# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.36980831
_cell_length_b   13.81865185
_cell_length_c   48.51719580
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.51807447
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti216 Nb72'
_cell_volume   11723.0403047
_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  0.317366  0.591259  0.353642  1
  Ti  Ti2  1  -0.013554  0.593088  0.354810  1
  Ti  Ti3  1  0.241979  0.495796  0.424725  1
  Ti  Ti4  1  0.652344  0.595736  0.354177  1
  Ti  Ti5  1  0.907366  0.497927  0.426210  1
  Ti  Ti6  1  0.298133  0.705210  0.310646  1
  Ti  Ti7  1  0.574589  0.498442  0.425418  1
  Ti  Ti8  1  0.963329  0.710580  0.310711  1
  Ti  Ti9  1  0.631966  0.707090  0.309787  1
  Ti  Ti10  1  0.242800  0.554836  0.315816  1
  Ti  Ti11  1  0.915469  0.554781  0.317020  1
  Ti  Ti12  1  0.210586  0.518190  0.369282  1
  Ti  Ti13  1  0.582420  0.553227  0.316660  1
  Ti  Ti14  1  0.877809  0.518736  0.370115  1
  Ti  Ti15  1  0.016117  0.443942  0.392184  1
  Ti  Ti16  1  0.545757  0.518611  0.369496  1
  Ti  Ti17  1  0.682390  0.445434  0.391169  1
  Ti  Ti18  1  0.352133  0.440758  0.391323  1
  Ti  Ti19  1  0.109056  0.541448  0.317658  1
  Ti  Ti20  1  0.779318  0.542571  0.317695  1
  Ti  Ti21  1  0.115532  0.431867  0.358569  1
  Ti  Ti22  1  0.445934  0.541577  0.318065  1
  Ti  Ti23  1  0.782226  0.433965  0.358205  1
  Ti  Ti24  1  0.130568  0.229704  0.374540  1
  Ti  Ti25  1  0.450659  0.433885  0.358918  1
  Ti  Ti26  1  0.799140  0.230327  0.374209  1
  Ti  Ti27  1  0.466901  0.227694  0.372501  1
  Ti  Ti28  1  0.139165  0.022282  0.363208  1
  Ti  Ti29  1  0.806345  0.022867  0.363215  1
  Ti  Ti30  1  0.153882  0.330942  0.314096  1
  Ti  Ti31  1  0.471740  0.021777  0.361919  1
  Ti  Ti32  1  0.818295  0.334526  0.313811  1
  Ti  Ti33  1  0.198836  0.132169  0.329604  1
  Ti  Ti34  1  0.486224  0.332451  0.314872  1
  Ti  Ti35  1  0.868264  0.133663  0.329274  1
  Ti  Ti36  1  0.535479  0.130382  0.328267  1
  Ti  Ti37  1  0.233162  0.899200  0.403583  1
  Ti  Ti38  1  0.899981  0.900136  0.404168  1
  Ti  Ti39  1  0.352601  0.052208  0.329465  1
  Ti  Ti40  1  0.565394  0.897646  0.403635  1
  Ti  Ti41  1  0.023067  0.051864  0.330003  1
  Ti  Ti42  1  0.282947  0.995890  0.368218  1
  Ti  Ti43  1  0.689550  0.049374  0.330272  1
  Ti  Ti44  1  0.948953  0.998403  0.368467  1
  Ti  Ti45  1  0.614781  0.996091  0.368115  1
  Ti  Ti46  1  0.242685  0.806918  0.359543  1
  Ti  Ti47  1  0.908837  0.808309  0.360101  1
  Ti  Ti48  1  0.241898  0.663391  0.398606  1
  Ti  Ti49  1  0.576866  0.807954  0.359268  1
  Ti  Ti50  1  0.907935  0.665592  0.399808  1
  Ti  Ti51  1  0.232592  0.931938  0.318472  1
  Ti  Ti52  1  0.573824  0.667492  0.399489  1
  Ti  Ti53  1  0.895862  0.936234  0.318695  1
