# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.07723202
_cell_length_b   20.25488937
_cell_length_c   43.41797434
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.45453941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti252 Nb84'
_cell_volume   15721.1019664
_cell_formula_units_Z   84
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  0.286179  0.553363  0.364008  1
  Ti  Ti2  1  0.563408  0.565704  0.393028  1
  Ti  Ti3  1  0.917500  0.599705  0.373862  1
  Ti  Ti4  1  0.286656  0.044947  0.364280  1
  Ti  Ti5  1  0.565091  0.065771  0.393076  1
  Ti  Ti6  1  0.914998  0.100332  0.376809  1
  Ti  Ti7  1  0.192703  0.582084  0.399340  1
  Ti  Ti8  1  0.483908  0.530296  0.436653  1
  Ti  Ti9  1  0.870034  0.487384  0.387312  1
  Ti  Ti10  1  0.193011  0.085933  0.399093  1
  Ti  Ti11  1  0.487607  0.031269  0.437766  1
  Ti  Ti12  1  0.866694  0.986566  0.390335  1
  Ti  Ti13  1  0.035605  0.502563  0.390951  1
  Ti  Ti14  1  0.403843  0.484918  0.383899  1
  Ti  Ti15  1  0.691996  0.472713  0.398216  1
  Ti  Ti16  1  0.029715  0.002300  0.391862  1
  Ti  Ti17  1  0.407520  0.987252  0.384528  1
  Ti  Ti18  1  0.702290  0.977045  0.401152  1
  Ti  Ti19  1  0.098365  0.301563  0.404043  1
  Ti  Ti20  1  0.399712  0.317626  0.387383  1
  Ti  Ti21  1  0.795837  0.376374  0.387948  1
  Ti  Ti22  1  0.098808  0.803506  0.402708  1
  Ti  Ti23  1  0.402038  0.819194  0.386648  1
  Ti  Ti24  1  0.794122  0.873823  0.385445  1
  Ti  Ti25  1  0.326820  0.292657  0.438510  1
  Ti  Ti26  1  0.693360  0.292005  0.380807  1
  Ti  Ti27  1  -0.013168  0.376986  0.380359  1
  Ti  Ti28  1  0.322381  0.789608  0.435447  1
  Ti  Ti29  1  0.691726  0.788912  0.378992  1
  Ti  Ti30  1  -0.016041  0.875702  0.380162  1
  Ti  Ti31  1  0.217207  0.218378  0.399636  1
  Ti  Ti32  1  0.546582  0.229036  0.387591  1
  Ti  Ti33  1  0.852512  0.243216  0.371815  1
  Ti  Ti34  1  0.216519  0.715434  0.399583  1
  Ti  Ti35  1  0.545702  0.730716  0.386428  1
  Ti  Ti36  1  0.850958  0.740750  0.369924  1
  Ti  Ti37  1  0.306956  0.518926  0.429002  1
  Ti  Ti38  1  0.617861  0.523115  0.451780  1
  Ti  Ti39  1  0.931699  0.539221  0.432730  1
  Ti  Ti40  1  0.303277  0.019444  0.429570  1
  Ti  Ti41  1  0.621003  0.024205  0.452236  1
  Ti  Ti42  1  0.926413  0.041466  0.435938  1
  Ti  Ti43  1  0.119485  0.529470  0.445323  1
  Ti  Ti44  1  0.398926  0.489459  0.477690  1
  Ti  Ti45  1  0.776630  0.500830  0.441459  1
  Ti  Ti46  1  0.118073  0.028684  0.444126  1
  Ti  Ti47  1  0.394702  0.985967  0.476689  1
  Ti  Ti48  1  0.785863  0.007860  0.449175  1
  Ti  Ti49  1  0.030772  0.419787  0.434468  1
  Ti  Ti50  1  0.382266  0.408282  0.430028  1
  Ti  Ti51  1  0.706030  0.401512  0.452059  1
