# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.35637720
_cell_length_b   21.74170422
_cell_length_c   30.08253298
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   86.50742880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti168 Nb56'
_cell_volume   8719.45413342
_cell_formula_units_Z   56
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  0.047082  0.671789  0.588740  1
  Ti  Ti2  1  0.535739  0.184184  0.596765  1
  Ti  Ti3  1  0.725170  0.593724  0.638879  1
  Ti  Ti4  1  0.204980  0.101818  0.635952  1
  Ti  Ti5  1  -0.091570  0.652552  0.651802  1
  Ti  Ti6  1  0.394458  0.147262  0.647577  1
  Ti  Ti7  1  0.506517  0.684588  0.634425  1
  Ti  Ti8  1  0.014253  0.164869  0.636069  1
  Ti  Ti9  1  0.712291  0.451076  0.620365  1
  Ti  Ti10  1  0.214585  0.945156  0.620828  1
  Ti  Ti11  1  0.226989  0.602484  0.607821  1
  Ti  Ti12  1  0.710956  0.106117  0.608960  1
  Ti  Ti13  1  0.898900  0.384196  0.610226  1
  Ti  Ti14  1  0.382019  0.888893  0.606334  1
  Ti  Ti15  1  0.372710  0.372641  0.670881  1
  Ti  Ti16  1  0.878407  0.871558  0.628041  1
  Ti  Ti17  1  0.251084  0.445655  0.616213  1
  Ti  Ti18  1  0.718080  0.939536  0.610108  1
  Ti  Ti19  1  0.610718  0.397396  0.696334  1
  Ti  Ti20  1  0.135806  0.901060  0.702924  1
  Ti  Ti21  1  0.093907  0.380882  0.605602  1
  Ti  Ti22  1  0.561535  0.859561  0.589197  1
  Ti  Ti23  1  0.523519  0.361788  0.620043  1
  Ti  Ti24  1  0.066675  0.868871  0.620800  1
  Ti  Ti25  1  0.096882  0.643617  0.670971  1
  Ti  Ti26  1  0.585564  0.138243  0.675706  1
  Ti  Ti27  1  0.593784  0.622285  0.701632  1
  Ti  Ti28  1  0.098234  0.106624  0.711606  1
  Ti  Ti29  1  0.814084  0.624793  0.721041  1
  Ti  Ti30  1  0.295148  0.116701  0.716941  1
  Ti  Ti31  1  0.349076  0.638662  0.675746  1
  Ti  Ti32  1  0.828953  0.131899  0.677269  1
  Ti  Ti33  1  0.704324  0.516783  0.698859  1
  Ti  Ti34  1  0.214389  0.010146  0.686779  1
  Ti  Ti35  1  0.213566  0.541392  0.674238  1
  Ti  Ti36  1  0.708571  0.030487  0.670947  1
  Ti  Ti37  1  0.798012  0.401462  0.681525  1
  Ti  Ti38  1  0.321004  0.887120  0.690678  1
  Ti  Ti39  1  0.196961  0.420815  0.692887  1
  Ti  Ti40  1  0.761360  0.906768  0.695817  1
  Ti  Ti41  1  0.033243  0.368369  0.686250  1
  Ti  Ti42  1  0.599152  0.890090  0.670913  1
  Ti  Ti43  1  0.463995  0.330389  0.735259  1
  Ti  Ti44  1  -0.035952  0.841529  0.700410  1
  Ti  Ti45  1  -0.016629  0.281809  0.636998  1
  Ti  Ti46  1  0.474834  0.805847  0.655735  1
  Ti  Ti47  1  0.482439  0.261728  0.659063  1
  Ti  Ti48  1  -0.007688  0.759292  0.638239  1
  Ti  Ti49  1  0.018143  0.614921  0.744477  1
  Ti  Ti50  1  0.523936  0.103833  0.754352  1
  Ti  Ti51  1  0.436559  0.625652  0.757224  1
