# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17321396
_cell_length_b   20.17260064
_cell_length_c   54.57599562
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.37288027
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti144 Nb48'
_cell_volume   8902.3075647
_cell_formula_units_Z   48
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  0.824595  0.676131  0.323166  1
  Ti  Ti2  1  0.044741  0.667235  0.287657  1
  Ti  Ti3  1  0.327967  0.175153  0.323141  1
  Ti  Ti4  1  0.545207  0.169430  0.287591  1
  Ti  Ti5  1  0.142943  0.637270  0.334872  1
  Ti  Ti6  1  0.453186  0.672413  0.320858  1
  Ti  Ti7  1  0.643203  0.137664  0.335513  1
  Ti  Ti8  1  0.951828  0.172638  0.321016  1
  Ti  Ti9  1  0.344005  0.633764  0.274130  1
  Ti  Ti10  1  0.158002  0.558151  0.299953  1
  Ti  Ti11  1  0.845366  0.135740  0.274153  1
  Ti  Ti12  1  0.657627  0.061461  0.300149  1
  Ti  Ti13  1  0.064358  0.420808  0.328232  1
  Ti  Ti14  1  0.264509  0.424985  0.289165  1
  Ti  Ti15  1  0.562130  0.920550  0.328388  1
  Ti  Ti16  1  0.764740  0.923990  0.289300  1
  Ti  Ti17  1  0.714586  0.427472  0.324792  1
  Ti  Ti18  1  0.938404  0.468244  0.287776  1
  Ti  Ti19  1  0.214857  0.927388  0.323861  1
  Ti  Ti20  1  0.444376  0.969168  0.287991  1
  Ti  Ti21  1  0.570307  0.391030  0.283248  1
  Ti  Ti22  1  0.367406  0.283692  0.293428  1
  Ti  Ti23  1  0.068854  0.890102  0.282847  1
  Ti  Ti24  1  0.867459  0.782573  0.293574  1
  Ti  Ti25  1  0.212914  0.657778  0.387495  1
  Ti  Ti26  1  0.616129  0.652092  0.362075  1
  Ti  Ti27  1  0.722374  0.157496  0.388207  1
  Ti  Ti28  1  0.116824  0.151341  0.362164  1
  Ti  Ti29  1  0.548221  0.602125  0.409106  1
  Ti  Ti30  1  0.908105  0.616719  0.367510  1
  Ti  Ti31  1  0.043747  0.103453  0.409024  1
  Ti  Ti32  1  0.410703  0.117550  0.368293  1
  Ti  Ti33  1  0.930038  0.527333  0.336674  1
  Ti  Ti34  1  0.715124  0.534653  0.385448  1
  Ti  Ti35  1  0.426285  0.028878  0.336658  1
  Ti  Ti36  1  0.211880  0.035549  0.385813  1
  Ti  Ti37  1  0.542625  0.413418  0.388084  1
  Ti  Ti38  1  0.822168  0.421649  0.366560  1
  Ti  Ti39  1  0.043883  0.912386  0.388837  1
  Ti  Ti40  1  0.316739  0.922996  0.366029  1
  Ti  Ti41  1  0.110069  0.355566  0.366032  1
  Ti  Ti42  1  0.378046  0.377384  0.328909  1
  Ti  Ti43  1  0.606923  0.856241  0.366422  1
  Ti  Ti44  1  0.877477  0.877542  0.328613  1
  Ti  Ti45  1  0.179051  0.272009  0.334138  1
  Ti  Ti46  1  0.946393  0.228578  0.368815  1
  Ti  Ti47  1  0.675255  0.773398  0.334530  1
  Ti  Ti48  1  0.440765  0.728131  0.368552  1
  Ti  Ti49  1  0.603677  0.575489  0.454364  1
  Ti  Ti50  1  0.942574  0.621682  0.418989  1
  Ti  Ti51  1  0.098354  0.073325  0.454788  1
  Ti  Ti52  1  0.449689  0.121053  0.419986  1
  Ti  Ti53  1  0.967852  0.571812  0.485831  1
  Ti  Ti54  1  0.300141  0.589223  0.443894  1
  Ti  Ti55  1  0.455012  0.077121  0.483391  1
  Ti  Ti56  1  0.798956  0.090343  0.443380  1
  Ti  Ti57  1  0.479906  0.478361  0.424524  1
  Ti  Ti58  1  0.251398  0.464768  0.464944  1
  Ti  Ti59  1  0.978889  0.979478  0.423647  1
  Ti  Ti60  1  0.754811  0.962080  0.462832  1