  Ti  Ti52  1  0.026553  0.919987  0.434378  1
  Ti  Ti53  1  0.381040  0.909674  0.428260  1
  Ti  Ti54  1  0.710116  0.905486  0.451167  1
  Ti  Ti55  1  0.058685  0.302079  0.458182  1
  Ti  Ti56  1  0.465182  0.272962  0.439144  1
  Ti  Ti57  1  0.769396  0.288140  0.428521  1
  Ti  Ti58  1  0.057606  0.802101  0.456686  1
  Ti  Ti59  1  0.462259  0.775191  0.440056  1
  Ti  Ti60  1  0.767249  0.786785  0.426432  1
  Ti  Ti61  1  0.199667  0.243494  0.454163  1
  Ti  Ti62  1  0.622639  0.260627  0.436399  1
  Ti  Ti63  1  0.921650  0.289785  0.415081  1
  Ti  Ti64  1  0.197433  0.744645  0.453353  1
  Ti  Ti65  1  0.619695  0.758883  0.434565  1
  Ti  Ti66  1  0.918332  0.786944  0.413144  1
  Ti  Ti67  1  0.199308  0.119228  0.455370  1
  Ti  Ti68  1  0.542432  0.154744  0.437116  1
  Ti  Ti69  1  0.864693  0.175615  0.424355  1
  Ti  Ti70  1  0.201405  0.618491  0.454446  1
  Ti  Ti71  1  0.542162  0.656527  0.436316  1
  Ti  Ti72  1  0.865521  0.670596  0.421900  1
  Ti  Ti73  1  0.258328  0.503568  0.483724  1
  Ti  Ti74  1  0.587335  0.494763  0.511023  1
  Ti  Ti75  1  0.861849  0.531995  0.513344  1
  Ti  Ti76  1  0.248881  0.007424  0.483963  1
  Ti  Ti77  1  0.578877  0.999323  0.508525  1
  Ti  Ti78  1  0.868000  0.023386  0.507698  1
  Ti  Ti79  1  0.030407  0.494429  0.480306  1
  Ti  Ti80  1  0.329863  0.450978  0.528987  1
  Ti  Ti81  1  0.722837  0.484580  0.498091  1
  Ti  Ti82  1  0.027596  0.991836  0.480001  1
  Ti  Ti83  1  0.329693  0.944447  0.524376  1
  Ti  Ti84  1  0.720545  0.984209  0.501295  1
  Ti  Ti85  1  0.001339  0.451841  0.523470  1
  Ti  Ti86  1  0.350504  0.372004  0.483085  1
  Ti  Ti87  1  0.672841  0.382947  0.513089  1
  Ti  Ti88  1  0.004923  0.952131  0.524957  1
  Ti  Ti89  1  0.354271  0.859318  0.478872  1
  Ti  Ti90  1  0.672236  0.883310  0.509389  1
  Ti  Ti91  1  0.019938  0.306409  0.506215  1
  Ti  Ti92  1  0.399057  0.258472  0.491732  1
  Ti  Ti93  1  0.721120  0.280743  0.482151  1
  Ti  Ti94  1  0.022890  0.811841  0.505846  1
  Ti  Ti95  1  0.407301  0.750353  0.494579  1
  Ti  Ti96  1  0.717868  0.780186  0.479489  1
  Ti  Ti97  1  0.163597  0.215807  0.503826  1
  Ti  Ti98  1  0.543954  0.227270  0.486195  1
  Ti  Ti99  1  0.867961  0.240777  0.471894  1
  Ti  Ti100  1  0.160527  0.714914  0.502250  1
  Ti  Ti101  1  0.548224  0.727955  0.486490  1
  Ti  Ti102  1  0.861526  0.732959  0.469275  1
  Ti  Ti103  1  0.155220  0.078424  0.508348  1
  Ti  Ti104  1  0.509804  0.098386  0.488251  1
  Ti  Ti105  1  0.856632  0.110350  0.476184  1
  Ti  Ti106  1  0.156373  0.574334  0.505128  1
  Ti  Ti107  1  0.513855  0.597701  0.486457  1
  Ti  Ti108  1  0.860200  0.595596  0.472519  1
  Ti  Ti109  1  0.143429  0.508858  0.544998  1