  Ti  Ti52  1  -0.073176  0.126809  0.763324  1
  Ti  Ti53  1  0.689606  0.587578  0.776287  1
  Ti  Ti54  1  0.194512  0.092749  0.788444  1
  Ti  Ti55  1  0.231376  0.608176  0.741382  1
  Ti  Ti56  1  0.720188  0.098513  0.739822  1
  Ti  Ti57  1  0.626376  0.477599  0.773328  1
  Ti  Ti58  1  0.130693  -0.004032  0.762168  1
  Ti  Ti59  1  0.147852  0.503422  0.752903  1
  Ti  Ti60  1  0.648944  -0.010846  0.746465  1
  Ti  Ti61  1  0.733642  0.375209  0.760884  1
  Ti  Ti62  1  0.194747  0.882553  0.782399  1
  Ti  Ti63  1  0.102942  0.386956  0.774971  1
  Ti  Ti64  1  0.654273  0.882040  0.772580  1
  Ti  Ti65  1  -0.086866  0.317386  0.724727  1
  Ti  Ti66  1  0.494318  0.848463  0.733508  1
  Ti  Ti67  1  0.285652  0.359608  0.758956  1
  Ti  Ti68  1  0.842844  0.829673  0.760585  1
  Ti  Ti69  1  -0.051346  0.202743  0.708658  1
  Ti  Ti70  1  0.442409  0.722457  0.716412  1
  Ti  Ti71  1  0.428991  0.197474  0.722391  1
  Ti  Ti72  1  -0.061468  0.719809  0.717283  1
  Ti  Ti73  1  0.895244  0.612879  0.807306  1
  Ti  Ti74  1  0.370069  0.141259  0.800468  1
  Ti  Ti75  1  0.316863  0.609585  0.827039  1
  Ti  Ti76  1  0.790405  0.123546  0.820615  1
  Ti  Ti77  1  0.546133  0.573142  0.823901  1
  Ti  Ti78  1  0.043821  0.063909  0.829990  1
  Ti  Ti79  1  0.122788  0.584829  0.813611  1
  Ti  Ti80  1  0.624008  0.066333  0.817815  1
  Ti  Ti81  1  0.545412  0.475548  0.862742  1
  Ti  Ti82  1  0.065927  0.943202  0.838449  1
  Ti  Ti83  1  0.077416  0.484082  0.834017  1
  Ti  Ti84  1  0.574060  -0.042826  0.829292  1
  Ti  Ti85  1  0.567466  0.380984  0.803771  1
  Ti  Ti86  1  0.015789  0.862048  0.786480  1
  Ti  Ti87  1  0.027029  0.378734  0.853459  1
  Ti  Ti88  1  0.488102  0.857366  0.827661  1
  Ti  Ti89  1  -0.090503  0.331008  0.802286  1
  Ti  Ti90  1  0.358140  0.818034  0.770637  1
  Ti  Ti91  1  0.410435  0.332126  0.836702  1
  Ti  Ti92  1  0.871232  0.821350  0.840618  1
  Ti  Ti93  1  0.854134  0.227421  0.796714  1
  Ti  Ti94  1  0.348272  0.709751  0.799474  1
  Ti  Ti95  1  0.352374  0.258246  0.790134  1
  Ti  Ti96  1  0.855660  0.714659  0.795486  1
  Ti  Ti97  1  0.766205  0.623224  0.862344  1
  Ti  Ti98  1  0.283591  0.116996  0.868287  1
  Ti  Ti99  1  0.197355  0.587882  0.896884  1
  Ti  Ti100  1  0.694760  0.097310  0.901453  1
  Ti  Ti101  1  0.428974  0.562882  0.894636  1
  Ti  Ti102  1  0.892400  0.095061  0.883466  1
  Ti  Ti103  1  -0.006314  0.568550  0.878510  1
  Ti  Ti104  1  0.481213  0.068873  0.868122  1
  Ti  Ti105  1  0.465500  0.446010  0.942095  1
  Ti  Ti106  1  -0.010103  0.001019  0.909750  1
  Ti  Ti107  1  -0.004662  0.471693  0.917844  1
  Ti  Ti108  1  0.500869  -0.022761  0.909298  1
  Ti  Ti109  1  0.558454  0.360526  0.888139  1
  Ti  Ti110  1  0.137349  0.840409  0.867097  1
