.146716  0.068944  0.519641  1
  Ti  Ti198  1  0.484383  0.583250  0.482781  1
  Ti  Ti199  1  0.647628  0.570931  0.518961  1
  Ti  Ti200  1  0.807070  0.069538  0.516573  1
  Ti  Ti201  1  0.150968  0.583305  0.482171  1
  Ti  Ti202  1  0.314292  0.569658  0.519990  1
  Ti  Ti203  1  0.815683  0.577049  0.481601  1
  Ti  Ti204  1  -0.021741  0.569891  0.519361  1
  Ti  Ti205  1  0.660996  0.936984  0.464914  1
  Ti  Ti206  1  0.326786  0.947064  0.463674  1
  Ti  Ti207  1  0.489459  0.999467  0.467455  1
  Ti  Ti208  1  -0.007927  0.960769  0.469075  1
  Ti  Ti209  1  0.156006  0.998192  0.468470  1
  Ti  Ti210  1  0.491765  0.458535  0.468005  1
  Ti  Ti211  1  0.656865  0.496626  0.467302  1
  Ti  Ti212  1  0.823123  0.997394  0.466850  1
  Ti  Ti213  1  0.159157  0.459919  0.466198  1
  Ti  Ti214  1  0.322504  0.499130  0.468542  1
  Ti  Ti215  1  0.823156  0.437403  0.466958  1
  Ti  Ti216  1  -0.011930  0.500493  0.468043  1
  Ti  Ti217  1  0.637881  0.344010  0.535154  1
  Ti  Ti218  1  0.304371  0.343716  0.535895  1
  Ti  Ti219  1  0.462940  0.365138  0.547950  1
  Ti  Ti220  1  -0.026870  0.342699  0.537473  1
  Ti  Ti221  1  0.126689  0.363417  0.544297  1
  Ti  Ti222  1  0.472071  0.844528  0.535685  1
  Ti  Ti223  1  0.630329  0.860237  0.553797  1
  Ti  Ti224  1  0.796064  0.347143  0.555636  1
  Ti  Ti225  1  0.138170  0.843127  0.537316  1
  Ti  Ti226  1  0.296795  0.858518  0.549387  1
  Ti  Ti227  1  0.802165  0.843982  0.535284  1
  Ti  Ti228  1  -0.037747  0.863604  0.545859  1
  Ti  Ti229  1  0.545260  0.272924  0.547246  1
  Ti  Ti230  1  0.211146  0.275215  0.545124  1
  Ti  Ti231  1  0.369651  0.288193  0.560539  1
  Ti  Ti232  1  0.879326  0.265396  0.553428  1
  Ti  Ti233  1  0.039116  0.288022  0.561463  1
  Ti  Ti234  1  0.378445  0.770296  0.550164  1
  Ti  Ti235  1  0.535724  0.787424  0.561500  1
  Ti  Ti236  1  0.701978  0.293390  0.565034  1
  Ti  Ti237  1  0.044067  0.776396  0.548370  1
  Ti  Ti238  1  0.204608  0.787710  0.561287  1
  Ti  Ti239  1  0.713133  0.773480  0.550606  1
  Ti  Ti240  1  0.867662  0.788521  0.560002  1
  Ti  Ti241  1  0.547797  0.138648  0.523935  1
  Ti  Ti242  1  0.216549  0.135694  0.521517  1
  Ti  Ti243  1  0.366970  0.182633  0.574975  1
  Ti  Ti244  1  0.885524  0.130663  0.521655  1
  Ti  Ti245  1  0.033412  0.183129  0.575130  1
  Ti  Ti246  1  0.383643  0.633955  0.521349  1
  Ti  Ti247  1  0.533505  0.679470  0.574962  1
  Ti  Ti248  1  0.699027  0.185687  0.576815  1
  Ti  Ti249  1  0.047621  0.638166  0.524042  1
  Ti  Ti250  1  0.200353  0.681977  0.574963  1
  Ti  Ti251  1  0.713664  0.641546  0.523263  1
  Ti  Ti252  1  0.866411  0.682585  0.575625  1
  Ti  Ti253  1  0.535294  0.095645  0.570793  1
  Ti  Ti254  1  0.202099  0.095873  0.568519  1
  Ti  Ti255  1  0.387846  0.099165  0.531254  1
  Ti  Ti256  1  0.869164  0.095638  0.570014  1
