# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.53378580
_cell_length_b   21.49422877
_cell_length_c   47.45179991
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.48928659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti216 Nb72'
_cell_volume   14058.4376556
_cell_formula_units_Z   72
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  0.718330  0.612139  0.319769  1
  Ti  Ti2  1  0.611774  0.576233  0.362988  1
  Ti  Ti3  1  0.162173  0.563004  0.331003  1
  Ti  Ti4  1  0.146134  0.075467  0.331907  1
  Ti  Ti5  1  0.716613  0.126665  0.316982  1
  Ti  Ti6  1  0.638489  0.069047  0.358996  1
  Ti  Ti7  1  0.972751  0.571276  0.331914  1
  Ti  Ti8  1  0.788006  0.545649  0.360680  1
  Ti  Ti9  1  0.315473  0.530626  0.346643  1
  Ti  Ti10  1  0.239203  0.009040  0.312590  1
  Ti  Ti11  1  0.969927  0.086564  0.332633  1
  Ti  Ti12  1  0.794309  0.048633  0.361886  1
  Ti  Ti13  1  0.804705  0.524926  0.308050  1
  Ti  Ti14  1  0.668593  0.449813  0.333314  1
  Ti  Ti15  1  0.188218  0.429412  0.326958  1
  Ti  Ti16  1  0.156544  0.900972  0.332053  1
  Ti  Ti17  1  0.802497  0.038445  0.308627  1
  Ti  Ti18  1  0.646193  0.955412  0.330126  1
  Ti  Ti19  1  0.159779  0.314243  0.348577  1
  Ti  Ti20  1  0.628434  0.317262  0.330626  1
  Ti  Ti21  1  0.265867  0.328923  0.308339  1
  Ti  Ti22  1  0.281068  0.837867  0.313439  1
  Ti  Ti23  1  0.166953  0.791005  0.354357  1
  Ti  Ti24  1  0.655561  0.818237  0.330514  1
  Ti  Ti25  1  0.773484  0.274264  0.360354  1
  Ti  Ti26  1  0.440651  0.284770  0.318680  1
  Ti  Ti27  1  0.307952  0.267547  0.356273  1
  Ti  Ti28  1  0.338046  0.796008  0.362364  1
  Ti  Ti29  1  0.804559  0.785601  0.365888  1
  Ti  Ti30  1  0.461488  0.840090  0.316644  1
  Ti  Ti31  1  0.760752  0.264592  0.308644  1
  Ti  Ti32  1  0.625072  0.193243  0.344834  1
  Ti  Ti33  1  0.248101  0.200901  0.311753  1
  Ti  Ti34  1  0.227903  0.707459  0.318525  1
  Ti  Ti35  1  0.768017  0.755382  0.313507  1
  Ti  Ti36  1  0.655908  0.692884  0.352798  1
  Ti  Ti37  1  0.037811  0.546198  0.378014  1
  Ti  Ti38  1  0.898759  0.533252  0.409492  1
  Ti  Ti39  1  0.475545  0.550823  0.396424  1
  Ti  Ti40  1  0.476076  0.014641  0.422902  1
  Ti  Ti41  1  0.033898  0.064371  0.379461  1
  Ti  Ti42  1  0.908057  0.056073  0.412720  1
  Ti  Ti43  1  0.162612  0.484453  0.377944  1
  Ti  Ti44  1  0.004567  0.444023  0.417800  1
  Ti  Ti45  1  0.646879  0.506140  0.399297  1
  Ti  Ti46  1  0.626385  0.002540  0.401065  1
  Ti  Ti47  1  0.162574  0.994431  0.370195  1
  Ti  Ti48  1  0.064032  0.967369  0.413691  1
  Ti  Ti49  1  0.057086  0.357880  0.384885  1
  Ti  Ti50  1  0.905487  0.319709  0.415035  1
  Ti  Ti51  1  0.533337  0.355268  0.432890  1
  Ti  Ti52  1  0.478144  0.827076  0.409385  1
  Ti  Ti53  1  0.050278  0.857234  0.377639  1
