# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.85126854
_cell_length_b   13.72178136
_cell_length_c   50.20776206
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti189 Nb63'
_cell_volume   10390.7703268
_cell_formula_units_Z   63
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  0.830290  0.278670  0.299326  1
  Ti  Ti2  1  0.167228  0.959474  0.341511  1
  Ti  Ti3  1  0.138145  0.273166  0.280264  1
  Ti  Ti4  1  0.572785  0.240444  0.286530  1
  Ti  Ti5  1  0.947977  0.877436  0.251368  1
  Ti  Ti6  1  0.224077  0.560220  0.269255  1
  Ti  Ti7  1  0.478278  0.621967  0.340963  1
  Ti  Ti8  1  0.453654  0.911875  0.297876  1
  Ti  Ti9  1  0.866350  0.653983  0.315988  1
  Ti  Ti10  1  0.752701  0.159162  0.286984  1
  Ti  Ti11  1  0.029949  0.892745  0.322878  1
  Ti  Ti12  1  -0.025874  0.317907  0.300524  1
  Ti  Ti13  1  0.376959  0.407502  0.290156  1
  Ti  Ti14  1  0.692508  1.004399  0.273116  1
  Ti  Ti15  1  0.092739  0.737593  0.251241  1
  Ti  Ti16  1  0.303900  0.579641  0.315465  1
  Ti  Ti17  1  0.310500  0.995279  0.317924  1
  Ti  Ti18  1  0.695829  0.660984  0.292056  1
  Ti  Ti19  1  0.873352  0.970947  0.291171  1
  Ti  Ti20  1  0.135691  0.710453  0.300238  1
  Ti  Ti21  1  0.167535  0.141617  0.318726  1
  Ti  Ti22  1  0.538947  0.064197  0.300392  1
  Ti  Ti23  1  -0.023264  0.768733  0.296730  1
  Ti  Ti24  1  0.212077  0.396030  0.296005  1
  Ti  Ti25  1  0.511123  0.352082  0.332099  1
  Ti  Ti26  1  0.549104  0.760067  0.321086  1
  Ti  Ti27  1  0.808375  0.486535  0.303216  1
  Ti  Ti28  1  0.787545  0.140388  0.395883  1
  Ti  Ti29  1  0.175239  0.815764  0.384879  1
  Ti  Ti30  1  0.035650  0.160018  0.342773  1
  Ti  Ti31  1  0.425986  0.243890  0.319368  1
  Ti  Ti32  1  0.793911  0.837119  0.300372  1
  Ti  Ti33  1  0.084271  0.564838  0.304444  1
  Ti  Ti34  1  0.412731  0.493012  0.357210  1
  Ti  Ti35  1  0.368236  0.814709  0.331278  1
  Ti  Ti36  1  0.662467  0.585635  0.340986  1
  Ti  Ti37  1  0.586288  0.144373  0.406049  1
  Ti  Ti38  1  0.850468  0.826386  0.412896  1
  Ti  Ti39  1  0.902435  0.095855  0.331543  1
  Ti  Ti40  1  0.292313  0.188095  0.309650  1
  Ti  Ti41  1  0.623978  0.865192  0.292526  1
  Ti  Ti42  1  -0.016588  0.484924  0.321629  1
  Ti  Ti43  1  0.187491  0.456275  0.419398  1
  Ti  Ti44  1  0.209939  0.779627  0.334425  1
  Ti  Ti45  1  0.593168  0.457397  0.364681  1
  Ti  Ti46  1  0.729003  0.980463  0.413196  1
  Ti  Ti47  1  0.032219  0.559434  0.424348  1
  Ti  Ti48  1  0.031511  0.988001  0.367748  1
  Ti  Ti49  1  0.425584  0.054977  0.337770  1
  Ti  Ti50  1  0.721739  0.734397  0.335176  1
  Ti  Ti51  1  0.086347  0.335935  0.334652  1
  Ti  Ti52  1  0.467658  0.195581  0.365985  1
  Ti  Ti53  1  0.324905  0.683190  0.363158  1
  Ti  Ti54  1  0.683839  0.346036  0.325753  1
  Ti  Ti55  1  0.586620  0.977186  0.432464  1
  Ti  Ti56  1  -0.007628  0.722601  0.445751  1
  Ti  Ti57  1  -0.034182  0.126980  0.399671  1
  Ti  Ti58  1  0.445957  0.107848  0.405984  1
  Ti  Ti59  1  0.742958  0.750109  0.384003  1