  Ti  Ti257  1  0.053854  0.100049  0.530914  1
  Ti  Ti258  1  0.369506  0.596674  0.569713  1
  Ti  Ti259  1  0.554230  0.597793  0.531238  1
  Ti  Ti260  1  0.720775  0.109411  0.531221  1
  Ti  Ti261  1  0.034775  0.597086  0.571380  1
  Ti  Ti262  1  0.220858  0.598786  0.531230  1
  Ti  Ti263  1  0.702630  0.595482  0.569986  1
  Ti  Ti264  1  0.888117  0.597760  0.531757  1
  Ti  Ti265  1  0.638931  0.035397  0.530992  1
  Ti  Ti266  1  0.305480  0.034567  0.527896  1
  Ti  Ti267  1  0.453665  0.033749  0.565686  1
  Ti  Ti268  1  -0.028009  0.035755  0.527271  1
  Ti  Ti269  1  0.119886  0.032291  0.566440  1
  Ti  Ti270  1  0.471784  0.533441  0.527630  1
  Ti  Ti271  1  0.620253  0.534222  0.565285  1
  Ti  Ti272  1  0.791590  0.031324  0.567007  1
  Ti  Ti273  1  0.138063  0.534754  0.527405  1
  Ti  Ti274  1  0.286225  0.532733  0.565832  1
  Ti  Ti275  1  0.807550  0.537205  0.529460  1
  Ti  Ti276  1  -0.046366  0.532859  0.566025  1
  Ti  Ti277  1  0.623021  0.995010  0.577395  1
  Ti  Ti278  1  0.291972  0.994549  0.575554  1
  Ti  Ti279  1  0.474892  0.950558  0.521836  1
  Ti  Ti280  1  -0.042422  0.996847  0.574993  1
  Ti  Ti281  1  0.141028  0.948973  0.522752  1
  Ti  Ti282  1  0.457505  0.496880  0.576051  1
  Ti  Ti283  1  0.641480  0.450650  0.522057  1
  Ti  Ti284  1  0.808797  0.948228  0.521461  1
  Ti  Ti285  1  0.124137  0.497337  0.576193  1
  Ti  Ti286  1  0.307675  0.449417  0.522109  1
  Ti  Ti287  1  0.793290  0.491272  0.574381  1
  Ti  Ti288  1  -0.026094  0.448825  0.521645  1
  Ti  Ti289  1  0.620293  0.308545  0.588353  1
  Ti  Ti290  1  0.283562  0.307824  0.588471  1
  Ti  Ti291  1  0.422272  0.275318  0.620243  1
  Ti  Ti292  1  -0.049083  0.307933  0.589424  1
  Ti  Ti293  1  0.095805  0.276485  0.622500  1
  Ti  Ti294  1  0.451184  0.808755  0.587990  1
  Ti  Ti295  1  0.586182  0.771102  0.622204  1
  Ti  Ti296  1  0.753498  0.273026  0.620117  1
  Ti  Ti297  1  0.116722  0.807965  0.589271  1
  Ti  Ti298  1  0.255617  0.774395  0.620001  1
  Ti  Ti299  1  0.783871  0.806733  0.587999  1
  Ti  Ti300  1  0.926495  0.776140  0.620925  1
  Ti  Ti301  1  0.524321  0.242453  0.592510  1
  Ti  Ti302  1  0.193410  0.238530  0.589306  1
  Ti  Ti303  1  0.344008  0.252720  0.618295  1
  Ti  Ti304  1  0.854074  0.248336  0.598585  1
  Ti  Ti305  1  0.011141  0.252190  0.618759  1
  Ti  Ti306  1  0.356782  0.743001  0.595216  1
  Ti  Ti307  1  0.509120  0.751791  0.618367  1
  Ti  Ti308  1  0.675160  0.252292  0.622304  1
  Ti  Ti309  1  0.024509  0.740607  0.592271  1
  Ti  Ti310  1  0.177244  0.752546  0.618346  1
  Ti  Ti311  1  0.690390  0.741252  0.593909  1
  Ti  Ti312  1  0.844547  0.752734  0.618595  1
  Ti  Ti313  1  0.516730  0.185816  0.634179  1
  Ti  Ti314  1  0.181036  0.191613  0.632544  1
  Ti  Ti315  1  0.352362  0.134625  0.629104  1
