# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76514017
_cell_length_b   16.46066392
_cell_length_c   48.31844276
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.90295797
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti48 Al144'
_cell_volume   6931.95205991
_cell_formula_units_Z   48
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  0.991075  0.568373  0.287917  1
  Ti  Ti2  1  0.296089  0.024558  0.357814  1
  Ti  Ti3  1  0.390939  0.548337  0.320981  1
  Ti  Ti4  1  0.893314  0.047844  0.321934  1
  Ti  Ti5  1  0.740084  0.315563  0.288036  1
  Ti  Ti6  1  0.244097  0.822080  0.288264  1
  Ti  Ti7  1  0.142591  0.296564  0.321169  1
  Ti  Ti8  1  0.640467  0.799667  0.320983  1
  Ti  Ti9  1  0.795842  0.524627  0.356751  1
  Ti  Ti10  1  0.102795  0.978818  0.429384  1
  Ti  Ti11  1  0.200616  0.501905  0.393708  1
  Ti  Ti12  1  0.698653  1.002527  0.393329  1
  Ti  Ti13  1  0.545463  0.273541  0.356525  1
  Ti  Ti14  1  0.046006  0.774369  0.357094  1
  Ti  Ti15  1  0.950447  0.252150  0.393899  1
  Ti  Ti16  1  0.450688  0.751836  0.393889  1
  Ti  Ti17  1  0.602641  0.478784  0.428891  1
  Ti  Ti18  1  0.909226  0.932899  0.500729  1
  Ti  Ti19  1  0.006080  0.455997  0.464857  1
  Ti  Ti20  1  0.506375  0.955852  0.465177  1
  Ti  Ti21  1  0.352847  0.229076  0.429135  1
  Ti  Ti22  1  0.852395  0.728854  0.428968  1
  Ti  Ti23  1  0.755799  0.206162  0.464867  1
  Ti  Ti24  1  0.256186  0.705813  0.464996  1
  Ti  Ti25  1  0.409886  0.432831  0.500933  1
  Ti  Ti26  1  0.716478  0.886741  0.572787  1
  Ti  Ti27  1  0.812988  0.409873  0.536624  1
  Ti  Ti28  1  0.313240  0.909684  0.536900  1
  Ti  Ti29  1  0.159871  0.182816  0.501011  1
  Ti  Ti30  1  0.659913  0.682681  0.501009  1
  Ti  Ti31  1  0.563000  0.159796  0.536723  1
  Ti  Ti32  1  0.062750  0.659851  0.536621  1
  Ti  Ti33  1  0.216397  0.386868  0.572449  1
  Ti  Ti34  1  0.522906  0.842172  0.645117  1
  Ti  Ti35  1  0.620406  0.363054  0.608396  1
  Ti  Ti36  1  0.118088  0.863729  0.607767  1
  Ti  Ti37  1  0.966092  0.136955  0.572449  1
  Ti  Ti38  1  0.466571  0.636950  0.572607  1
  Ti  Ti39  1  0.370330  0.112956  0.608486  1
  Ti  Ti40  1  0.870366  0.613229  0.608593  1
  Ti  Ti41  1  0.023410  0.341896  0.644171  1
  Ti  Ti42  1  0.325793  0.797443  0.713146  1
  Ti  Ti43  1  0.425195  0.318099  0.679958  1
  Ti  Ti44  1  0.926989  0.817898  0.680751  1
  Ti  Ti45  1  0.772964  0.091954  0.644304  1
  Ti  Ti46  1  0.272875  0.591262  0.644072  1
  Ti  Ti47  1  0.173695  0.069414  0.679974  1
  Ti  Ti48  1  0.677555  0.566565  0.679990  1
  Al  Al49  1  0.689459  0.560100  0.304058  1
  Al  Al50  1  0.188753  0.059135  0.305740  1
  Al  Al51  1  0.095605  0.536992  0.340750  1
  Al  Al52  1  0.593053  0.037577  0.339801  1
  Al  Al53  1  0.569956  0.656419  0.348757  1
  Al  Al54  1  0.070960  0.155767  0.349388  1
  Al  Al55  1  0.165670  0.679188  0.312515  1
  Al  Al56  1  0.663655  0.175234  0.312868  1
  Al  Al57  1  0.864598  0.668594  0.330082  1
  Al  Al58  1  0.366520  0.165942  0.329914  1
  Al  Al59  1  0.463456  0.691691  0.296909  1
  Al  Al60  1  0.964474  0.189241  0.297165  1
  Al  Al61  1  0.845937  0.285417  0.340788  1
  Al  Al62  1  0.345965  0.787656  0.340972  1
  Al  Al63  1  0.439079  0.310354  0.304144  1
  Al  Al64  1  0.941064  0.811466  0.304341  1
  Al  Al65  1  0.915025  0.426556  0.312649  1
  Al  Al66  1  0.417683  0.931631  0.313164  1
  Al  Al67  1  0.320006  0.405681  0.348836  1
  Al  Al68  1  0.820196  0.905729  0.349236  1
  Al  Al69  1  0.615254  0.417514  0.330066  1
  Al  Al70  1  0.116540  0.917935  0.331013  1
  Al  Al71  1  0.213255  0.440153  0.296967  1
  Al  Al72  1  0.716673  0.941223  0.297813  1
  Al  Al73  1  0.497551  0.513891  0.375010  1
  Al  Al74  1  0.997503  0.013827  0.375739  1
  Al  Al75  1  0.900903  0.490028  0.410853  1
  Al  Al76  1  0.401121  0.990241  0.411440  1
  Al  Al77  1  0.377319  0.609970  0.420374  1