  Ti  Ti60  1  0.055642  0.427620  0.382642  1
  Ti  Ti61  1  0.353159  0.328942  0.418257  1
  Ti  Ti62  1  0.310268  0.702829  0.416382  1
  Ti  Ti63  1  0.653570  0.444460  0.410223  1
  Ti  Ti64  1  0.428922  0.972610  0.441283  1
  Ti  Ti65  1  0.858615  0.655201  0.431276  1
  Ti  Ti66  1  0.892121  0.986986  0.395655  1
  Ti  Ti67  1  0.106343  0.162247  0.431036  1
  Ti  Ti68  1  0.421120  0.757123  0.451477  1
  Ti  Ti69  1  0.783875  0.439750  0.437992  1
  Ti  Ti70  1  0.223124  0.282347  0.441337  1
  Ti  Ti71  1  0.150952  0.657245  0.419110  1
  Ti  Ti72  1  0.480923  0.348158  0.391085  1
  Ti  Ti73  1  0.698371  0.804252  0.429691  1
  Ti  Ti74  1  0.071053  0.356590  0.425319  1
  Ti  Ti75  1  0.025070  0.850185  0.415126  1
  Ti  Ti76  1  0.289930  0.893651  0.439902  1
  Ti  Ti77  1  0.717088  0.609875  0.413024  1
  Ti  Ti78  1  0.047442  0.254894  0.385403  1
  Ti  Ti79  1  0.267247  0.079335  0.444646  1
  Ti  Ti80  1  0.321053  0.527591  0.408691  1
  Ti  Ti81  1  0.649447  0.276369  0.388278  1
  Ti  Ti82  1  0.546757  0.817744  0.446864  1
  Ti  Ti83  1  0.913751  0.473195  0.425257  1
  Ti  Ti84  1  0.771661  1.039059  0.520313  1
  Ti  Ti85  1  0.157159  0.979623  0.471217  1
  Ti  Ti86  1  0.578015  0.624336  0.439316  1
  Ti  Ti87  1  0.925106  0.290392  0.429134  1
  Ti  Ti88  1  0.177652  0.166435  0.480673  1
  Ti  Ti89  1  0.069179  0.810249  0.483092  1
  Ti  Ti90  1  0.427307  0.228524  0.497967  1
  Ti  Ti91  1  0.216527  0.936728  0.560201  1
  Ti  Ti92  1  0.614062  0.467392  0.528102  1
  Ti  Ti93  1  0.680714  0.944820  0.482368  1
  Ti  Ti94  1  0.116834  0.981735  0.416325  1
  Ti  Ti95  1  0.475584  0.537373  0.405756  1
  Ti  Ti96  1  0.780225  0.271996  0.425956  1
  Ti  Ti97  1  0.935781  0.255444  0.543119  1
  Ti  Ti98  1  0.943659  0.725827  0.493217  1
  Ti  Ti99  1  0.384454  0.171585  0.449394  1
  Ti  Ti100  1  0.506202  0.632515  0.490745  1
  Ti  Ti101  1  0.777030  0.369656  0.530425  1
  Ti  Ti102  1  0.824171  0.827241  0.462673  1
  Ti  Ti103  1  0.171281  0.813560  0.441593  1
  Ti  Ti104  1  0.437099  0.584749  0.452053  1
  Ti  Ti105  1  0.810823  0.311459  0.477921  1
  Ti  Ti106  1  0.115282  0.069696  0.522908  1
  Ti  Ti107  1  0.261912  0.290034  0.489701  1
  Ti  Ti108  1  0.522857  0.054389  0.475363  1
  Ti  Ti109  1  0.349574  0.764555  0.559474  1
  Ti  Ti110  1  0.753061  0.437591  0.580371  1
  Ti  Ti111  1  0.727479  0.742893  0.546018  1
  Ti  Ti112  1  0.107127  0.898437  0.520534  1
  Ti  Ti113  1  0.426415  0.552720  0.513793  1
  Ti  Ti114  1  0.816571  0.195919  0.513920  1
  Ti  Ti115  1  0.092847  0.154850  0.570113  1
  Ti  Ti116  1  0.036938  0.537865  0.539998  1
  Ti  Ti117  1  0.496500  0.224046  0.539242  1
  Ti  Ti118  1  0.210674  0.736513  0.539510  1
  Ti  Ti119  1  0.503850  0.382374  0.519317  1
  Ti  Ti120  1  0.505106  0.643152  0.543339  1
  Ti  Ti121  1  0.808774  0.852386  0.520179  1
  Ti  Ti122  1  0.201570  0.554322  0.541152  1
  Ti  Ti123  1  0.599836  0.098412  0.517138  1
  Ti  Ti124  1  -0.041815  0.065745  0.525279  1
