# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.51659207
_cell_length_b   20.70107951
_cell_length_c   30.23324239
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti126 Nb42'
_cell_volume   6581.92224851
_cell_formula_units_Z   42
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  0.211119  0.585735  0.613269  1
  Ti  Ti2  1  0.235446  0.263318  0.625095  1
  Ti  Ti3  1  0.335175  0.002808  0.622424  1
  Ti  Ti4  1  0.300828  0.688552  0.571534  1
  Ti  Ti5  1  0.238687  0.381883  0.600944  1
  Ti  Ti6  1  0.173658  0.099480  0.653378  1
  Ti  Ti7  1  0.563435  0.677876  0.573538  1
  Ti  Ti8  1  0.567002  0.347012  0.570499  1
  Ti  Ti9  1  0.650078  0.026589  0.592450  1
  Ti  Ti10  1  0.720254  0.764570  0.608190  1
  Ti  Ti11  1  0.691662  0.404646  0.639245  1
  Ti  Ti12  1  0.788961  0.151207  0.601776  1
  Ti  Ti13  1  0.706536  0.578728  0.588194  1
  Ti  Ti14  1  0.666287  0.266652  0.622370  1
  Ti  Ti15  1  0.720681  -0.096970  0.616922  1
  Ti  Ti16  1  0.095582  0.494820  0.566211  1
  Ti  Ti17  1  0.083042  0.168633  0.595047  1
  Ti  Ti18  1  0.867940  0.844078  0.565820  1
  Ti  Ti19  1  0.108218  0.475196  0.643040  1
  Ti  Ti20  1  0.187731  0.200950  0.697849  1
  Ti  Ti21  1  0.115379  0.832221  0.607704  1
  Ti  Ti22  1  0.208091  0.720526  0.647369  1
  Ti  Ti23  1  0.221808  0.347323  0.690468  1
  Ti  Ti24  1  0.241059  0.013276  0.709873  1
  Ti  Ti25  1  0.421064  0.652905  0.642011  1
  Ti  Ti26  1  0.447621  0.325219  0.639392  1
  Ti  Ti27  1  0.564039  -0.011194  0.661098  1
  Ti  Ti28  1  0.647758  0.659154  0.657041  1
  Ti  Ti29  1  0.638497  0.315441  0.698427  1
  Ti  Ti30  1  0.740945  0.076163  0.672055  1
  Ti  Ti31  1  0.709098  0.532594  0.671953  1
  Ti  Ti32  1  0.716709  0.197322  0.688787  1
  Ti  Ti33  1  0.677446  0.892194  0.700112  1
  Ti  Ti34  1  0.860343  0.490305  0.601212  1
  Ti  Ti35  1  0.942465  0.151371  0.664139  1
  Ti  Ti36  1  0.909221  0.819521  0.649913  1
  Ti  Ti37  1  0.139665  0.465500  0.717645  1
  Ti  Ti38  1  0.211591  0.144142  0.779214  1
  Ti  Ti39  1  0.136408  0.812899  0.695912  1
  Ti  Ti40  1  0.259419  0.615493  0.694392  1
  Ti  Ti41  1  0.225716  0.277236  0.770041  1
  Ti  Ti42  1  0.237690  -0.083493  0.665840  1
  Ti  Ti43  1  0.518369  0.599298  0.717943  1
  Ti  Ti44  1  0.401935  0.271148  0.713615  1
  Ti  Ti45  1  0.445755  -0.063367  0.721287  1
  Ti  Ti46  1  0.721051  0.666104  0.740758  1
  Ti  Ti47  1  0.650369  0.259079  0.770461  1
  Ti  Ti48  1  0.692158  0.002060  0.744203  1
  Ti  Ti49  1  0.728324  0.426751  0.730858  1
  Ti  Ti50  1  0.767075  0.120366  0.753683  1
  Ti  Ti51  1  0.731664  0.772861  0.693551  1
  Ti  Ti52  1  0.898855  0.453465  0.682323  1
  Ti  Ti53  1  0.046608  0.095846  0.729085  1