  Ti  Ti111  1  0.876888  0.325060  0.897494  1
  Ti  Ti112  1  0.517130  0.863638  0.909179  1
  Ti  Ti113  1  0.739455  0.322052  0.842766  1
  Ti  Ti114  1  0.313412  0.807177  0.855120  1
  Ti  Ti115  1  0.209829  0.330613  0.845669  1
  Ti  Ti116  1  0.678836  0.840749  0.854211  1
  Ti  Ti117  1  0.786018  0.210545  0.880987  1
  Ti  Ti118  1  0.270366  0.690136  0.882321  1
  Ti  Ti119  1  0.294656  0.236999  0.873495  1
  Ti  Ti120  1  0.782425  0.742300  0.878905  1
  Ti  Ti121  1  0.631260  0.575665  0.908837  1
  Ti  Ti122  1  0.124349  0.076804  0.908704  1
  Ti  Ti123  1  0.075515  0.560226  0.961888  1
  Ti  Ti124  1  0.561608  0.057319  0.959745  1
  Ti  Ti125  1  0.324484  0.563215  0.962981  1
  Ti  Ti126  1  0.839057  0.061777  0.961093  1
  Ti  Ti127  1  0.847609  0.567830  0.939764  1
  Ti  Ti128  1  0.364085  0.059125  0.946833  1
  Ti  Ti129  1  0.441305  0.405819  1.025202  1
  Ti  Ti130  1  -0.060748  0.940314  0.977220  1
  Ti  Ti131  1  -0.047683  0.393700  0.971636  1
  Ti  Ti132  1  0.435967  0.935373  0.982466  1
  Ti  Ti133  1  0.384974  0.329300  0.923160  1
  Ti  Ti134  1  -0.019012  0.874815  0.900811  1
  Ti  Ti135  1  0.833092  0.310585  0.980776  1
  Ti  Ti136  1  0.367468  0.829908  0.943785  1
  Ti  Ti137  1  0.691327  0.288307  0.930722  1
  Ti  Ti138  1  0.214437  0.777822  0.936568  1
  Ti  Ti139  1  0.072127  0.340187  0.922825  1
  Ti  Ti140  1  0.667866  0.788723  0.937639  1
  Ti  Ti141  1  0.723164  0.173173  0.961543  1
  Ti  Ti142  1  0.206947  0.660913  0.963468  1
  Ti  Ti143  1  0.228275  0.156519  0.943966  1
  Ti  Ti144  1  0.718827  0.669163  0.943677  1
  Ti  Ti145  1  0.525537  0.542246  0.971177  1
  Ti  Ti146  1  0.034425  0.054664  0.982378  1
  Ti  Ti147  1  -0.070123  0.509994  1.005566  1
  Ti  Ti148  1  0.416878  0.029379  1.025480  1
  Ti  Ti149  1  0.404632  0.524993  1.034289  1
  Ti  Ti150  1  0.886862  0.019167  1.038092  1
  Ti  Ti151  1  0.702647  0.598249  1.000795  1
  Ti  Ti152  1  0.220633  0.090506  1.007787  1
  Ti  Ti153  1  0.331932  0.314413  1.009106  1
  Ti  Ti154  1  -0.098622  0.844803  1.024862  1
  Ti  Ti155  1  -0.076215  0.356889  1.047591  1
  Ti  Ti156  1  0.365654  0.840566  1.032190  1
  Ti  Ti157  1  0.222225  0.275885  0.944456  1
  Ti  Ti158  1  0.845421  0.820937  0.944135  1
  Ti  Ti159  1  0.685194  0.266255  1.019041  1
  Ti  Ti160  1  0.199516  0.761555  1.017901  1
  Ti  Ti161  1  0.530885  0.332318  0.975865  1
  Ti  Ti162  1  0.048464  0.824247  0.969067  1
  Ti  Ti163  1  0.087538  0.307903  1.008187  1
  Ti  Ti164  1  0.531317  0.823685  0.994912  1
  Ti  Ti165  1  0.701716  0.093196  1.019582  1
  Ti  Ti166  1  0.200990  0.600301  1.029443  1
  Ti  Ti167  1  0.205742  0.217301  1.021774  1