  Ti  Ti316  1  0.848925  0.170401  0.631028  1
  Ti  Ti317  1  0.018752  0.132698  0.629006  1
  Ti  Ti318  1  0.348664  0.680689  0.634733  1
  Ti  Ti319  1  0.519115  0.632219  0.628707  1
  Ti  Ti320  1  0.685265  0.132211  0.629538  1
  Ti  Ti321  1  0.015012  0.685199  0.633866  1
  Ti  Ti322  1  0.185231  0.633180  0.628793  1
  Ti  Ti323  1  0.681270  0.679565  0.633743  1
  Ti  Ti324  1  0.852041  0.633968  0.629639  1
  Ti  Ti325  1  0.523223  0.051863  0.617395  1
  Ti  Ti326  1  0.192445  0.055427  0.615309  1
  Ti  Ti327  1  0.361211  0.062713  0.577942  1
  Ti  Ti328  1  0.857545  0.046923  0.615533  1
  Ti  Ti329  1  0.027944  0.062813  0.577640  1
  Ti  Ti330  1  0.357549  0.551580  0.615648  1
  Ti  Ti331  1  0.525912  0.560760  0.577250  1
  Ti  Ti332  1  0.695219  0.064569  0.576908  1
  Ti  Ti333  1  0.024234  0.552285  0.617137  1
  Ti  Ti334  1  0.193567  0.562059  0.577540  1
  Ti  Ti335  1  0.689469  0.551374  0.616205  1
  Ti  Ti336  1  0.861905  0.562174  0.578320  1
  Ti  Ti337  1  0.601729  0.961250  0.623205  1
  Ti  Ti338  1  0.267729  0.966487  0.621551  1
  Ti  Ti339  1  0.415381  1.004103  0.616303  1
  Ti  Ti340  1  0.934599  0.964459  0.621048  1
  Ti  Ti341  1  0.080415  1.004261  0.617021  1
  Ti  Ti342  1  0.434964  0.463852  0.621664  1
  Ti  Ti343  1  0.580236  0.504755  0.615186  1
  Ti  Ti344  1  0.748448  1.004582  0.615652  1
  Ti  Ti345  1  0.102425  0.460970  0.622104  1
  Ti  Ti346  1  0.246924  0.504097  0.616100  1
  Ti  Ti347  1  0.766361  0.472373  0.620447  1
  Ti  Ti348  1  0.915675  0.503411  0.616761  1
  Ti  Ti349  1  0.624397  0.833339  0.604080  1
  Ti  Ti350  1  0.291173  0.840511  0.600545  1
  Ti  Ti351  1  0.456450  0.927279  0.585902  1
  Ti  Ti352  1  -0.040928  0.840921  0.597100  1
  Ti  Ti353  1  0.121417  0.925929  0.586703  1
  Ti  Ti354  1  0.458267  0.338188  0.598644  1
  Ti  Ti355  1  0.622555  0.427569  0.585966  1
  Ti  Ti356  1  0.789500  0.924501  0.585377  1
  Ti  Ti357  1  0.126012  0.338118  0.594698  1
  Ti  Ti358  1  0.288079  0.426153  0.585546  1
  Ti  Ti359  1  0.788974  0.345094  0.607305  1
  Ti  Ti360  1  -0.043455  0.426414  0.586061  1
  Ti  Ti361  1  0.599424  0.267373  0.639251  1
  Ti  Ti362  1  0.271352  0.271662  0.640608  1
  Ti  Ti363  1  0.401581  0.245695  0.672558  1
  Ti  Ti364  1  0.936409  0.270677  0.640535  1
  Ti  Ti365  1  0.067836  0.243656  0.671008  1
  Ti  Ti366  1  0.434840  0.769250  0.638991  1
  Ti  Ti367  1  0.568934  0.744337  0.675105  1
  Ti  Ti368  1  0.734558  0.243577  0.673287  1
  Ti  Ti369  1  0.103868  0.771398  0.640779  1
  Ti  Ti370  1  0.235064  0.745458  0.672376  1
  Ti  Ti371  1  0.771190  0.771109  0.639700  1
  Ti  Ti372  1  0.901762  0.744769  0.671187  1
  Ti  Ti373  1  0.474462  0.234436  0.669422  1
  Ti  Ti374  1  0.142575  0.228990  0.673151  1
  Ti  Ti375  1  0.333210  0.207990  0.673543  1