  Ti  Ti61  1  0.996589  0.316666  0.447541  1
  Ti  Ti62  1  0.240622  0.379647  0.412361  1
  Ti  Ti63  1  0.499307  0.816299  0.446711  1
  Ti  Ti64  1  0.744846  0.882507  0.412739  1
  Ti  Ti65  1  0.623884  0.332130  0.426757  1
  Ti  Ti66  1  0.887657  0.324202  0.400250  1
  Ti  Ti67  1  0.124375  0.824919  0.428583  1
  Ti  Ti68  1  0.380616  0.824809  0.399712  1
  Ti  Ti69  1  0.742765  0.212384  0.426222  1
  Ti  Ti70  1  0.371736  0.373418  0.453822  1
  Ti  Ti71  1  0.244876  0.709793  0.425987  1
  Ti  Ti72  1  0.868486  0.866916  0.453822  1
  Ti  Ti73  1  0.831252  0.569508  0.530506  1
  Ti  Ti74  1  0.258530  0.573240  0.490904  1
  Ti  Ti75  1  0.333182  0.070639  0.529556  1
  Ti  Ti76  1  0.745380  0.069160  0.490114  1
  Ti  Ti77  1  0.085336  0.511183  0.529515  1
  Ti  Ti78  1  0.566654  0.537092  0.496760  1
  Ti  Ti79  1  0.591081  0.007530  0.530336  1
  Ti  Ti80  1  0.062085  0.039768  0.497258  1
  Ti  Ti81  1  0.686338  0.277940  0.469735  1
  Ti  Ti82  1  0.302506  0.449436  0.508551  1
  Ti  Ti83  1  0.203490  0.775461  0.472613  1
  Ti  Ti84  1  0.804794  0.949052  0.507584  1
  Ti  Ti85  1  0.253460  0.325358  0.532603  1
  Ti  Ti86  1  0.439132  0.341073  0.495583  1
  Ti  Ti87  1  0.757277  0.826830  0.532369  1
  Ti  Ti88  1  0.944644  0.839703  0.495792  1
  Ti  Ti89  1  0.801749  0.265499  0.512520  1
  Ti  Ti90  1  0.101850  0.349068  0.489625  1
  Ti  Ti91  1  0.315265  0.768034  0.515442  1
  Ti  Ti92  1  0.605074  0.847135  0.488913  1
  Ti  Ti93  1  0.859723  0.191330  0.470173  1
  Ti  Ti94  1  0.581327  0.156992  0.517863  1
  Ti  Ti95  1  0.380672  0.692054  0.469192  1
  Ti  Ti96  1  0.086388  0.657739  0.519035  1
  Ti  Ti97  1  0.510430  0.529908  0.615766  1
  Ti  Ti98  1  0.757969  0.555384  0.578035  1
  Ti  Ti99  1  1.012215  0.031156  0.615292  1
  Ti  Ti100  1  0.256988  0.055752  0.577511  1
  Ti  Ti101  1  0.789561  0.470421  0.615331  1
  Ti  Ti102  1  0.982620  0.485482  0.576517  1
  Ti  Ti103  1  0.294498  0.973944  0.615364  1
  Ti  Ti104  1  0.484983  0.985355  0.575934  1
  Ti  Ti105  1  0.050011  0.383051  0.547736  1
  Ti  Ti106  1  0.816182  0.363618  0.588271  1
  Ti  Ti107  1  0.540600  0.874931  0.548118  1
  Ti  Ti108  1  0.305094  0.868795  0.588936  1
  Ti  Ti109  1  0.517559  0.279119  0.580221  1
  Ti  Ti110  1  0.867072  0.280651  0.561469  1
  Ti  Ti111  1  1.005772  0.780803  0.579990  1
  Ti  Ti112  1  0.349051  0.779940  0.564730  1
  Ti  Ti113  1  0.184439  0.261443  0.573442  1
  Ti  Ti114  1  0.532286  0.266554  0.535655  1
  Ti  Ti115  1  0.673605  0.760957  0.573048  1
  Ti  Ti116  1  0.036609  0.767990  0.536011  1
  Ti  Ti117  1  0.350783  0.167946  0.556686  1
  Ti  Ti118  1  0.116171  0.150189  0.594812  1
  Ti  Ti119  1  0.851899  0.668305  0.556921  1
  Ti  Ti120  1  0.614921  0.649357  0.594870  1
  Ti  Ti121  1  0.054834  0.523986  0.667025  1
  Ti  Ti122  1  0.154879  0.521126  0.620743  1
  Ti  Ti123  1  0.554871  0.023334  0.666796  1
  Ti  Ti124  1  0.654372  0.020965  0.620608  1
  Ti  Ti125  1  0.352585  0.513238  0.659879  1
  Ti  Ti126  1  0.570284  0.431853  0.650237  1