  Ti  Ti110  1  0.465955  0.534763  0.530597  1
  Ti  Ti111  1  0.798860  0.517587  0.557105  1
  Ti  Ti112  1  0.147958  0.001620  0.545123  1
  Ti  Ti113  1  0.465540  0.029311  0.537021  1
  Ti  Ti114  1  0.805110  0.018755  0.553908  1
  Ti  Ti115  1  0.953265  0.417084  0.566353  1
  Ti  Ti116  1  0.271798  0.428025  0.575061  1
  Ti  Ti117  1  0.628844  0.430231  0.566775  1
  Ti  Ti118  1  0.954461  0.915191  0.566120  1
  Ti  Ti119  1  0.284281  0.929190  0.572715  1
  Ti  Ti120  1  0.631729  0.934980  0.561243  1
  Ti  Ti121  1  -0.016132  0.271416  0.551768  1
  Ti  Ti122  1  0.312912  0.292367  0.532275  1
  Ti  Ti123  1  0.625858  0.291278  0.581677  1
  Ti  Ti124  1  -0.012101  0.771807  0.550787  1
  Ti  Ti125  1  0.315262  0.800135  0.530662  1
  Ti  Ti126  1  0.628349  0.761406  0.580664  1
  Ti  Ti127  1  0.921226  0.234373  0.589791  1
  Ti  Ti128  1  0.273176  0.230126  0.572246  1
  Ti  Ti129  1  0.656293  0.266680  0.531603  1
  Ti  Ti130  1  0.915493  0.736987  0.585236  1
  Ti  Ti131  1  0.276030  0.734931  0.568872  1
  Ti  Ti132  1  0.659635  0.768519  0.530020  1
  Ti  Ti133  1  0.130650  0.189615  0.553049  1
  Ti  Ti134  1  0.491535  0.193950  0.533536  1
  Ti  Ti135  1  0.827948  0.207737  0.520193  1
  Ti  Ti136  1  0.131594  0.692341  0.551580  1
  Ti  Ti137  1  0.496922  0.686387  0.534533  1
  Ti  Ti138  1  0.823894  0.701883  0.517585  1
  Ti  Ti139  1  0.112200  0.147791  0.600231  1
  Ti  Ti140  1  0.427430  0.168127  0.574620  1
  Ti  Ti141  1  0.790792  0.182422  0.566470  1
  Ti  Ti142  1  0.115930  0.639805  0.594837  1
  Ti  Ti143  1  0.423656  0.668144  0.573440  1
  Ti  Ti144  1  0.795567  0.677707  0.565289  1
  Ti  Ti145  1  0.111394  0.499838  0.595750  1
  Ti  Ti146  1  0.412559  0.463460  0.622642  1
  Ti  Ti147  1  0.698011  0.450475  0.627333  1
  Ti  Ti148  1  0.101306  0.010407  0.594317  1
  Ti  Ti149  1  0.400999  0.961728  0.635481  1
  Ti  Ti150  1  0.678569  0.947096  0.632080  1
  Ti  Ti151  1  0.927458  0.423748  0.616638  1
  Ti  Ti152  1  0.213651  0.421120  0.633000  1
  Ti  Ti153  1  0.558518  0.408659  0.611433  1
  Ti  Ti154  1  0.909873  0.927450  0.613887  1
  Ti  Ti155  1  0.201688  0.929047  0.624785  1
  Ti  Ti156  1  0.568648  0.899052  0.606084  1
  Ti  Ti157  1  0.918421  0.315856  0.633095  1
  Ti  Ti158  1  0.263447  0.329689  0.605074  1
  Ti  Ti159  1  0.566282  0.308315  0.641050  1
  Ti  Ti160  1  0.915023  0.819206  0.629924  1
  Ti  Ti161  1  0.265468  0.834029  0.603506  1
  Ti  Ti162  1  0.571614  0.796350  0.638997  1
  Ti  Ti163  1  0.869734  0.205856  0.643477  1
  Ti  Ti164  1  0.252050  0.213436  0.625648  1
  Ti  Ti165  1  0.561283  0.214616  0.597385  1
  Ti  Ti166  1  0.866594  0.708285  0.638102  1