  Ti  Ti125  1  0.863193  0.490631  0.548400  1
  Ti  Ti126  1  0.171350  0.217154  0.530121  1
  Ti  Ti127  1  0.345284  0.587930  0.554157  1
  Ti  Ti128  1  0.660354  0.251829  0.522797  1
  Ti  Ti129  1  0.680869  0.586403  0.551750  1
  Ti  Ti130  1  0.053727  0.709974  0.528758  1
  Ti  Ti131  1  0.348335  0.398715  0.533885  1
  Ti  Ti132  1  0.648204  0.941397  0.540753  1
  Ti  Ti133  1  0.940457  0.893511  0.523226  1
  Ti  Ti134  1  0.036159  0.356462  0.546223  1
  Ti  Ti135  1  0.401308  0.905863  0.575107  1
  Ti  Ti136  1  0.325931  0.636240  0.609140  1
  Ti  Ti137  1  0.681910  0.298977  0.634117  1
  Ti  Ti138  1  0.560811  0.770989  0.565163  1
  Ti  Ti139  1  0.930593  0.763257  0.565519  1
  Ti  Ti140  1  0.302778  0.476492  0.582516  1
  Ti  Ti141  1  0.591616  0.080791  0.577192  1
  Ti  Ti142  1  0.919685  0.952275  0.639203  1
  Ti  Ti143  1  0.929607  0.377735  0.588306  1
  Ti  Ti144  1  0.274876  0.069415  0.561663  1
  Ti  Ti145  1  0.126316  0.698376  0.651717  1
  Ti  Ti146  1  0.392022  0.339942  0.647028  1
  Ti  Ti147  1  0.464839  0.717505  0.601419  1
  Ti  Ti148  1  0.884854  0.660125  0.536934  1
  Ti  Ti149  1  0.196813  0.382936  0.534232  1
  Ti  Ti150  1  0.468182  0.049988  0.550614  1
  Ti  Ti151  1  0.750161  1.012450  0.643862  1
  Ti  Ti152  1  0.819557  0.332969  0.618188  1
  Ti  Ti153  1  0.048258  1.040693  0.636159  1
  Ti  Ti154  1  0.271717  0.496012  0.633821  1
  Ti  Ti155  1  0.632915  0.146362  0.624288  1
  Ti  Ti156  1  0.666041  0.495194  0.630443  1
  Ti  Ti157  1  0.919197  0.593046  0.585138  1
  Ti  Ti158  1  0.332543  0.211343  0.536403  1
  Ti  Ti159  1  0.550192  0.929388  0.586289  1
  Ti  Ti160  1  0.944642  0.777877  0.626340  1
  Ti  Ti161  1  -0.008789  0.217496  0.613164  1
  Ti  Ti162  1  0.282841  0.830207  0.604677  1
  Ti  Ti163  1  0.126860  0.501104  0.660414  1
  Ti  Ti164  1  0.512499  0.187535  0.653644  1
  Ti  Ti165  1  0.519782  0.629589  0.652559  1
  Ti  Ti166  1  -0.036213  0.615957  0.641300  1
  Ti  Ti167  1  0.236550  0.307893  0.654149  1
  Ti  Ti168  1  0.574494  1.005169  0.628337  1
  Ti  Ti169  1  0.824297  0.839232  0.665656  1
  Ti  Ti170  1  0.842696  0.142518  0.638899  1
  Ti  Ti171  1  0.177608  0.879653  0.648883  1
  Ti  Ti172  1  -0.025508  0.502349  0.684748  1
  Ti  Ti173  1  0.233651  0.151153  0.682498  1
  Ti  Ti174  1  0.432799  0.508528  0.645203  1
  Ti  Ti175  1  0.638057  0.702480  0.672871  1
  Ti  Ti176  1  0.041419  0.370632  0.644260  1
  Ti  Ti177  1  0.180197  1.032617  0.607313  1
  Ti  Ti178  1  0.640669  0.879276  0.663230  1
  Ti  Ti179  1  0.723533  0.189868  0.673390  1
  Ti  Ti180  1  0.035209  0.893930  0.669566  1
  Ti  Ti181  1  0.119073  0.346392  0.692318  1
  Ti  Ti182  1  0.384291  0.174613  0.678716  1
  Ti  Ti183  1  0.557334  0.354383  0.664544  1
  Ti  Ti184  1  0.884445  0.495266  0.631879  1
  Ti  Ti185  1  0.148146  0.175118  0.640460  1
  Ti  Ti186  1  0.556559  0.797840  0.628882  1
  Ti  Ti187  1  0.816281  0.650159  0.671783  1
  Ti  Ti188  1  0.863335  1.016890  0.685818  1