  Ti  Ti54  1  0.927330  0.840646  0.412149  1
  Ti  Ti55  1  0.362688  0.280095  0.428753  1
  Ti  Ti56  1  0.056558  0.308227  0.435540  1
  Ti  Ti57  1  0.501605  0.291971  0.375036  1
  Ti  Ti58  1  0.536822  0.862447  0.362998  1
  Ti  Ti59  1  0.340142  0.767453  0.434104  1
  Ti  Ti60  1  0.032428  0.769056  0.424313  1
  Ti  Ti61  1  0.179170  0.268920  0.401027  1
  Ti  Ti62  1  0.644037  0.244693  0.393119  1
  Ti  Ti63  1  0.523098  0.228624  0.426640  1
  Ti  Ti64  1  0.580289  0.766872  0.443368  1
  Ti  Ti65  1  0.179221  0.744890  0.401195  1
  Ti  Ti66  1  0.647264  0.762829  0.392909  1
  Ti  Ti67  1  0.138086  0.180972  0.356753  1
  Ti  Ti68  1  0.038601  0.178537  0.404072  1
  Ti  Ti69  1  0.558026  0.121878  0.396657  1
  Ti  Ti70  1  0.536327  0.658986  0.409430  1
  Ti  Ti71  1  0.133248  0.658573  0.360543  1
  Ti  Ti72  1  0.028682  0.647000  0.408770  1
  Ti  Ti73  1  0.167088  0.436642  0.435718  1
  Ti  Ti74  1  0.251102  0.498915  0.481403  1
  Ti  Ti75  1  0.693072  0.477084  0.454860  1
  Ti  Ti76  1  0.735004  0.986143  0.450449  1
  Ti  Ti77  1  0.288630  0.016393  0.432106  1
  Ti  Ti78  1  0.227559  0.008103  0.477022  1
  Ti  Ti79  1  0.510759  0.465025  0.434402  1
  Ti  Ti80  1  0.170225  0.379620  0.488000  1
  Ti  Ti81  1  0.831185  0.431408  0.447718  1
  Ti  Ti82  1  0.891404  0.950392  0.436917  1
  Ti  Ti83  1  0.530757  0.929802  0.446145  1
  Ti  Ti84  1  0.225699  0.908325  0.504960  1
  Ti  Ti85  1  0.320643  0.406936  0.451902  1
  Ti  Ti86  1  0.060627  0.253387  0.498753  1
  Ti  Ti87  1  0.666923  0.362673  0.476968  1
  Ti  Ti88  1  0.706776  0.868390  0.467990  1
  Ti  Ti89  1  0.357837  0.927605  0.466975  1
  Ti  Ti90  1  0.099743  0.794303  0.495830  1
  Ti  Ti91  1  0.620247  0.245971  0.472861  1
  Ti  Ti92  1  0.200440  0.278113  0.458093  1
  Ti  Ti93  1  0.757906  0.297544  0.439973  1
  Ti  Ti94  1  0.791080  0.799108  0.438272  1
  Ti  Ti95  1  0.718728  0.754153  0.483290  1
  Ti  Ti96  1  0.181735  0.741488  0.461582  1
  Ti  Ti97  1  0.426155  0.210164  0.469216  1
  Ti  Ti98  1  0.987873  0.198356  0.453602  1
  Ti  Ti99  1  0.876339  0.166374  0.492040  1
  Ti  Ti100  1  0.876618  0.718904  0.487267  1
  Ti  Ti101  1  0.426908  0.671898  0.452615  1
  Ti  Ti102  1  0.993413  0.683187  0.460670  1
  Ti  Ti103  1  0.425444  0.107833  0.436754  1
  Ti  Ti104  1  0.306926  0.134699  0.491574  1
  Ti  Ti105  1  0.881902  0.066400  0.463183  1
  Ti  Ti106  1  0.863542  0.565775  0.451895  1
  Ti  Ti107  1  0.362656  0.535549  0.434482  1
  Ti  Ti108  1  0.323770  0.631264  0.492131  1
  Ti  Ti109  1  0.660373  0.473474  0.506810  1
  Ti  Ti110  1  0.328162  0.425105  0.555760  1
  Ti  Ti111  1  0.974609  0.411675  0.554123  1
  Ti  Ti112  1  0.985857  0.904799  0.562106  1