  Ti  Ti54  1  0.932781  0.754294  0.725379  1
  Ti  Ti55  1  0.155436  0.400359  0.778559  1
  Ti  Ti56  1  0.152171  0.020912  0.792724  1
  Ti  Ti57  1  0.155035  0.711965  0.741362  1
  Ti  Ti58  1  0.271426  0.566001  0.760911  1
  Ti  Ti59  1  0.225616  0.224705  0.849042  1
  Ti  Ti60  1  0.229463  -0.099185  0.756980  1
  Ti  Ti61  1  0.474712  0.537576  0.800378  1
  Ti  Ti62  1  0.424719  0.219635  0.793535  1
  Ti  Ti63  1  0.401528  0.866574  0.798837  1
  Ti  Ti64  1  0.677135  0.540790  0.762539  1
  Ti  Ti65  1  0.648266  0.175973  0.831446  1
  Ti  Ti66  1  0.632151  0.891594  0.782522  1
  Ti  Ti67  1  0.736116  0.381186  0.810986  1
  Ti  Ti68  1  0.736589  0.048682  0.837119  1
  Ti  Ti69  1  0.731378  0.767115  0.785022  1
  Ti  Ti70  1  0.930809  0.402175  0.767188  1
  Ti  Ti71  1  0.906579  0.039192  0.790385  1
  Ti  Ti72  1  0.952400  0.700847  0.799855  1
  Ti  Ti73  1  0.147792  0.351893  0.846597  1
  Ti  Ti74  1  0.198986  -0.084909  0.847093  1
  Ti  Ti75  1  0.169760  0.649588  0.817502  1
  Ti  Ti76  1  0.257126  0.504332  0.831263  1
  Ti  Ti77  1  0.223626  0.092916  0.864487  1
  Ti  Ti78  1  0.193635  0.785964  0.806185  1
  Ti  Ti79  1  0.461746  0.487629  0.885548  1
  Ti  Ti80  1  0.418789  0.162791  0.868576  1
  Ti  Ti81  1  0.344643  0.813533  0.871277  1
  Ti  Ti82  1  0.666390  0.506178  0.843466  1
  Ti  Ti83  1  0.615124  0.108457  0.902400  1
  Ti  Ti84  1  0.607296  0.830106  0.853876  1
  Ti  Ti85  1  0.728274  0.283472  0.869823  1
  Ti  Ti86  1  0.762335  -0.059579  0.859565  1
  Ti  Ti87  1  0.747956  0.640125  0.824189  1
  Ti  Ti88  1  0.918691  0.339800  0.851785  1
  Ti  Ti89  1  0.023855  -0.006401  0.860689  1
  Ti  Ti90  1  -0.033421  0.651717  0.880026  1
  Ti  Ti91  1  0.135291  0.297825  0.916391  1
  Ti  Ti92  1  0.178584  0.883795  0.929875  1
  Ti  Ti93  1  0.180010  0.583428  0.897387  1
  Ti  Ti94  1  0.244972  0.445142  0.905722  1
  Ti  Ti95  1  0.180292  0.007623  0.926743  1
  Ti  Ti96  1  0.191395  0.713488  0.884823  1
  Ti  Ti97  1  0.410992  0.444714  0.965933  1
  Ti  Ti98  1  0.384248  0.097528  0.938403  1
  Ti  Ti99  1  0.549234  0.775767  0.927348  1
  Ti  Ti100  1  0.666164  0.410830  0.899825  1
  Ti  Ti101  1  0.604562  0.094640  0.984502  1
  Ti  Ti102  1  0.731708  0.728048  0.876598  1
  Ti  Ti103  1  0.708694  0.200953  0.934704  1
  Ti  Ti104  1  0.721048  0.866688  0.931320  1
  Ti  Ti105  1  0.762266  0.596279  0.905951  1
  Ti  Ti106  1  0.912387  0.275297  0.929970  1
  Ti  Ti107  1  0.944588  -0.057552  0.929699  1
  Ti  Ti108  1  -0.017852  0.604029  0.956888  1
  Ti  Ti109  1  0.213845  0.178905  0.934400  1
  Ti  Ti110  1  0.300766  0.777936  0.945386  1
  Ti  Ti111  1  0.194650  0.528233  0.974266  1
