# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40505619
_cell_length_b   28.57757432
_cell_length_c   44.52185009
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   85.93145857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti126 Nb42'
_cell_volume   8128.78539985
_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  0.457097  0.243152  0.361889  1
  Ti  Ti2  1  0.356151  0.512762  0.360731  1
  Ti  Ti3  1  0.516161  0.814256  0.343872  1
  Ti  Ti4  1  0.775255  0.208659  0.341061  1
  Ti  Ti5  1  0.032884  0.473060  0.372719  1
  Ti  Ti6  1  0.201515  0.876095  0.351976  1
  Ti  Ti7  1  0.743326  0.111682  0.347910  1
  Ti  Ti8  1  0.697551  0.452489  0.346844  1
  Ti  Ti9  1  0.878105  0.818665  0.353069  1
  Ti  Ti10  1  0.048715  0.043506  0.349369  1
  Ti  Ti11  1  0.929759  0.371300  0.342520  1
  Ti  Ti12  1  0.951414  0.665095  0.384768  1
  Ti  Ti13  1  0.488461  0.048361  0.364318  1
  Ti  Ti14  1  0.294468  0.282831  0.314394  1
  Ti  Ti15  1  0.706260  0.719637  0.351513  1
  Ti  Ti16  1  0.227942  0.968469  0.353143  1
  Ti  Ti17  1  0.709604  0.299582  0.330588  1
  Ti  Ti18  1  0.318776  0.642506  0.356193  1
  Ti  Ti19  1  -0.013902  0.250459  0.403680  1
  Ti  Ti20  1  0.220411  0.500593  0.422781  1
  Ti  Ti21  1  0.433169  0.850351  0.397545  1
  Ti  Ti22  1  0.711278  0.199929  0.398329  1
  Ti  Ti23  1  0.590006  0.469798  0.405766  1
  Ti  Ti24  1  -0.012973  0.853625  0.404971  1
  Ti  Ti25  1  0.680111  0.114743  0.401765  1
  Ti  Ti26  1  0.855555  0.410722  0.397541  1
  Ti  Ti27  1  0.657192  0.777379  0.399896  1
  Ti  Ti28  1  0.858627  0.039254  0.397397  1
  Ti  Ti29  1  0.791641  0.381159  0.451717  1
  Ti  Ti30  1  0.778580  0.671025  0.440316  1
  Ti  Ti31  1  0.255876  0.023046  0.403141  1
  Ti  Ti32  1  0.884064  0.328007  0.394281  1
  Ti  Ti33  1  0.546664  0.682437  0.399801  1
  Ti  Ti34  1  0.156827  0.928387  0.402658  1
  Ti  Ti35  1  0.061566  0.277150  0.355929  1
  Ti  Ti36  1  0.244198  0.583344  0.395510  1
  Ti  Ti37  1  0.905413  0.218316  0.453580  1
  Ti  Ti38  1  0.096225  0.501616  0.481860  1
  Ti  Ti39  1  0.292412  0.837506  0.449111  1
  Ti  Ti40  1  0.647558  0.161482  0.451347  1
  Ti  Ti41  1  0.490336  0.454353  0.468959  1
  Ti  Ti42  1  0.704860  0.836430  0.443493  1
  Ti  Ti43  1  0.488535  0.141603  0.493366  1
  Ti  Ti44  1  0.883849  0.458535  0.448507  1
  Ti  Ti45  1  0.502326  0.762055  0.456002  1
  Ti  Ti46  1  0.582478  0.057763  0.438728  1
  Ti  Ti47  1  0.546826  0.364350  0.497852  1
  Ti  Ti48  1  0.455011  0.678980  0.468775  1
  Ti  Ti49  1  0.031568  0.991356  0.442712  1
  Ti  Ti50  1  0.925819  0.345349  0.502159  1
  Ti  Ti51  1  0.216078  0.644948  0.429476  1
  Ti  Ti52  1  0.001044  0.898060  0.453808  1