  Ti  Ti167  1  0.269657  0.709813  0.620743  1
  Ti  Ti168  1  0.542413  0.704783  0.604489  1
  Ti  Ti169  1  0.011577  0.186429  0.631202  1
  Ti  Ti170  1  0.397165  0.137956  0.622969  1
  Ti  Ti171  1  0.752118  0.140962  0.610134  1
  Ti  Ti172  1  0.013081  0.698537  0.623526  1
  Ti  Ti173  1  0.412395  0.629683  0.622798  1
  Ti  Ti174  1  0.753448  0.644742  0.609773  1
  Ti  Ti175  1  0.072229  0.090389  0.654264  1
  Ti  Ti176  1  0.444011  0.992651  0.587133  1
  Ti  Ti177  1  0.769491  0.995567  0.604186  1
  Ti  Ti178  1  0.070819  0.592360  0.647376  1
  Ti  Ti179  1  0.459138  0.510453  0.580422  1
  Ti  Ti180  1  0.788839  0.497194  0.608410  1
  Ti  Ti181  1  0.062413  0.461522  0.640996  1
  Ti  Ti182  1  0.346990  0.427922  0.668087  1
  Ti  Ti183  1  0.742626  0.479069  0.692358  1
  Ti  Ti184  1  0.050746  0.964628  0.637948  1
  Ti  Ti185  1  0.299758  0.911565  0.669588  1
  Ti  Ti186  1  0.710606  0.972655  0.694701  1
  Ti  Ti187  1  0.833680  0.414103  0.658992  1
  Ti  Ti188  1  0.145260  0.419078  0.687229  1
  Ti  Ti189  1  0.494082  0.401983  0.673883  1
  Ti  Ti190  1  0.813874  0.926890  0.658039  1
  Ti  Ti191  1  0.157167  0.913766  0.679145  1
  Ti  Ti192  1  0.530217  0.897075  0.668211  1
  Ti  Ti193  1  0.873048  0.281142  0.687261  1
  Ti  Ti194  1  0.234337  0.326081  0.669890  1
  Ti  Ti195  1  0.564924  0.253822  0.696081  1
  Ti  Ti196  1  0.877096  0.798662  0.685933  1
  Ti  Ti197  1  0.232558  0.800627  0.660467  1
  Ti  Ti198  1  0.568466  0.750935  0.696855  1
  Ti  Ti199  1  0.767526  0.190685  0.687261  1
  Ti  Ti200  1  0.204644  0.200064  0.673821  1
  Ti  Ti201  1  0.523448  0.191599  0.653333  1
  Ti  Ti202  1  0.780143  0.680573  0.685284  1
  Ti  Ti203  1  0.164842  0.686385  0.649666  1
  Ti  Ti204  1  0.515385  0.674761  0.663158  1
  Ti  Ti205  1  -0.018099  0.161683  0.689898  1
  Ti  Ti206  1  0.366096  0.127185  0.675149  1
  Ti  Ti207  1  0.660570  0.187997  0.644093  1
  Ti  Ti208  1  -0.038760  0.686601  0.680097  1
  Ti  Ti209  1  0.342496  0.654472  0.669527  1
  Ti  Ti210  1  0.654909  0.686562  0.645461  1
  Ti  Ti211  1  0.042328  0.997005  0.691995  1
  Ti  Ti212  1  0.410825  0.986729  0.690751  1
  Ti  Ti213  1  0.725227  0.060461  0.654178  1
  Ti  Ti214  1  0.050584  0.520051  0.695256  1
  Ti  Ti215  1  0.414753  0.538276  0.671055  1
  Ti  Ti216  1  0.732560  0.569533  0.655052  1
  Ti  Ti217  1  -0.036221  0.420538  0.678352  1
  Ti  Ti218  1  0.279345  0.398251  0.721352  1
  Ti  Ti219  1  0.546591  0.485642  0.739811  1
  Ti  Ti220  1  0.940764  0.915146  0.675027  1
  Ti  Ti221  1  0.231432  0.849467  0.720833  1
  Ti  Ti222  1  0.553083  0.974446  0.732271  1