  Ti  Ti112  1  0.224649  0.370789  0.981516  1
  Ti  Ti113  1  0.103666  -0.061922  0.997929  1
  Ti  Ti114  1  0.183081  0.665146  0.968039  1
  Ti  Ti115  1  0.609800  0.417682  1.005092  1
  Ti  Ti116  1  0.260880  0.078229  0.999361  1
  Ti  Ti117  1  0.353410  0.771056  1.015083  1
  Ti  Ti118  1  0.725323  0.330794  0.959207  1
  Ti  Ti119  1  0.731554  0.004574  0.928666  1
  Ti  Ti120  1  0.735710  0.686878  0.958069  1
  Ti  Ti121  1  0.808548  0.242974  1.007981  1
  Ti  Ti122  1  0.623536  0.782486  1.001078  1
  Ti  Ti123  1  0.654806  0.502624  0.947110  1
  Ti  Ti124  1  0.082898  0.253212  0.993691  1
  Ti  Ti125  1  0.811070  -0.071165  0.998527  1
  Ti  Ti126  1  0.794273  0.582664  1.000484  1
  Nb  Nb127  1  -0.040555  0.675653  0.583843  1
  Nb  Nb128  1  0.931045  0.325222  0.592882  1
  Nb  Nb129  1  -0.013064  -0.000890  0.596200  1
  Nb  Nb130  1  0.453846  0.505339  0.589560  1
  Nb  Nb131  1  0.447593  0.166497  0.592607  1
  Nb  Nb132  1  0.457101  0.845295  0.593547  1
  Nb  Nb133  1  0.951568  0.645030  0.652182  1
  Nb  Nb134  1  -0.042442  0.313496  0.663823  1
  Nb  Nb135  1  0.949206  -0.017336  0.665745  1
  Nb  Nb136  1  0.435374  0.483377  0.660104  1
  Nb  Nb137  1  0.453704  0.148166  0.664148  1
  Nb  Nb138  1  0.454188  0.810422  0.662041  1
  Nb  Nb139  1  0.952054  0.591852  0.716753  1
  Nb  Nb140  1  0.948015  0.272213  0.732992  1
  Nb  Nb141  1  0.947416  -0.074956  0.729769  1
  Nb  Nb142  1  0.442126  0.430604  0.726397  1
  Nb  Nb143  1  0.462936  0.110219  0.733955  1
  Nb  Nb144  1  0.439246  0.761396  0.728333  1
  Nb  Nb145  1  -0.039761  0.548185  0.786118  1
  Nb  Nb146  1  -0.044386  0.214385  0.796940  1
  Nb  Nb147  1  0.937293  0.870271  0.794344  1
  Nb  Nb148  1  0.456345  0.381971  0.794130  1
  Nb  Nb149  1  0.456033  0.044774  0.793385  1
  Nb  Nb150  1  0.458599  0.704269  0.790163  1
  Nb  Nb151  1  -0.043401  0.501361  0.853572  1
  Nb  Nb152  1  -0.041079  0.160486  0.861229  1
  Nb  Nb153  1  -0.035698  0.817960  0.858849  1
  Nb  Nb154  1  0.449803  0.334604  0.862085  1
  Nb  Nb155  1  0.446611  -0.010589  0.856791  1
  Nb  Nb156  1  0.465504  0.655334  0.856337  1
  Nb  Nb157  1  0.948204  0.448213  0.919176  1
  Nb  Nb158  1  0.952659  0.105966  0.925297  1
  Nb  Nb159  1  -0.038663  0.783127  0.929779  1
  Nb  Nb160  1  0.455700  0.282594  0.928208  1
  Nb  Nb161  1  0.457435  -0.060413  0.923970  1
  Nb  Nb162  1  0.457090  0.621630  0.926821  1
  Nb  Nb163  1  0.946586  0.425122  0.989454  1
  Nb  Nb164  1  0.943478  0.091189  0.995783  1
  Nb  Nb165  1  -0.027373  0.766506  1.000840  1
  Nb  Nb166  1  0.450810  0.246491  0.995657  1
  Nb  Nb167  1  0.459437  -0.066385  0.994999  1
  Nb  Nb168  1  0.465145  0.607248  0.998526  1