  Ti  Ti113  1  0.634332  0.954555  0.494438  1
  Ti  Ti114  1  0.334261  0.924884  0.549945  1
  Ti  Ti115  1  0.745401  0.401402  0.525220  1
  Ti  Ti116  1  0.578891  0.357778  0.536985  1
  Ti  Ti117  1  0.144764  0.394651  0.538866  1
  Ti  Ti118  1  0.129392  0.876068  0.548676  1
  Ti  Ti119  1  0.621173  0.846852  0.522878  1
  Ti  Ti120  1  0.597575  0.850454  0.573451  1
  Ti  Ti121  1  0.541320  0.234360  0.516556  1
  Ti  Ti122  1  0.459571  0.284841  0.568064  1
  Ti  Ti123  1  0.995207  0.289808  0.547839  1
  Ti  Ti124  1  0.972460  0.785379  0.537726  1
  Ti  Ti125  1  0.555805  0.724131  0.499902  1
  Ti  Ti126  1  0.456191  0.763982  0.563959  1
  Ti  Ti127  1  0.869917  0.152579  0.546057  1
  Ti  Ti128  1  0.409266  0.177376  0.542570  1
  Ti  Ti129  1  0.004084  0.134862  0.520860  1
  Ti  Ti130  1  0.012318  0.673089  0.512173  1
  Ti  Ti131  1  0.869008  0.663739  0.542940  1
  Ti  Ti132  1  0.452603  0.660843  0.532872  1
  Ti  Ti133  1  0.668278  0.111522  0.540917  1
  Ti  Ti134  1  0.176216  0.110133  0.523312  1
  Ti  Ti135  1  0.079764  0.076801  0.566672  1
  Ti  Ti136  1  0.091865  0.577572  0.558234  1
  Ti  Ti137  1  0.667354  0.580911  0.540191  1
  Ti  Ti138  1  0.172975  0.633634  0.512481  1
  Ti  Ti139  1  0.760168  0.064633  0.508056  1
  Ti  Ti140  1  0.510471  0.931569  0.535647  1
  Ti  Ti141  1  0.161399  0.998811  0.535282  1
  Ti  Ti142  1  0.212473  0.530454  0.532090  1
  Ti  Ti143  1  0.786629  0.597552  0.498390  1
  Ti  Ti144  1  0.515819  0.458713  0.548322  1
  Ti  Ti145  1  0.831155  0.408502  0.578784  1
  Ti  Ti146  1  0.704874  0.368141  0.631970  1
  Ti  Ti147  1  0.228538  0.372067  0.602172  1
  Ti  Ti148  1  0.254287  0.873555  0.598977  1
  Ti  Ti149  1  0.808282  0.886282  0.587067  1
  Ti  Ti150  1  0.685097  0.857581  0.627669  1
  Ti  Ti151  1  0.967190  0.327096  0.591965  1
  Ti  Ti152  1  0.830530  0.316586  0.621947  1
  Ti  Ti153  1  0.373459  0.342995  0.586967  1
  Ti  Ti154  1  0.405061  0.850502  0.579578  1
  Ti  Ti155  1  0.949333  0.810590  0.590460  1
  Ti  Ti156  1  0.823193  0.800608  0.624240  1
  Ti  Ti157  1  0.843636  0.217452  0.590503  1
  Ti  Ti158  1  0.732003  0.195845  0.638717  1
  Ti  Ti159  1  0.313452  0.218344  0.599581  1
  Ti  Ti160  1  0.316274  0.740122  0.603020  1
  Ti  Ti161  1  0.823035  0.691339  0.597088  1
  Ti  Ti162  1  0.719799  0.679707  0.643893  1
  Ti  Ti163  1  0.203693  0.102522  0.616408  1
  Ti  Ti164  1  0.692637  0.122379  0.596029  1
  Ti  Ti165  1  0.290677  0.107602  0.570725  1
  Ti  Ti166  1  0.324141  0.634358  0.564784  1
  Ti  Ti167  1  0.222429  0.617470  0.604700  1
  Ti  Ti168  1  0.662424  0.594536  0.600509  1
  Ti  Ti169  1  0.850149  0.087899  0.589602  1
  Ti  Ti170  1  0.511049  0.103276  0.570563  1
  Ti  Ti171  1  0.355004  0.038316  0.633834  1