  Ti  Ti127  1  0.851628  0.014224  0.659480  1
  Ti  Ti128  1  0.068378  0.931327  0.648983  1
  Ti  Ti129  1  0.600633  0.334891  0.620247  1
  Ti  Ti130  1  0.423627  0.302820  0.661021  1
  Ti  Ti131  1  0.097642  0.830557  0.620820  1
  Ti  Ti132  1  0.917955  0.801763  0.661048  1
  Ti  Ti133  1  0.058179  0.214726  0.655822  1
  Ti  Ti134  1  0.282647  0.250867  0.619394  1
  Ti  Ti135  1  0.563353  0.713841  0.656875  1
  Ti  Ti136  1  0.779340  0.750420  0.618917  1
  Ti  Ti137  1  0.706185  0.251888  0.649032  1
  Ti  Ti138  1  0.935984  0.242263  0.609600  1
  Ti  Ti139  1  0.203886  0.748157  0.650331  1
  Ti  Ti140  1  0.434903  0.739945  0.611065  1
  Ti  Ti141  1  0.894150  0.123299  0.631340  1
  Ti  Ti142  1  0.766529  0.144258  0.672120  1
  Ti  Ti143  1  0.394761  0.622822  0.631759  1
  Ti  Ti144  1  0.267439  0.641984  0.672603  1
  Nb  Nb145  1  0.753446  0.287044  0.325092  1
  Nb  Nb146  1  0.916082  0.299505  0.292254  1
  Nb  Nb147  1  0.255715  0.786944  0.323936  1
  Nb  Nb148  1  0.419216  0.798540  0.291187  1
  Nb  Nb149  1  0.622551  0.556061  0.306057  1
  Nb  Nb150  1  0.448467  0.523759  0.338439  1
  Nb  Nb151  1  0.122565  0.056335  0.305783  1
  Nb  Nb152  1  0.949130  0.023885  0.338325  1
  Nb  Nb153  1  0.374208  0.256577  0.389318  1
  Nb  Nb154  1  0.569733  0.279304  0.358169  1
  Nb  Nb155  1  0.876254  0.759409  0.387752  1
  Nb  Nb156  1  0.073280  0.780028  0.356939  1
  Nb  Nb157  1  0.266608  0.520042  0.369964  1
  Nb  Nb158  1  0.092966  0.499936  0.402828  1
  Nb  Nb159  1  0.764640  0.019424  0.369453  1
  Nb  Nb160  1  0.588624  0.000110  0.402196  1
  Nb  Nb161  1  0.353207  0.204547  0.464358  1
  Nb  Nb162  1  0.222386  0.229531  0.425913  1
  Nb  Nb163  1  0.870096  0.699326  0.466062  1
  Nb  Nb164  1  0.721043  0.730529  0.423333  1
  Nb  Nb165  1  0.909546  0.471601  0.433865  1
  Nb  Nb166  1  0.763658  0.439849  0.467455  1
  Nb  Nb167  1  0.411362  0.970238  0.433983  1
  Nb  Nb168  1  0.247785  0.938763  0.465794  1
  Nb  Nb169  1  1.004267  0.164290  0.529949  1
  Nb  Nb170  1  0.184294  0.205290  0.497698  1
  Nb  Nb171  1  0.509111  0.663217  0.529627  1
  Nb  Nb172  1  0.693431  0.704011  0.497980  1
  Nb  Nb173  1  0.800726  0.413172  0.507653  1
  Nb  Nb174  1  0.633199  0.416388  0.542730  1
  Nb  Nb175  1  0.314495  0.917128  0.505183  1
  Nb  Nb176  1  0.144784  0.919503  0.539894  1
  Nb  Nb177  1  0.671701  0.150862  0.584545  1
  Nb  Nb178  1  0.835664  0.099171  0.557556  1
  Nb  Nb179  1  0.173306  0.649547  0.584080  1
  Nb  Nb180  1  0.338587  0.598115  0.557258  1
  Nb  Nb181  1  0.448427  0.472711  0.561965  1
  Nb  Nb182  1  0.329415  0.402272  0.591481  1
  Nb  Nb183  1  0.954965  0.966414  0.562589  1
  Nb  Nb184  1  0.818775  0.903023  0.592477  1
  Nb  Nb185  1  0.321297  0.117975  0.649888  1
  Nb  Nb186  1  0.489817  0.145597  0.617868  1
  Nb  Nb187  1  0.823173  0.617099  0.649280  1
  Nb  Nb188  1  0.991477  0.646204  0.617333  1
  Nb  Nb189  1  0.131750  0.375223  0.623042  1
  Nb  Nb190  1  0.988413  0.364701  0.657543  1
  Nb  Nb191  1  0.622904  0.874126  0.623719  1
  Nb  Nb192  1  0.478129  0.862484  0.658013  1