  Ti  Ti223  1  0.859598  0.391344  0.718811  1
  Ti  Ti224  1  0.178597  0.335776  0.733619  1
  Ti  Ti225  1  0.503107  0.358454  0.732125  1
  Ti  Ti226  1  0.848426  0.899547  0.720987  1
  Ti  Ti227  1  0.122195  0.943804  0.740136  1
  Ti  Ti228  1  0.491371  0.874581  0.724023  1
  Ti  Ti229  1  0.865826  0.217648  0.732648  1
  Ti  Ti230  1  0.243951  0.208512  0.724435  1
  Ti  Ti231  1  0.576903  0.207002  0.749358  1
  Ti  Ti232  1  0.868491  0.719150  0.730188  1
  Ti  Ti233  1  0.228493  0.710175  0.703972  1
  Ti  Ti234  1  0.543861  0.747538  0.753531  1
  Ti  Ti235  1  0.726439  0.169289  0.744228  1
  Ti  Ti236  1  0.104669  0.158077  0.720792  1
  Ti  Ti237  1  0.492063  0.142348  0.715921  1
  Ti  Ti238  1  0.733106  0.659627  0.743844  1
  Ti  Ti239  1  0.088213  0.646071  0.698186  1
  Ti  Ti240  1  0.528078  0.634945  0.724858  1
  Ti  Ti241  1  0.026359  0.073123  0.739904  1
  Ti  Ti242  1  0.365616  0.094993  0.730689  1
  Ti  Ti243  1  0.648894  0.143022  0.698761  1
  Ti  Ti244  1  0.006610  0.628727  0.739061  1
  Ti  Ti245  1  0.394047  0.603394  0.721964  1
  Ti  Ti246  1  0.658071  0.640422  0.700526  1
  Ti  Ti247  1  -0.018260  0.939893  0.736832  1
  Ti  Ti248  1  0.340193  0.932540  0.728961  1
  Ti  Ti249  1  0.675294  0.039612  0.740441  1
  Ti  Ti250  1  0.046846  0.438787  0.734743  1
  Ti  Ti251  1  0.408883  0.463117  0.721033  1
  Ti  Ti252  1  0.687833  0.530073  0.739544  1
  Nb  Nb253  1  0.039436  0.167025  0.411123  1
  Nb  Nb254  1  0.384921  0.153704  0.399489  1
  Nb  Nb255  1  0.730644  0.123319  0.378167  1
  Nb  Nb256  1  0.040804  0.666626  0.409196  1
  Nb  Nb257  1  0.386556  0.654332  0.400823  1
  Nb  Nb258  1  0.729850  0.621171  0.377504  1
  Nb  Nb259  1  0.211823  0.407705  0.400535  1
  Nb  Nb260  1  0.558289  0.395267  0.403489  1
  Nb  Nb261  1  0.889197  0.399868  0.454298  1
  Nb  Nb262  1  0.209524  0.908700  0.402173  1
  Nb  Nb263  1  0.562350  0.896978  0.402265  1
  Nb  Nb264  1  0.886611  0.893560  0.454115  1
  Nb  Nb265  1  0.023549  0.157004  0.462316  1
  Nb  Nb266  1  0.366490  0.142571  0.449987  1
  Nb  Nb267  1  0.718135  0.136504  0.428282  1
  Nb  Nb268  1  0.022575  0.661194  0.460452  1
  Nb  Nb269  1  0.366087  0.643779  0.451537  1
  Nb  Nb270  1  0.718268  0.634811  0.427723  1
  Nb  Nb271  1  0.198373  0.397947  0.452544  1
  Nb  Nb272  1  0.544983  0.389731  0.454897  1
  Nb  Nb273  1  0.856225  0.375299  0.501400  1
  Nb  Nb274  1  0.195874  0.898373  0.454674  1
  Nb  Nb275  1  0.546655  0.889585  0.453253  1
  Nb  Nb276  1  0.858589  0.867281  0.501857  1
  Nb  Nb277  1  -0.000388  0.132377  0.514088  1
  Nb  Nb278  1  0.338148  0.133980  0.501834  1
  Nb  Nb279  1  0.692067  0.135789  0.481082  1