  Ti  Ti376  1  0.811545  0.229950  0.668401  1
  Ti  Ti377  1  -0.001467  0.208613  0.673082  1
  Ti  Ti378  1  0.308307  0.733867  0.669973  1
  Ti  Ti379  1  0.499326  0.707343  0.673027  1
  Ti  Ti380  1  0.664427  0.204906  0.675325  1
  Ti  Ti381  1  -0.024353  0.731489  0.671545  1
  Ti  Ti382  1  0.166105  0.708713  0.673134  1
  Ti  Ti383  1  0.642603  0.732779  0.670251  1
  Ti  Ti384  1  0.832759  0.708228  0.673373  1
  Ti  Ti385  1  0.508646  0.096470  0.674126  1
  Ti  Ti386  1  0.175469  0.097083  0.671362  1
  Ti  Ti387  1  0.343980  0.068499  0.678863  1
  Ti  Ti388  1  0.841600  0.089626  0.674567  1
  Ti  Ti389  1  0.008398  0.072617  0.680167  1
  Ti  Ti390  1  0.341642  0.592158  0.674414  1
  Ti  Ti391  1  0.511520  0.565873  0.678748  1
  Ti  Ti392  1  0.677453  0.065671  0.679434  1
  Ti  Ti393  1  0.008564  0.595322  0.674136  1
  Ti  Ti394  1  0.176069  0.571382  0.680065  1
  Ti  Ti395  1  0.675178  0.590158  0.673566  1
  Ti  Ti396  1  0.841987  0.567724  0.679298  1
  Ti  Ti397  1  0.477564  0.997464  0.650706  1
  Ti  Ti398  1  0.146090  1.000219  0.646844  1
  Ti  Ti399  1  0.337262  0.019709  0.626862  1
  Ti  Ti400  1  0.810888  0.997619  0.648051  1
  Ti  Ti401  1  0.002672  0.019807  0.626481  1
  Ti  Ti402  1  0.311416  0.498531  0.648055  1
  Ti  Ti403  1  0.503634  0.517702  0.627308  1
  Ti  Ti404  1  0.670275  0.018964  0.626225  1
  Ti  Ti405  1  -0.020596  0.497666  0.648969  1
  Ti  Ti406  1  0.169954  0.519039  0.627038  1
  Ti  Ti407  1  0.640924  0.497401  0.650185  1
  Ti  Ti408  1  0.836420  0.520032  0.626370  1
  Ti  Ti409  1  0.554766  0.987970  0.666266  1
  Ti  Ti410  1  0.221523  0.988483  0.665409  1
  Ti  Ti411  1  0.395123  0.972701  0.669882  1
  Ti  Ti412  1  0.888852  0.986635  0.665686  1
  Ti  Ti413  1  0.056082  0.975237  0.670028  1
  Ti  Ti414  1  0.388052  0.487183  0.665324  1
  Ti  Ti415  1  0.564012  0.471491  0.669780  1
  Ti  Ti416  1  0.726810  0.972023  0.669343  1
  Ti  Ti417  1  0.055937  0.487855  0.665772  1
  Ti  Ti418  1  0.224989  0.473906  0.669872  1
  Ti  Ti419  1  0.721702  0.488967  0.665706  1
  Ti  Ti420  1  0.892449  0.473535  0.669786  1
  Ti  Ti421  1  0.601315  0.856276  0.666024  1
  Ti  Ti422  1  0.267387  0.857819  0.663922  1
  Ti  Ti423  1  0.439691  0.887817  0.645539  1
  Ti  Ti424  1  0.935258  0.857771  0.664020  1
  Ti  Ti425  1  0.105366  0.893084  0.646708  1
  Ti  Ti426  1  0.433667  0.358837  0.662819  1
  Ti  Ti427  1  0.606569  0.384786  0.644413  1
  Ti  Ti428  1  0.773487  0.889921  0.644881  1
  Ti  Ti429  1  0.102018  0.356939  0.667080  1
  Ti  Ti430  1  0.272008  0.392270  0.645288  1
  Ti  Ti431  1  0.768265  0.350583  0.668458  1
  Ti  Ti432  1  0.940501  0.390175  0.646080  1
  Ti  Ti433  1  0.547240  0.238200  0.699354  1
  Ti  Ti434  1  0.205795  0.239529  0.712338  1