  Ti  Ti189  1  0.285571  0.678092  0.657973  1
  Nb  Nb190  1  0.633246  0.975714  0.354911  1
  Nb  Nb191  1  0.177782  0.926073  0.277225  1
  Nb  Nb192  1  0.049705  0.046719  0.279948  1
  Nb  Nb193  1  0.390713  0.149594  0.263572  1
  Nb  Nb194  1  0.858007  0.684755  0.253983  1
  Nb  Nb195  1  -0.030037  0.550340  0.257674  1
  Nb  Nb196  1  0.444898  0.632406  0.283259  1
  Nb  Nb197  1  0.306445  0.773783  0.277063  1
  Nb  Nb198  1  0.566447  0.501745  0.286085  1
  Nb  Nb199  1  0.537154  0.882404  0.374574  1
  Nb  Nb200  1  0.948144  0.792388  0.361930  1
  Nb  Nb201  1  0.785256  0.957194  0.348124  1
  Nb  Nb202  1  0.246742  0.186817  0.380286  1
  Nb  Nb203  1  0.390349  0.874277  0.387011  1
  Nb  Nb204  1  0.842991  0.481839  0.368861  1
  Nb  Nb205  1  0.215023  0.508365  0.356625  1
  Nb  Nb206  1  0.083922  0.654372  0.365073  1
  Nb  Nb207  1  0.677696  0.116964  0.343214  1
  Nb  Nb208  1  0.324229  0.845500  0.502310  1
  Nb  Nb209  1  0.937273  0.629519  0.370426  1
  Nb  Nb210  1  0.789809  0.079222  0.460432  1
  Nb  Nb211  1  0.262076  1.019244  0.384764  1
  Nb  Nb212  1  0.516719  0.729809  0.388180  1
  Nb  Nb213  1  0.848668  0.324886  0.364380  1
  Nb  Nb214  1  0.262172  0.335472  0.360714  1
  Nb  Nb215  1  0.162846  0.535486  0.479589  1
  Nb  Nb216  1  0.487243  0.336356  0.455642  1
  Nb  Nb217  1  0.247549  0.659196  0.483451  1
  Nb  Nb218  1  0.695142  0.535816  0.485101  1
  Nb  Nb219  1  0.751335  0.667533  0.484472  1
  Nb  Nb220  1  0.934073  0.985357  0.459901  1
  Nb  Nb221  1  0.315067  0.484633  0.473303  1
  Nb  Nb222  1  0.633796  0.201980  0.458041  1
  Nb  Nb223  1  0.000759  0.309295  0.485505  1
  Nb  Nb224  1  0.036810  0.460988  0.483003  1
  Nb  Nb225  1  0.465323  0.879199  0.510826  1
  Nb  Nb226  1  0.118485  0.616402  0.595359  1
  Nb  Nb227  1  0.610289  0.377141  0.465730  1
  Nb  Nb228  1  0.512257  0.489179  0.589243  1
  Nb  Nb229  1  0.877747  0.515844  0.489812  1
  Nb  Nb230  1  0.344390  1.011181  0.502946  1
  Nb  Nb231  1  0.611544  0.774531  0.499623  1
  Nb  Nb232  1  -0.024266  0.124447  0.467666  1
  Nb  Nb233  1  0.735984  0.199286  0.576221  1
  Nb  Nb234  1  0.010956  0.947050  0.582507  1
  Nb  Nb235  1  0.101346  0.451803  0.596132  1
  Nb  Nb236  1  0.434237  0.294487  0.591132  1
  Nb  Nb237  1  0.574651  0.325501  0.582632  1
  Nb  Nb238  1  0.733973  0.675380  0.608178  1
  Nb  Nb239  1  0.212162  0.299645  0.593569  1
  Nb  Nb240  1  0.374461  1.025464  0.625928  1
  Nb  Nb241  1  0.795548  0.974564  0.582584  1
  Nb  Nb242  1  0.879924  0.091307  0.579755  1
  Nb  Nb243  1  0.110808  0.786439  0.590060  1
  Nb  Nb244  1  0.894278  0.306907  0.676386  1
  Nb  Nb245  1  0.351076  0.181325  0.602040  1
  Nb  Nb246  1  0.306840  0.441508  0.695658  1
  Nb  Nb247  1  0.765286  0.428800  0.682274  1
  Nb  Nb248  1  0.003054  0.165984  0.684976  1
  Nb  Nb249  1  0.374647  0.901191  0.653751  1
  Nb  Nb250  1  0.754787  0.825887  0.600108  1
  Nb  Nb251  1  0.630017  0.059494  0.695862  1
  Nb  Nb252  1  0.019379  0.717408  0.697001  1