  Nb  Nb280  1  -0.001318  0.636686  0.512057  1
  Nb  Nb281  1  0.332026  0.636360  0.502966  1
  Nb  Nb282  1  0.692944  0.633843  0.480675  1
  Nb  Nb283  1  0.178539  0.374688  0.504693  1
  Nb  Nb284  1  0.511351  0.375063  0.506258  1
  Nb  Nb285  1  0.809191  0.361675  0.550534  1
  Nb  Nb286  1  0.176465  0.872957  0.507052  1
  Nb  Nb287  1  0.511592  0.876490  0.504749  1
  Nb  Nb288  1  0.808248  0.857813  0.549977  1
  Nb  Nb289  1  -0.034209  0.095569  0.561638  1
  Nb  Nb290  1  0.299896  0.095699  0.548311  1
  Nb  Nb291  1  0.665513  0.118152  0.531631  1
  Nb  Nb292  1  -0.030926  0.595263  0.559850  1
  Nb  Nb293  1  0.297607  0.596574  0.550358  1
  Nb  Nb294  1  0.664383  0.614114  0.531428  1
  Nb  Nb295  1  0.135476  0.354315  0.553292  1
  Nb  Nb296  1  0.462873  0.352334  0.553097  1
  Nb  Nb297  1  0.770702  0.324564  0.596295  1
  Nb  Nb298  1  0.134816  0.850096  0.557632  1
  Nb  Nb299  1  0.471298  0.847011  0.551919  1
  Nb  Nb300  1  0.761625  0.827995  0.594876  1
  Nb  Nb301  1  0.922041  0.068530  0.608458  1
  Nb  Nb302  1  0.264896  0.064914  0.597888  1
  Nb  Nb303  1  0.613621  0.083243  0.574980  1
  Nb  Nb304  1  0.931640  0.568479  0.607772  1
  Nb  Nb305  1  0.268214  0.563322  0.599979  1
  Nb  Nb306  1  0.617700  0.581995  0.576474  1
  Nb  Nb307  1  0.092986  0.324384  0.600495  1
  Nb  Nb308  1  0.420312  0.318736  0.599233  1
  Nb  Nb309  1  0.728209  0.307533  0.646111  1
  Nb  Nb310  1  0.089943  0.823489  0.604591  1
  Nb  Nb311  1  0.423149  0.819650  0.598167  1
  Nb  Nb312  1  0.734529  0.804709  0.645165  1
  Nb  Nb313  1  0.883801  0.066479  0.660873  1
  Nb  Nb314  1  0.233627  0.056334  0.650608  1
  Nb  Nb315  1  0.561571  0.060932  0.621880  1
  Nb  Nb316  1  0.895143  0.566539  0.659846  1
  Nb  Nb317  1  0.240491  0.546724  0.653253  1
  Nb  Nb318  1  0.574000  0.561046  0.626339  1
  Nb  Nb319  1  0.074886  0.299258  0.651551  1
  Nb  Nb320  1  0.394360  0.290562  0.651365  1
  Nb  Nb321  1  0.673465  0.354325  0.691113  1
  Nb  Nb322  1  0.064808  0.810363  0.657667  1
  Nb  Nb323  1  0.401408  0.797286  0.650018  1
  Nb  Nb324  1  0.692499  0.825483  0.695018  1
  Nb  Nb325  1  0.858121  0.060500  0.710690  1
  Nb  Nb326  1  0.211281  0.044396  0.701004  1
  Nb  Nb327  1  0.549037  0.043192  0.671795  1
  Nb  Nb328  1  0.879534  0.552677  0.710386  1
  Nb  Nb329  1  0.220073  0.541758  0.704875  1
  Nb  Nb330  1  0.574854  0.510369  0.673071  1
  Nb  Nb331  1  0.036141  0.292251  0.700902  1
  Nb  Nb332  1  0.383736  0.273794  0.702448  1
  Nb  Nb333  1  0.693915  0.335536  0.739595  1
  Nb  Nb334  1  0.048848  0.799022  0.709150  1
  Nb  Nb335  1  0.391955  0.774210  0.700209  1
  Nb  Nb336  1  0.691328  0.831506  0.744707  1