  Ti  Ti435  1  0.375416  0.228916  0.730685  1
  Ti  Ti436  1  0.878554  0.239079  0.706890  1
  Ti  Ti437  1  0.040500  0.228290  0.729207  1
  Ti  Ti438  1  0.377988  0.740045  0.706536  1
  Ti  Ti439  1  0.538006  0.731322  0.731295  1
  Ti  Ti440  1  0.703253  0.233376  0.730215  1
  Ti  Ti441  1  0.043571  0.739802  0.710304  1
  Ti  Ti442  1  0.207804  0.729876  0.730292  1
  Ti  Ti443  1  0.709015  0.741972  0.711281  1
  Ti  Ti444  1  0.875071  0.728335  0.729477  1
  Ti  Ti445  1  0.495608  0.175574  0.721349  1
  Ti  Ti446  1  0.161874  0.160007  0.723665  1
  Ti  Ti447  1  0.321568  0.167265  0.725978  1
  Ti  Ti448  1  0.828335  0.171450  0.720930  1
  Ti  Ti449  1  -0.015058  0.171165  0.726169  1
  Ti  Ti450  1  0.327736  0.672463  0.721445  1
  Ti  Ti451  1  0.487240  0.664197  0.725103  1
  Ti  Ti452  1  0.655243  0.159785  0.728124  1
  Ti  Ti453  1  -0.005423  0.669330  0.723086  1
  Ti  Ti454  1  0.153077  0.670334  0.726024  1
  Ti  Ti455  1  0.661921  0.669344  0.721034  1
  Ti  Ti456  1  0.820353  0.669195  0.725886  1
  Ti  Ti457  1  0.517322  1.014253  0.717451  1
  Ti  Ti458  1  0.183127  0.018026  0.716118  1
  Ti  Ti459  1  0.343521  0.992343  0.721731  1
  Ti  Ti460  1  0.851044  1.013148  0.718661  1
  Ti  Ti461  1  0.007867  0.990049  0.721935  1
  Ti  Ti462  1  0.350804  0.514040  0.717920  1
  Ti  Ti463  1  0.510729  0.495069  0.722833  1
  Ti  Ti464  1  0.676889  0.991019  0.722833  1
  Ti  Ti465  1  0.017253  0.514854  0.717220  1
  Ti  Ti466  1  0.176478  0.490762  0.722149  1
  Ti  Ti467  1  0.684398  0.513767  0.718281  1
  Ti  Ti468  1  0.840828  0.490081  0.721225  1
  Ti  Ti469  1  0.451102  0.960339  0.705673  1
  Ti  Ti470  1  0.117669  0.963915  0.700028  1
  Ti  Ti471  1  0.297154  0.975542  0.673097  1
  Ti  Ti472  1  0.784380  0.961939  0.702317  1
  Ti  Ti473  1  -0.035265  0.974694  0.672483  1
  Ti  Ti474  1  0.284043  0.463354  0.702079  1
  Ti  Ti475  1  0.463168  0.476490  0.674956  1
  Ti  Ti476  1  0.631929  0.971786  0.674165  1
  Ti  Ti477  1  -0.048948  0.460534  0.701936  1
  Ti  Ti478  1  0.131928  0.474796  0.673497  1
  Ti  Ti479  1  0.618802  0.460551  0.708151  1
  Ti  Ti480  1  0.795420  0.472738  0.671330  1
  Ti  Ti481  1  0.591737  0.931601  0.716788  1
  Ti  Ti482  1  0.258208  0.932670  0.715781  1
  Ti  Ti483  1  0.403561  0.894744  0.719645  1
  Ti  Ti484  1  0.925965  0.932646  0.716107  1
  Ti  Ti485  1  0.071585  0.897267  0.719136  1
  Ti  Ti486  1  0.423860  0.429990  0.716093  1
  Ti  Ti487  1  0.569538  0.397042  0.719782  1
  Ti  Ti488  1  0.737435  0.896063  0.719513  1
  Ti  Ti489  1  0.092441  0.435698  0.716962  1
  Ti  Ti490  1  0.238024  0.394977  0.718752  1
  Ti  Ti491  1  0.758424  0.435183  0.716823  1
  Ti  Ti492  1  0.904191  0.397070  0.720415  1
  Ti  Ti493  1  0.606719  0.778765  0.721182  1
  Ti  Ti494  1  0.273060  0.780366  0.719953  1