  Ti  Ti53  1  0.860142  0.302469  0.448018  1
  Ti  Ti54  1  0.097992  0.575249  0.453297  1
  Ti  Ti55  1  0.913022  0.186739  0.501590  1
  Ti  Ti56  1  0.883600  0.537239  0.527044  1
  Ti  Ti57  1  0.884206  0.869706  0.498129  1
  Ti  Ti58  1  0.247581  0.159862  0.528090  1
  Ti  Ti59  1  0.261619  0.475494  0.531105  1
  Ti  Ti60  1  0.261500  0.806843  0.503707  1
  Ti  Ti61  1  0.381555  0.075839  0.533649  1
  Ti  Ti62  1  0.160555  0.413977  0.492788  1
  Ti  Ti63  1  0.379888  0.696868  0.518192  1
  Ti  Ti64  1  0.478347  0.038490  0.486029  1
  Ti  Ti65  1  0.257286  0.370343  0.539899  1
  Ti  Ti66  1  0.083335  0.701001  0.545528  1
  Ti  Ti67  1  0.886256  0.976630  0.489738  1
  Ti  Ti68  1  0.666728  0.307341  0.544323  1
  Ti  Ti69  1  0.070911  0.646014  0.484171  1
  Ti  Ti70  1  -0.018713  0.932034  0.536238  1
  Ti  Ti71  1  0.763722  0.270169  0.496213  1
  Ti  Ti72  1  0.770651  0.648270  0.511061  1
  Ti  Ti73  1  0.506124  0.188166  0.578665  1
  Ti  Ti74  1  0.443176  0.510417  0.585380  1
  Ti  Ti75  1  0.652844  0.892089  0.560830  1
  Ti  Ti76  1  0.245027  0.129179  0.576302  1
  Ti  Ti77  1  0.851774  0.507600  0.582261  1
  Ti  Ti78  1  0.051317  0.845434  0.547728  1
  Ti  Ti79  1  0.285563  0.045358  0.582118  1
  Ti  Ti80  1  0.146799  0.448714  0.575881  1
  Ti  Ti81  1  0.048027  0.772082  0.576211  1
  Ti  Ti82  1  0.217703  1.000228  0.528049  1
  Ti  Ti83  1  0.114379  0.354889  0.587459  1
  Ti  Ti84  1  0.938173  0.701198  0.599679  1
  Ti  Ti85  1  0.597938  0.982032  0.531882  1
  Ti  Ti86  1  0.564472  0.287434  0.592021  1
  Ti  Ti87  1  0.696629  0.667584  0.560393  1
  Ti  Ti88  1  0.262808  0.888552  0.581116  1
  Ti  Ti89  1  0.653661  0.202596  0.534368  1
  Ti  Ti90  1  0.644344  0.584519  0.573140  1
  Ti  Ti91  1  0.436747  0.143409  0.629946  1
  Ti  Ti92  1  0.174470  0.493584  0.624822  1
  Ti  Ti93  1  0.554027  0.876746  0.623757  1
  Ti  Ti94  1  0.137793  0.097738  0.626037  1
  Ti  Ti95  1  0.693803  0.497669  0.632729  1
  Ti  Ti96  1  0.925927  0.845806  0.606917  1
  Ti  Ti97  1  0.089529  0.069928  0.674200  1
  Ti  Ti98  1  -0.015395  0.421133  0.626496  1
  Ti  Ti99  1  0.900765  0.762212  0.634017  1
  Ti  Ti100  1  0.264162  0.020713  0.635291  1
  Ti  Ti101  1  0.895922  0.324174  0.626992  1
  Ti  Ti102  1  0.606464  0.665796  0.630161  1
  Ti  Ti103  1  0.355115  0.966211  0.578193  1
  Ti  Ti104  1  0.290626  0.305639  0.632590  1
  Ti  Ti105  1  0.375731  0.673431  0.589350  1
  Ti  Ti106  1  0.294808  0.936987  0.632336  1
  Ti  Ti107  1  0.464158  0.229721  0.629512  1
  Ti  Ti108  1  0.486653  0.572723  0.629627  1
  Ti  Ti109  1  0.377483  0.139367  0.687496  1
  Ti  Ti110  1  0.945275  0.472296  0.676421  1