  Ti  Ti54  1  0.565736  0.932114  0.317808  1
  Ti  Ti55  1  0.142803  0.273852  0.476137  1
  Ti  Ti56  1  0.802027  0.275559  0.477152  1
  Ti  Ti57  1  0.944660  0.204383  0.508980  1
  Ti  Ti58  1  0.479288  0.272159  0.477090  1
  Ti  Ti59  1  0.629539  0.202786  0.506052  1
  Ti  Ti60  1  0.147451  0.408384  0.409284  1
  Ti  Ti61  1  0.291550  0.201033  0.506602  1
  Ti  Ti62  1  0.815100  0.411654  0.408453  1
  Ti  Ti63  1  0.484107  0.409474  0.409187  1
  Ti  Ti64  1  0.055875  0.311161  0.429424  1
  Ti  Ti65  1  0.725155  0.315050  0.428144  1
  Ti  Ti66  1  0.021492  0.207365  0.466871  1
  Ti  Ti67  1  0.392733  0.312265  0.428644  1
  Ti  Ti68  1  0.685653  0.213619  0.461524  1
  Ti  Ti69  1  -0.014643  0.018856  0.507522  1
  Ti  Ti70  1  0.354537  0.213420  0.463313  1
  Ti  Ti71  1  0.647557  0.025254  0.507386  1
  Ti  Ti72  1  0.316607  0.021032  0.507480  1
  Ti  Ti73  1  0.101543  0.097439  0.411182  1
  Ti  Ti74  1  0.769141  0.098384  0.410967  1
  Ti  Ti75  1  0.058556  0.990461  0.453318  1
  Ti  Ti76  1  0.435309  0.097846  0.409445  1
  Ti  Ti77  1  0.723353  0.995095  0.453537  1
  Ti  Ti78  1  0.051265  0.815307  0.497779  1
  Ti  Ti79  1  0.390865  0.995355  0.453364  1
  Ti  Ti80  1  0.719109  0.820049  0.498677  1
  Ti  Ti81  1  0.386469  0.816786  0.498556  1
  Ti  Ti82  1  0.950926  0.741415  0.498505  1
  Ti  Ti83  1  0.619234  0.745492  0.495098  1
  Ti  Ti84  1  0.078025  0.936572  0.402973  1
  Ti  Ti85  1  0.285669  0.741298  0.497164  1
  Ti  Ti86  1  0.744826  0.937502  0.403341  1
  Ti  Ti87  1  0.018387  0.849472  0.448110  1
  Ti  Ti88  1  0.412081  0.935648  0.403246  1
  Ti  Ti89  1  0.687941  0.847463  0.449176  1
  Ti  Ti90  1  0.357600  0.846463  0.448714  1
  Ti  Ti91  1  0.178252  0.376036  0.510123  1
  Ti  Ti92  1  0.841130  0.384364  0.508583  1
  Ti  Ti93  1  0.185879  0.813264  0.436532  1
  Ti  Ti94  1  0.511134  0.377028  0.510582  1
  Ti  Ti95  1  0.852123  0.816070  0.437623  1
  Ti  Ti96  1  0.133664  0.584986  0.496259  1
  Ti  Ti97  1  0.518541  0.814484  0.438179  1
  Ti  Ti98  1  0.798634  0.589704  0.496021  1
  Ti  Ti99  1  0.464621  0.587280  0.497303  1
  Ti  Ti100  1  0.213162  0.385495  0.457759  1
  Ti  Ti101  1  0.880722  0.380415  0.457625  1
  Ti  Ti102  1  0.131524  0.213897  0.525391  1
  Ti  Ti103  1  0.546386  0.386677  0.458211  1
  Ti  Ti104  1  0.797211  0.215546  0.526534  1
  Ti  Ti105  1  0.170805  0.699639  0.466917  1
  Ti  Ti106  1  0.463168  0.215456  0.526078  1
  Ti  Ti107  1  0.838440  0.697891  0.467026  1
  Ti  Ti108  1  0.504742  0.693188  0.466398  1
  Ti  Ti109  1  0.952682  0.729611  0.580977  1
  Ti  Ti110  1  0.618349  0.732691  0.580617  1
  Ti  Ti111  1  0.928323  0.627933  0.618170  1
  Ti  Ti112  1  0.288271  0.727898  0.582610  1
  Ti  Ti113  1  0.594238  0.630767  0.617784  1