  Ti  Ti495  1  0.441082  0.783608  0.696456  1
  Ti  Ti496  1  0.939941  0.778787  0.719568  1
  Ti  Ti497  1  0.107135  0.782242  0.698535  1
  Ti  Ti498  1  0.439936  0.282065  0.719244  1
  Ti  Ti499  1  0.608977  0.288310  0.695878  1
  Ti  Ti500  1  0.773526  0.782590  0.697846  1
  Ti  Ti501  1  0.106899  0.273952  0.720646  1
  Ti  Ti502  1  0.272224  0.278468  0.698929  1
  Ti  Ti503  1  0.772669  0.274492  0.720758  1
  Ti  Ti504  1  0.940992  0.284875  0.698169  1
  Nb  Nb505  1  0.584689  0.023413  0.401411  1
  Nb  Nb506  1  0.251629  0.021775  0.406182  1
  Nb  Nb507  1  0.422431  0.042398  0.373027  1
  Nb  Nb508  1  0.918980  0.022517  0.406471  1
  Nb  Nb509  1  0.090215  0.042089  0.373717  1
  Nb  Nb510  1  0.418489  0.523392  0.407623  1
  Nb  Nb511  1  0.589565  0.540477  0.373680  1
  Nb  Nb512  1  0.757914  0.041393  0.372971  1
  Nb  Nb513  1  0.085087  0.522089  0.406096  1
  Nb  Nb514  1  0.256015  0.540778  0.372867  1
  Nb  Nb515  1  0.748706  0.529991  0.395505  1
  Nb  Nb516  1  0.923218  0.541286  0.374299  1
  Nb  Nb517  1  0.662322  0.273129  0.394525  1
  Nb  Nb518  1  0.329170  0.273790  0.393385  1
  Nb  Nb519  1  0.494230  0.284097  0.426505  1
  Nb  Nb520  1  -0.004526  0.273192  0.392180  1
  Nb  Nb521  1  0.159073  0.286555  0.428610  1
  Nb  Nb522  1  0.496789  0.774267  0.390904  1
  Nb  Nb523  1  0.658769  0.786594  0.427330  1
  Nb  Nb524  1  0.826652  0.281885  0.428897  1
  Nb  Nb525  1  0.163363  0.773549  0.392123  1
  Nb  Nb526  1  0.326084  0.786046  0.428230  1
  Nb  Nb527  1  0.829711  0.774236  0.392549  1
  Nb  Nb528  1  -0.006756  0.784424  0.426696  1
  Nb  Nb529  1  0.580833  0.999096  0.452105  1
  Nb  Nb530  1  0.246030  0.998547  0.456731  1
  Nb  Nb531  1  0.418792  0.023952  0.423861  1
  Nb  Nb532  1  0.912778  0.998521  0.456801  1
  Nb  Nb533  1  0.085550  0.023150  0.424197  1
  Nb  Nb534  1  0.411864  0.500695  0.458133  1
  Nb  Nb535  1  0.586273  0.522112  0.424682  1
  Nb  Nb536  1  0.753363  0.022834  0.423958  1
  Nb  Nb537  1  0.079356  0.496592  0.456284  1
  Nb  Nb538  1  0.252632  0.523844  0.423880  1
  Nb  Nb539  1  0.747173  0.507439  0.446043  1
  Nb  Nb540  1  0.917835  0.522640  0.425079  1
  Nb  Nb541  1  0.656694  0.264174  0.446326  1
  Nb  Nb542  1  0.322102  0.264031  0.445056  1
  Nb  Nb543  1  0.479328  0.254436  0.474396  1
  Nb  Nb544  1  -0.011118  0.265123  0.444107  1
  Nb  Nb545  1  0.145093  0.253661  0.476201  1
  Nb  Nb546  1  0.489564  0.764822  0.442453  1
  Nb  Nb547  1  0.645373  0.758774  0.475685  1
  Nb  Nb548  1  0.814745  0.251875  0.477135  1
  Nb  Nb549  1  0.155940  0.764192  0.443752  1
  Nb  Nb550  1  0.312419  0.755858  0.476162  1
  Nb  Nb551  1  0.822020  0.764259  0.444297  1
  Nb  Nb552  1  -0.021059  0.753258  0.474404  1
  Nb  Nb553  1  0.564840  0.988775  0.503832  1