  Ti  Ti111  1  0.117856  0.873573  0.656714  1
  Ti  Ti112  1  0.695535  0.103471  0.666855  1
  Ti  Ti113  1  0.632837  0.533972  0.686669  1
  Ti  Ti114  1  0.791680  0.834092  0.668251  1
  Ti  Ti115  1  0.441120  0.048048  0.698880  1
  Ti  Ti116  1  0.919610  0.380301  0.676668  1
  Ti  Ti117  1  0.832393  0.703950  0.673948  1
  Ti  Ti118  1  0.852366  0.063784  0.715139  1
  Ti  Ti119  1  0.663055  0.299181  0.666401  1
  Ti  Ti120  1  0.441325  0.627803  0.678527  1
  Ti  Ti121  1  0.221448  0.975654  0.687021  1
  Ti  Ti122  1  0.099210  0.304867  0.681026  1
  Ti  Ti123  1  0.197882  0.680633  0.644540  1
  Ti  Ti124  1  0.451571  0.894022  0.682729  1
  Ti  Ti125  1  0.404968  0.237255  0.683168  1
  Ti  Ti126  1  0.273121  0.529086  0.676710  1
  Nb  Nb127  1  0.719818  0.940961  0.354471  1
  Nb  Nb128  1  0.451688  0.318085  0.402790  1
  Nb  Nb129  1  0.802813  0.575550  0.361652  1
  Nb  Nb130  1  0.214487  0.151259  0.356309  1
  Nb  Nb131  1  0.379313  0.377175  0.366491  1
  Nb  Nb132  1  0.184253  0.752695  0.389625  1
  Nb  Nb133  1  0.654185  0.941047  0.402633  1
  Nb  Nb134  1  0.376244  0.244723  0.442016  1
  Nb  Nb135  1  0.724866  0.565185  0.409504  1
  Nb  Nb136  1  0.215978  0.151419  0.405658  1
  Nb  Nb137  1  0.319726  0.327911  0.451516  1
  Nb  Nb138  1  0.060879  0.750425  0.437014  1
  Nb  Nb139  1  0.501149  0.942847  0.451033  1
  Nb  Nb140  1  0.312873  0.265475  0.492067  1
  Nb  Nb141  1  0.627631  0.566126  0.458266  1
  Nb  Nb142  1  0.110410  0.108000  0.445090  1
  Nb  Nb143  1  0.307161  0.393176  0.417235  1
  Nb  Nb144  1  0.902234  0.755705  0.485542  1
  Nb  Nb145  1  0.415363  0.908612  0.494199  1
  Nb  Nb146  1  0.179929  0.266606  0.540975  1
  Nb  Nb147  1  0.471509  0.564219  0.503917  1
  Nb  Nb148  1  0.970947  0.080816  0.488162  1
  Nb  Nb149  1  0.730538  0.437209  0.535039  1
  Nb  Nb150  1  0.676947  0.781671  0.525659  1
  Nb  Nb151  1  0.845219  0.952799  0.612063  1
  Nb  Nb152  1  0.033698  0.236829  0.582657  1
  Nb  Nb153  1  0.243368  0.590036  0.543733  1
  Nb  Nb154  1  0.836693  0.081123  0.536862  1
  Nb  Nb155  1  0.645422  0.403294  0.578425  1
  Nb  Nb156  1  0.522277  0.779608  0.571580  1
  Nb  Nb157  1  0.825827  0.018801  0.578104  1
  Nb  Nb158  1  0.933581  0.197533  0.624386  1
  Nb  Nb159  1  0.083898  0.595343  0.592257  1
  Nb  Nb160  1  0.768679  0.102165  0.586577  1
  Nb  Nb161  1  0.490193  0.403382  0.626803  1
  Nb  Nb162  1  0.419533  0.781228  0.619939  1
  Nb  Nb163  1  0.773179  0.968766  0.663178  1
  Nb  Nb164  1  0.931931  0.195633  0.673758  1
  Nb  Nb165  1  0.960967  0.593247  0.639678  1
  Nb  Nb166  1  0.696009  0.026902  0.627036  1
  Nb  Nb167  1  0.427607  0.406180  0.675007  1
  Nb  Nb168  1  0.344089  0.770895  0.667859  1