  Ti  Ti114  1  -0.023203  0.893424  0.548762  1
  Ti  Ti115  1  0.260807  0.624634  0.619889  1
  Ti  Ti116  1  0.641522  0.897548  0.549124  1
  Ti  Ti117  1  0.309044  0.896601  0.549202  1
  Ti  Ti118  1  0.038715  0.707868  0.540699  1
  Ti  Ti119  1  0.701194  0.709841  0.539505  1
  Ti  Ti120  1  0.836302  0.662967  0.573004  1
  Ti  Ti121  1  0.368197  0.710718  0.540468  1
  Ti  Ti122  1  0.501510  0.670158  0.571449  1
  Ti  Ti123  1  0.752842  0.468355  0.626873  1
  Ti  Ti124  1  0.173280  0.666243  0.572604  1
  Ti  Ti125  1  0.417708  0.466300  0.626493  1
  Ti  Ti126  1  0.084599  0.467644  0.624524  1
  Ti  Ti127  1  0.843943  0.703996  0.525531  1
  Ti  Ti128  1  0.513153  0.707902  0.523987  1
  Ti  Ti129  1  0.769195  0.569587  0.593059  1
  Ti  Ti130  1  0.177692  0.705266  0.524551  1
  Ti  Ti131  1  0.440408  0.571335  0.594570  1
  Ti  Ti132  1  0.795518  0.225143  0.587688  1
  Ti  Ti133  1  0.105011  0.573637  0.593050  1
  Ti  Ti134  1  0.462346  0.216985  0.586597  1
  Ti  Ti135  1  0.127800  0.219041  0.586938  1
  Ti  Ti136  1  0.781353  0.098633  0.616068  1
  Ti  Ti137  1  0.448726  0.099862  0.618064  1
  Ti  Ti138  1  0.804807  0.523551  0.544543  1
  Ti  Ti139  1  0.114509  0.096873  0.616919  1
  Ti  Ti140  1  0.470171  0.524231  0.545584  1
  Ti  Ti141  1  0.847252  0.321014  0.557322  1
  Ti  Ti142  1  0.139056  0.521824  0.544840  1
  Ti  Ti143  1  0.511776  0.323528  0.559195  1
  Ti  Ti144  1  0.178488  0.322591  0.559170  1
  Ti  Ti145  1  0.890049  0.984850  0.651766  1
  Ti  Ti146  1  0.558431  0.982522  0.652639  1
  Ti  Ti147  1  0.016101  0.187055  0.554095  1
  Ti  Ti148  1  0.223666  0.982581  0.652518  1
  Ti  Ti149  1  0.682088  0.189596  0.555304  1
  Ti  Ti150  1  0.937393  0.076541  0.606388  1
  Ti  Ti151  1  0.346333  0.190106  0.554899  1
  Ti  Ti152  1  0.604066  0.075092  0.604987  1
  Ti  Ti153  1  0.267603  0.076212  0.605747  1
  Ti  Ti154  1  0.907018  0.922294  0.602892  1
  Ti  Ti155  1  0.572692  0.922873  0.603660  1
  Ti  Ti156  1  0.865475  0.823713  0.643968  1
  Ti  Ti157  1  0.239555  0.920462  0.603297  1
  Ti  Ti158  1  0.531606  0.824291  0.645503  1
  Ti  Ti159  1  0.916152  0.106663  0.555203  1
  Ti  Ti160  1  0.198018  0.823318  0.645231  1
  Ti  Ti161  1  0.583410  0.112580  0.553321  1
  Ti  Ti162  1  0.248113  0.110693  0.553734  1
  Ti  Ti163  1  0.770353  0.387940  0.692582  1
  Ti  Ti164  1  0.437111  0.386838  0.693512  1
  Ti  Ti165  1  0.734597  0.348851  0.741947  1
  Ti  Ti166  1  0.104986  0.384863  0.693855  1
  Ti  Ti167  1  0.400538  0.350502  0.743103  1
  Ti  Ti168  1  0.869948  0.546600  0.645744  1
  Ti  Ti169  1  0.065768  0.349023  0.742991  1
  Ti  Ti170  1  0.535346  0.551040  0.645422  1
  Ti  Ti171  1  0.197577  0.547144  0.645933  1