  Ti  Ti172  1  0.334441  0.557968  0.636372  1
  Ti  Ti173  1  0.804166  0.573614  0.578052  1
  Ti  Ti174  1  0.506610  0.577097  0.563978  1
  Ti  Ti175  1  0.934791  0.006665  0.579723  1
  Ti  Ti176  1  0.815756  0.983513  0.621244  1
  Ti  Ti177  1  0.382153  0.011801  0.586311  1
  Ti  Ti178  1  0.372346  0.522971  0.589787  1
  Ti  Ti179  1  0.948119  0.540115  0.587941  1
  Ti  Ti180  1  0.816512  0.494687  0.622062  1
  Ti  Ti181  1  0.101087  0.326451  0.641030  1
  Ti  Ti182  1  0.920720  0.302071  0.666525  1
  Ti  Ti183  1  0.585697  0.337169  0.670542  1
  Ti  Ti184  1  0.621673  0.846048  0.685331  1
  Ti  Ti185  1  0.083040  0.819324  0.635134  1
  Ti  Ti186  1  0.916995  0.784745  0.668691  1
  Ti  Ti187  1  0.269830  0.289930  0.635827  1
  Ti  Ti188  1  0.164377  0.259906  0.681464  1
  Ti  Ti189  1  0.729595  0.291606  0.672086  1
  Ti  Ti190  1  0.725107  0.783866  0.670085  1
  Ti  Ti191  1  0.238908  0.797743  0.638883  1
  Ti  Ti192  1  0.155451  0.743720  0.681399  1
  Ti  Ti193  1  0.190737  0.163804  0.653150  1
  Ti  Ti194  1  0.077236  0.088475  0.681502  1
  Ti  Ti195  1  0.631508  0.160264  0.683249  1
  Ti  Ti196  1  0.611573  0.658989  0.687764  1
  Ti  Ti197  1  0.236255  0.673063  0.653329  1
  Ti  Ti198  1  0.098158  0.610162  0.692726  1
  Ti  Ti199  1  0.425805  0.036687  0.680754  1
  Ti  Ti200  1  0.007637  0.068290  0.624786  1
  Ti  Ti201  1  0.564373  0.084629  0.638211  1
  Ti  Ti202  1  0.541080  0.582369  0.643385  1
  Ti  Ti203  1  0.423146  0.570054  0.685293  1
  Ti  Ti204  1  0.093252  0.591551  0.639398  1
  Ti  Ti205  1  0.224950  0.044978  0.672709  1
  Ti  Ti206  1  0.739323  0.065566  0.641633  1
  Ti  Ti207  1  0.612681  0.033309  0.684075  1
  Ti  Ti208  1  0.608268  0.536465  0.689926  1
  Ti  Ti209  1  0.219984  0.551661  0.676143  1
  Ti  Ti210  1  0.711542  0.552944  0.646235  1
  Ti  Ti211  1  0.250550  0.922461  0.661252  1
  Ti  Ti212  1  0.093897  0.842051  0.686730  1
  Ti  Ti213  1  0.711814  0.954440  0.667616  1
  Ti  Ti214  1  0.703331  0.450207  0.674133  1
  Ti  Ti215  1  0.223595  0.432880  0.661092  1
  Ti  Ti216  1  0.089047  0.352113  0.691812  1
  Nb  Nb217  1  0.880195  0.191187  0.373790  1
  Nb  Nb218  1  0.413178  0.119316  0.350222  1
  Nb  Nb219  1  0.969211  0.229996  0.334769  1
  Nb  Nb220  1  0.975181  0.716402  0.331554  1
  Nb  Nb221  1  0.896958  0.684703  0.371981  1
  Nb  Nb222  1  0.444378  0.687661  0.343912  1
  Nb  Nb223  1  0.946291  0.408799  0.331697  1
  Nb  Nb224  1  0.469540  0.456025  0.328190  1
  Nb  Nb225  1  0.432296  0.408423  0.369752  1
  Nb  Nb226  1  0.346898  0.931668  0.381644  1
  Nb  Nb227  1  0.935844  0.925011  0.329117  1
  Nb  Nb228  1  0.431126  0.995835  0.347380  1
  Nb  Nb229  1  0.214885  0.137409  0.421649  1