  Ti  Ti168  1  0.712349  0.757362  1.011806  1
  Nb  Nb169  1  0.749109  0.268122  0.608149  1
  Nb  Nb170  1  0.260311  0.763326  0.602769  1
  Nb  Nb171  1  0.256388  0.264093  0.610755  1
  Nb  Nb172  1  0.751236  0.753280  0.604070  1
  Nb  Nb173  1  -0.020556  0.524146  0.610754  1
  Nb  Nb174  1  0.477962  0.021195  0.616205  1
  Nb  Nb175  1  0.476148  0.523396  0.622870  1
  Nb  Nb176  1  -0.036899  0.019901  0.623519  1
  Nb  Nb177  1  0.724067  0.262001  0.678959  1
  Nb  Nb178  1  0.229521  0.763577  0.673898  1
  Nb  Nb179  1  0.217260  0.260301  0.680455  1
  Nb  Nb180  1  0.722927  0.759653  0.674424  1
  Nb  Nb181  1  -0.027853  0.509322  0.681584  1
  Nb  Nb182  1  0.465891  0.002068  0.687047  1
  Nb  Nb183  1  0.461377  0.505429  0.693725  1
  Nb  Nb184  1  -0.044490  -0.000898  0.693786  1
  Nb  Nb185  1  0.657381  0.241489  0.745898  1
  Nb  Nb186  1  0.159383  0.744529  0.740472  1
  Nb  Nb187  1  0.154106  0.239000  0.747332  1
  Nb  Nb188  1  0.668789  0.741057  0.744155  1
  Nb  Nb189  1  -0.091592  0.485327  0.748044  1
  Nb  Nb190  1  0.397865  -0.009726  0.755017  1
  Nb  Nb191  1  0.391321  0.485729  0.759890  1
  Nb  Nb192  1  0.891296  -0.012079  0.762771  1
  Nb  Nb193  1  0.591683  0.224201  0.812642  1
  Nb  Nb194  1  0.093312  0.728672  0.807637  1
  Nb  Nb195  1  0.089741  0.218613  0.815215  1
  Nb  Nb196  1  0.598864  0.721378  0.810338  1
  Nb  Nb197  1  0.839459  0.475333  0.815899  1
  Nb  Nb198  1  0.333034  -0.028577  0.822035  1
  Nb  Nb199  1  0.321070  0.466387  0.825685  1
  Nb  Nb200  1  0.825991  -0.031649  0.829253  1
  Nb  Nb201  1  0.529583  0.202809  0.879323  1
  Nb  Nb202  1  0.031713  0.710024  0.875102  1
  Nb  Nb203  1  0.025368  0.209170  0.883304  1
  Nb  Nb204  1  0.517994  0.708619  0.873866  1
  Nb  Nb205  1  0.770738  0.460022  0.882979  1
  Nb  Nb206  1  0.262507  -0.037812  0.889771  1
  Nb  Nb207  1  0.264203  0.444799  0.893735  1
  Nb  Nb208  1  0.755330  -0.044999  0.895271  1
  Nb  Nb209  1  0.464879  0.190316  0.947308  1
  Nb  Nb210  1  -0.038451  0.691340  0.941311  1
  Nb  Nb211  1  -0.033214  0.195782  0.952575  1
  Nb  Nb212  1  0.456835  0.691202  0.942040  1
  Nb  Nb213  1  0.713019  0.438969  0.951550  1
  Nb  Nb214  1  0.204286  0.938381  0.957026  1
  Nb  Nb215  1  0.211448  0.441718  0.964064  1
  Nb  Nb216  1  0.700325  0.938773  0.964585  1
  Nb  Nb217  1  0.461509  0.186038  1.019095  1
  Nb  Nb218  1  -0.048129  0.682073  1.012762  1
  Nb  Nb219  1  -0.056079  0.182888  1.022824  1
  Nb  Nb220  1  0.452185  0.684142  1.013417  1
  Nb  Nb221  1  0.685827  0.441784  1.022293  1
  Nb  Nb222  1  0.158708  0.934641  1.026113  1
  Nb  Nb223  1  0.175672  0.436940  1.034424  1
  Nb  Nb224  1  0.655711  0.930667  1.033558  1