  Ti  Ti172  1  0.676384  0.422929  0.654904  1
  Ti  Ti173  1  0.340760  0.425113  0.656356  1
  Ti  Ti174  1  0.655105  0.328556  0.699826  1
  Ti  Ti175  1  0.014385  0.419438  0.654936  1
  Ti  Ti176  1  0.322191  0.326349  0.701380  1
  Ti  Ti177  1  0.665586  0.222779  0.744463  1
  Ti  Ti178  1  -0.011018  0.327726  0.700340  1
  Ti  Ti179  1  0.333022  0.220051  0.745729  1
  Ti  Ti180  1  -0.001943  0.221031  0.744925  1
  Ti  Ti181  1  0.740090  0.226370  0.654899  1
  Ti  Ti182  1  0.404864  0.229273  0.656163  1
  Ti  Ti183  1  0.727359  0.117621  0.696151  1
  Ti  Ti184  1  0.073111  0.223981  0.655273  1
  Ti  Ti185  1  0.393824  0.117184  0.697346  1
  Ti  Ti186  1  0.737330  1.000064  0.738183  1
  Ti  Ti187  1  0.060621  0.117506  0.697228  1
  Ti  Ti188  1  0.404294  0.996300  0.739002  1
  Ti  Ti189  1  0.072041  0.993956  0.738193  1
  Ti  Ti190  1  0.626499  0.849113  0.726523  1
  Ti  Ti191  1  0.285772  0.852612  0.725981  1
  Ti  Ti192  1  0.735821  0.016822  0.652261  1
  Ti  Ti193  1  0.948976  0.851590  0.726184  1
  Ti  Ti194  1  0.404154  0.016932  0.654073  1
  Ti  Ti195  1  0.691367  0.915749  0.688824  1
  Ti  Ti196  1  0.068995  0.015950  0.653698  1
  Ti  Ti197  1  0.358323  0.915784  0.689557  1
  Ti  Ti198  1  0.022036  0.914472  0.689169  1
  Ti  Ti199  1  0.802458  0.605152  0.731742  1
  Ti  Ti200  1  0.470476  0.600030  0.732212  1
  Ti  Ti201  1  0.833266  0.905201  0.692603  1
  Ti  Ti202  1  0.137757  0.598387  0.732291  1
  Ti  Ti203  1  0.501562  0.902918  0.694698  1
  Ti  Ti204  1  0.772806  0.803671  0.730816  1
  Ti  Ti205  1  0.164974  0.903375  0.694038  1
  Ti  Ti206  1  0.433151  0.800641  0.731600  1
  Ti  Ti207  1  0.096532  0.799869  0.731308  1
  Ti  Ti208  1  0.859164  0.479813  0.689134  1
  Ti  Ti209  1  0.524759  0.479887  0.688499  1
  Ti  Ti210  1  0.859643  0.389564  0.736465  1
  Ti  Ti211  1  0.194057  0.476612  0.689486  1
  Ti  Ti212  1  0.527020  0.387213  0.736782  1
  Ti  Ti213  1  0.825076  0.714996  0.685197  1
  Ti  Ti214  1  0.193509  0.385828  0.737386  1
  Ti  Ti215  1  0.491172  0.714465  0.686128  1
  Ti  Ti216  1  0.157367  0.713595  0.686095  1
  Nb  Nb217  1  0.088563  0.752486  0.368057  1
  Nb  Nb218  1  0.756616  0.751925  0.368695  1
  Nb  Nb219  1  0.066769  0.677228  0.407654  1
  Nb  Nb220  1  0.423555  0.752702  0.367966  1
  Nb  Nb221  1  0.731843  0.679171  0.408108  1
  Nb  Nb222  1  0.098854  0.807525  0.326654  1
  Nb  Nb223  1  0.398599  0.676920  0.406710  1
  Nb  Nb224  1  0.766257  0.805331  0.327021  1
  Nb  Nb225  1  0.433849  0.805785  0.326325  1
  Nb  Nb226  1  0.330631  0.311333  0.325998  1
  Nb  Nb227  1  -0.004058  0.312126  0.327268  1
  Nb  Nb228  1  0.300305  0.275932  0.367182  1
  Nb  Nb229  1  0.664166  0.309243  0.326372  1
  Nb  Nb230  1  0.967133  0.272571  0.368265  1