  Nb  Nb554  1  0.230368  0.983175  0.508560  1
  Nb  Nb555  1  0.406168  1.002942  0.476216  1
  Nb  Nb556  1  0.897504  0.983081  0.508475  1
  Nb  Nb557  1  0.073156  1.003295  0.476687  1
  Nb  Nb558  1  0.396849  0.482654  0.509392  1
  Nb  Nb559  1  0.573587  0.501907  0.476949  1
  Nb  Nb560  1  0.739185  1.004242  0.476178  1
  Nb  Nb561  1  0.063074  0.486177  0.508141  1
  Nb  Nb562  1  0.239943  0.503006  0.476357  1
  Nb  Nb563  1  0.734925  0.496807  0.498268  1
  Nb  Nb564  1  0.904199  0.501804  0.477314  1
  Nb  Nb565  1  0.645981  0.222736  0.496438  1
  Nb  Nb566  1  0.309013  0.229734  0.496338  1
  Nb  Nb567  1  0.465060  0.222373  0.526076  1
  Nb  Nb568  1  -0.023845  0.232206  0.495443  1
  Nb  Nb569  1  0.132272  0.217736  0.527437  1
  Nb  Nb570  1  0.476309  0.732288  0.493861  1
  Nb  Nb571  1  0.631361  0.724838  0.526775  1
  Nb  Nb572  1  0.801827  0.214981  0.528417  1
  Nb  Nb573  1  0.143259  0.731234  0.495165  1
  Nb  Nb574  1  0.299376  0.719766  0.527370  1
  Nb  Nb575  1  0.808803  0.730125  0.495288  1
  Nb  Nb576  1  -0.034894  0.719865  0.526218  1
  Nb  Nb577  1  0.550054  0.945942  0.551097  1
  Nb  Nb578  1  0.214808  0.940411  0.555891  1
  Nb  Nb579  1  0.390114  0.956144  0.522454  1
  Nb  Nb580  1  0.881419  0.939550  0.554745  1
  Nb  Nb581  1  0.056747  0.955611  0.523244  1
  Nb  Nb582  1  0.380938  0.439402  0.556460  1
  Nb  Nb583  1  0.556850  0.454500  0.523185  1
  Nb  Nb584  1  0.723356  0.958417  0.522205  1
  Nb  Nb585  1  0.047293  0.444434  0.555145  1
  Nb  Nb586  1  0.223027  0.455897  0.522749  1
  Nb  Nb587  1  0.719522  0.449980  0.543880  1
  Nb  Nb588  1  0.889979  0.452883  0.523203  1
  Nb  Nb589  1  0.625446  0.189619  0.543684  1
  Nb  Nb590  1  0.292468  0.189459  0.543453  1
  Nb  Nb591  1  0.451721  0.178603  0.573570  1
  Nb  Nb592  1  -0.039850  0.191800  0.542792  1
  Nb  Nb593  1  0.117894  0.175527  0.575034  1
  Nb  Nb594  1  0.459873  0.691441  0.540664  1
  Nb  Nb595  1  0.618000  0.677590  0.573491  1
  Nb  Nb596  1  0.784627  0.175268  0.575579  1
  Nb  Nb597  1  0.126481  0.691738  0.542351  1
  Nb  Nb598  1  0.285278  0.675776  0.574645  1
  Nb  Nb599  1  0.792923  0.689064  0.542278  1
  Nb  Nb600  1  -0.049208  0.679022  0.573972  1
  Nb  Nb601  1  0.533216  0.904486  0.598117  1
  Nb  Nb602  1  0.197420  0.901744  0.602559  1
  Nb  Nb603  1  0.376480  0.912290  0.569902  1
  Nb  Nb604  1  0.865311  0.897997  0.601887  1
  Nb  Nb605  1  0.041140  0.912648  0.570246  1
  Nb  Nb606  1  0.363573  0.399533  0.603053  1
  Nb  Nb607  1  0.542242  0.410330  0.570418  1
  Nb  Nb608  1  0.709639  0.915830  0.569738  1
  Nb  Nb609  1  0.032513  0.400065  0.601962  1
  Nb  Nb610  1  0.207681  0.411261  0.569284  1
  Nb  Nb611  1  0.701570  0.414043  0.591508  1
  Nb  Nb612  1  0.876304  0.411334  0.570989  1