  Nb  Nb230  1  0.785657  0.153759  0.413688  1
  Nb  Nb231  1  0.326496  0.145333  0.384274  1
  Nb  Nb232  1  0.350271  0.667358  0.381323  1
  Nb  Nb233  1  0.232440  0.613762  0.416017  1
  Nb  Nb234  1  0.793144  0.661272  0.410064  1
  Nb  Nb235  1  0.296569  0.401600  0.392730  1
  Nb  Nb236  1  0.853332  0.416432  0.367097  1
  Nb  Nb237  1  0.714648  0.395801  0.393489  1
  Nb  Nb238  1  0.721136  0.904577  0.396287  1
  Nb  Nb239  1  0.236655  0.881726  0.417357  1
  Nb  Nb240  1  0.850699  0.929322  0.366588  1
  Nb  Nb241  1  0.558799  0.084744  0.481689  1
  Nb  Nb242  1  0.112936  0.104326  0.458517  1
  Nb  Nb243  1  0.691507  0.132996  0.452294  1
  Nb  Nb244  1  0.683603  0.629758  0.444564  1
  Nb  Nb245  1  0.561198  0.584901  0.477585  1
  Nb  Nb246  1  0.120027  0.580369  0.451893  1
  Nb  Nb247  1  0.425244  0.357593  0.495762  1
  Nb  Nb248  1  0.959919  0.387254  0.487670  1
  Nb  Nb249  1  0.849807  0.290094  0.503157  1
  Nb  Nb250  1  0.885467  0.883398  0.506210  1
  Nb  Nb251  1  0.431140  0.812490  0.491541  1
  Nb  Nb252  1  0.017992  0.886052  0.474217  1
  Nb  Nb253  1  0.836508  0.968211  0.528527  1
  Nb  Nb254  1  0.431171  0.048702  0.509402  1
  Nb  Nb255  1  0.984626  0.988913  0.494184  1
  Nb  Nb256  1  0.014706  0.503476  0.483839  1
  Nb  Nb257  1  0.905452  0.513675  0.516440  1
  Nb  Nb258  1  0.441918  0.506364  0.499683  1
  Nb  Nb259  1  0.741352  0.258570  0.541228  1
  Nb  Nb260  1  0.299092  0.283725  0.517071  1
  Nb  Nb261  1  0.183753  0.242262  0.552491  1
  Nb  Nb262  1  0.184380  0.746536  0.553655  1
  Nb  Nb263  1  0.748611  0.763233  0.543786  1
  Nb  Nb264  1  0.310479  0.774378  0.520893  1
  Nb  Nb265  1  0.027288  0.940469  0.634351  1
  Nb  Nb266  1  0.642230  0.985816  0.580685  1
  Nb  Nb267  1  0.149599  0.965485  0.603427  1
  Nb  Nb268  1  0.133888  0.467834  0.599677  1
  Nb  Nb269  1  0.017701  0.450368  0.633075  1
  Nb  Nb270  1  0.619314  0.441212  0.593472  1
  Nb  Nb271  1  0.083150  0.213434  0.590471  1
  Nb  Nb272  1  0.651351  0.262847  0.582565  1
  Nb  Nb273  1  0.524148  0.209777  0.614673  1
  Nb  Nb274  1  0.525248  0.702832  0.615893  1
  Nb  Nb275  1  0.075301  0.713182  0.588082  1
  Nb  Nb276  1  0.642481  0.718080  0.578507  1
  Nb  Nb277  1  0.445621  0.877606  0.650185  1
  Nb  Nb278  1  0.923984  0.937777  0.668801  1
  Nb  Nb279  1  0.528263  0.946974  0.617521  1
  Nb  Nb280  1  0.499644  0.442580  0.623943  1
  Nb  Nb281  1  0.409119  0.412191  0.661931  1
  Nb  Nb282  1  0.931596  0.454672  0.670864  1
  Nb  Nb283  1  0.433131  0.194497  0.652086  1
  Nb  Nb284  1  0.982426  0.189626  0.630343  1
  Nb  Nb285  1  0.895199  0.157818  0.670371  1
  Nb  Nb286  1  0.894719  0.641307  0.666791  1
  Nb  Nb287  1  0.449628  0.733372  0.650635  1
  Nb  Nb288  1  0.981657  0.674330  0.627442  1