  Nb  Nb231  1  0.267068  0.193561  0.403337  1
  Nb  Nb232  1  0.637191  0.270806  0.367728  1
  Nb  Nb233  1  0.933418  0.193337  0.405120  1
  Nb  Nb234  1  0.599507  0.193857  0.403840  1
  Nb  Nb235  1  0.002899  0.515321  0.479791  1
  Nb  Nb236  1  0.668600  0.514992  0.479610  1
  Nb  Nb237  1  -0.016663  0.413723  0.512962  1
  Nb  Nb238  1  0.336652  0.514110  0.478945  1
  Nb  Nb239  1  0.647861  0.416902  0.513326  1
  Nb  Nb240  1  0.040719  0.596115  0.444377  1
  Nb  Nb241  1  0.316005  0.416499  0.512722  1
  Nb  Nb242  1  0.707310  0.593326  0.443992  1
  Nb  Nb243  1  0.373742  0.595433  0.443646  1
  Nb  Nb244  1  0.231646  0.105586  0.437161  1
  Nb  Nb245  1  0.896856  0.106380  0.438611  1
  Nb  Nb246  1  0.195935  0.017661  0.471923  1
  Nb  Nb247  1  0.563893  0.103293  0.436908  1
  Nb  Nb248  1  0.858998  0.022495  0.473710  1
  Nb  Nb249  1  0.156552  0.945951  0.506658  1
  Nb  Nb250  1  0.526124  0.020779  0.472498  1
  Nb  Nb251  1  0.822208  0.944171  0.507490  1
  Nb  Nb252  1  0.490055  0.947494  0.507932  1
  Nb  Nb253  1  0.760684  0.897833  0.584835  1
  Nb  Nb254  1  0.423653  0.904787  0.587036  1
  Nb  Nb255  1  0.734941  0.807294  0.620912  1
  Nb  Nb256  1  0.093271  0.900953  0.586200  1
  Nb  Nb257  1  0.401090  0.808629  0.622182  1
  Nb  Nb258  1  0.805297  0.973648  0.552561  1
  Nb  Nb259  1  0.067745  0.807639  0.621392  1
  Nb  Nb260  1  0.470050  0.971413  0.553093  1
  Nb  Nb261  1  0.137695  0.969131  0.551943  1
  Nb  Nb262  1  -0.009394  0.507402  0.548511  1
  Nb  Nb263  1  0.657820  0.508420  0.548834  1
  Nb  Nb264  1  -0.029907  0.399352  0.580335  1
  Nb  Nb265  1  0.324187  0.506880  0.548896  1
  Nb  Nb266  1  0.637332  0.401690  0.580792  1
  Nb  Nb267  1  0.924389  0.318792  0.614406  1
  Nb  Nb268  1  0.304773  0.400679  0.581193  1
  Nb  Nb269  1  0.591280  0.319399  0.614536  1
  Nb  Nb270  1  0.258292  0.318549  0.614617  1
  Nb  Nb271  1  0.660259  0.634334  0.688023  1
  Nb  Nb272  1  0.325802  0.633618  0.688555  1
  Nb  Nb273  1  0.634873  0.594147  0.729262  1
  Nb  Nb274  1  -0.005841  0.630634  0.687513  1
  Nb  Nb275  1  0.301022  0.596410  0.730167  1
  Nb  Nb276  1  0.698422  0.718907  0.654010  1
  Nb  Nb277  1  -0.029762  0.594486  0.729278  1
  Nb  Nb278  1  0.363972  0.719551  0.654941  1
  Nb  Nb279  1  0.030995  0.719340  0.654451  1
  Nb  Nb280  1  0.898334  0.237101  0.651167  1
  Nb  Nb281  1  0.564019  0.236775  0.650475  1
  Nb  Nb282  1  0.885963  0.152714  0.690571  1
  Nb  Nb283  1  0.230899  0.237904  0.650987  1
  Nb  Nb284  1  0.553763  0.152952  0.690362  1
  Nb  Nb285  1  0.873692  0.103984  0.732440  1
  Nb  Nb286  1  0.220239  0.150755  0.690319  1
  Nb  Nb287  1  0.539705  0.104441  0.732110  1
  Nb  Nb288  1  0.206519  0.105726  0.732573  1