  Nb  Nb613  1  0.609636  0.148085  0.591184  1
  Nb  Nb614  1  0.277290  0.145845  0.590267  1
  Nb  Nb615  1  0.436060  0.130503  0.619450  1
  Nb  Nb616  1  0.943716  0.147507  0.589145  1
  Nb  Nb617  1  0.101727  0.129474  0.621169  1
  Nb  Nb618  1  0.444474  0.648602  0.587636  1
  Nb  Nb619  1  0.602017  0.629847  0.619844  1
  Nb  Nb620  1  0.767418  0.130557  0.622286  1
  Nb  Nb621  1  0.110633  0.647596  0.588682  1
  Nb  Nb622  1  0.268421  0.629092  0.620764  1
  Nb  Nb623  1  0.777322  0.646109  0.589498  1
  Nb  Nb624  1  0.935647  0.629674  0.619669  1
  Nb  Nb625  1  0.519190  0.869939  0.649457  1
  Nb  Nb626  1  0.184420  0.867938  0.653728  1
  Nb  Nb627  1  0.362251  0.878394  0.621424  1
  Nb  Nb628  1  0.852045  0.867732  0.653561  1
  Nb  Nb629  1  0.028498  0.876514  0.621863  1
  Nb  Nb630  1  0.350440  0.367343  0.654562  1
  Nb  Nb631  1  0.528267  0.377114  0.622096  1
  Nb  Nb632  1  0.696008  0.878316  0.620597  1
  Nb  Nb633  1  0.019656  0.366879  0.653092  1
  Nb  Nb634  1  0.194877  0.375692  0.620626  1
  Nb  Nb635  1  0.687752  0.378370  0.642649  1
  Nb  Nb636  1  0.862818  0.378417  0.622573  1
  Nb  Nb637  1  0.596254  0.125174  0.642297  1
  Nb  Nb638  1  0.261380  0.132783  0.642056  1
  Nb  Nb639  1  0.422838  0.110285  0.671944  1
  Nb  Nb640  1  0.928498  0.132317  0.640538  1
  Nb  Nb641  1  0.088754  0.108297  0.673476  1
  Nb  Nb642  1  0.429477  0.629585  0.639175  1
  Nb  Nb643  1  0.588578  0.609750  0.672619  1
  Nb  Nb644  1  0.755131  0.108812  0.674786  1
  Nb  Nb645  1  0.095498  0.631151  0.640429  1
  Nb  Nb646  1  0.255229  0.609477  0.673130  1
  Nb  Nb647  1  0.761522  0.633930  0.641352  1
  Nb  Nb648  1  0.922437  0.609104  0.671847  1
  Nb  Nb649  1  0.511523  0.857498  0.700984  1
  Nb  Nb650  1  0.177491  0.859086  0.705522  1
  Nb  Nb651  1  0.347039  0.849710  0.669446  1
  Nb  Nb652  1  0.844456  0.858182  0.705179  1
  Nb  Nb653  1  0.014989  0.846169  0.669769  1
  Nb  Nb654  1  0.343070  0.357305  0.706114  1
  Nb  Nb655  1  0.512374  0.353314  0.670722  1
  Nb  Nb656  1  0.682307  0.846007  0.668319  1
  Nb  Nb657  1  0.012248  0.358519  0.704991  1
  Nb  Nb658  1  0.182070  0.346677  0.668797  1
  Nb  Nb659  1  0.679062  0.360044  0.693852  1
  Nb  Nb660  1  0.847673  0.348764  0.670555  1
  Nb  Nb661  1  0.590750  0.106040  0.693611  1
  Nb  Nb662  1  0.256616  0.109492  0.692543  1
  Nb  Nb663  1  0.420070  0.092640  0.722857  1
  Nb  Nb664  1  0.922636  0.107818  0.691034  1
  Nb  Nb665  1  0.083607  0.090031  0.724378  1
  Nb  Nb666  1  0.422667  0.610003  0.690097  1
  Nb  Nb667  1  0.586323  0.594840  0.723810  1
  Nb  Nb668  1  0.752601  0.091381  0.725661  1
  Nb  Nb669  1  0.089585  0.609495  0.691153  1
  Nb  Nb670  1  0.251997  0.592208  0.724123  1
  Nb  Nb671  1  0.756070  0.610737  0.691954  1
  Nb  Nb672  1  0.918597  0.590391  0.722621  1