  Al  Al78  1  0.876741  0.109942  0.420404  1
  Al  Al79  1  0.972820  0.632837  0.384206  1
  Al  Al80  1  0.472647  0.133367  0.384301  1
  Al  Al81  1  0.676368  0.620318  0.401931  1
  Al  Al82  1  0.175912  0.120705  0.402505  1
  Al  Al83  1  0.273395  0.643991  0.366348  1
  Al  Al84  1  0.772735  0.144076  0.366544  1
  Al  Al85  1  0.650583  0.240551  0.410885  1
  Al  Al86  1  0.150936  0.740131  0.411096  1
  Al  Al87  1  0.248040  0.263187  0.375161  1
  Al  Al88  1  0.747226  0.763772  0.375074  1
  Al  Al89  1  0.722450  0.382738  0.383974  1
  Al  Al90  1  0.222835  0.882657  0.384671  1
  Al  Al91  1  0.127683  0.360134  0.420328  1
  Al  Al92  1  0.627332  0.860370  0.420386  1
  Al  Al93  1  0.426575  0.370201  0.401796  1
  Al  Al94  1  0.925593  0.870805  0.402148  1
  Al  Al95  1  0.023203  0.393656  0.366245  1
  Al  Al96  1  0.522803  0.893927  0.366512  1
  Al  Al97  1  0.305140  0.467227  0.447230  1
  Al  Al98  1  0.804226  0.967512  0.447047  1
  Al  Al99  1  0.707778  0.444469  0.482815  1
  Al  Al100  1  0.208033  0.944309  0.483103  1
  Al  Al101  1  0.183648  0.563858  0.491919  1
  Al  Al102  1  0.683498  0.064153  0.491949  1
  Al  Al103  1  0.779855  0.586901  0.455998  1
  Al  Al104  1  0.280392  0.087003  0.456255  1
  Al  Al105  1  0.482623  0.574666  0.473896  1
  Al  Al106  1  0.982087  0.075046  0.473986  1
  Al  Al107  1  0.078385  0.598008  0.438038  1
  Al  Al108  1  0.578405  0.097966  0.438089  1
  Al  Al109  1  0.457851  0.194475  0.482942  1
  Al  Al110  1  0.957674  0.694336  0.482832  1
  Al  Al111  1  0.055000  0.217456  0.447378  1
  Al  Al112  1  0.555101  0.717207  0.447351  1
  Al  Al113  1  0.529941  0.337145  0.456029  1
  Al  Al114  1  0.029874  0.836699  0.456067  1
  Al  Al115  1  0.933619  0.313985  0.491910  1
  Al  Al116  1  0.433683  0.813791  0.492107  1
  Al  Al117  1  0.232321  0.324856  0.473968  1
  Al  Al118  1  0.732277  0.824570  0.473917  1
  Al  Al119  1  0.828295  0.348192  0.438056  1
  Al  Al120  1  0.328820  0.847894  0.438288  1
  Al  Al121  1  0.111250  0.421436  0.518686  1
  Al  Al122  1  0.611470  0.921238  0.518927  1
  Al  Al123  1  0.514948  0.398142  0.554666  1
  Al  Al124  1  0.013927  0.898364  0.554359  1
  Al  Al125  1  0.990378  0.517936  0.563636  1
  Al  Al126  1  0.490826  0.017719  0.563756  1
  Al  Al127  1  0.586986  0.540888  0.527866  1
  Al  Al128  1  0.086881  0.040755  0.527804  1
  Al  Al129  1  0.289039  0.528924  0.545596  1
  Al  Al130  1  0.788873  0.028656  0.545583  1
  Al  Al131  1  0.885749  0.551686  0.509685  1
  Al  Al132  1  0.385717  0.051654  0.509886  1
  Al  Al133  1  0.264877  0.148160  0.554735  1
  Al  Al134  1  0.764852  0.648189  0.554795  1
  Al  Al135  1  0.861095  0.171431  0.518684  1
  Al  Al136  1  0.361358  0.671260  0.518782  1
  Al  Al137  1  0.337178  0.290891  0.527824  1
  Al  Al138  1  0.836782  0.791021  0.527846  1
  Al  Al139  1  0.740386  0.267883  0.563582  1
  Al  Al140  1  0.240506  0.767623  0.563553  1
  Al  Al141  1  0.038973  0.278868  0.545571  1
  Al  Al142  1  0.539411  0.778768  0.545769  1
  Al  Al143  1  0.635729  0.301741  0.509705  1
  Al  Al144  1  0.135581  0.801843  0.509722  1
  Al  Al145  1  0.918272  0.375346  0.590394  1
  Al  Al146  1  0.418314  0.875559  0.590875  1
  Al  Al147  1  0.321268  0.352702  0.626236  1
  Al  Al148  1  0.821028  0.852442  0.626753  1
  Al  Al149  1  0.796357  0.471457  0.635141  1
  Al  Al150  1  0.295128  0.971906  0.635427  1
  Al  Al151  1  0.393953  0.494792  0.599349  1
  Al  Al152  1  0.892810  0.995383  0.599493  1
  Al  Al153  1  0.096803  0.482754  0.617277  1
  Al  Al154  1  0.596680  0.982630  0.617672  1
  Al  Al155  1  0.692486  0.505539  0.581436  1
  Al  Al156  1  0.192003  0.005903  0.581408  1
  Al  Al157  1  0.070815  0.102632  0.626221  1
  Al  Al158  1  0.571714  0.601866  0.626281  1
  Al  Al159  1  0.668055  0.125552  0.590520  1
  Al  Al160  1  0.167978  0.625733  0.590436  1
  Al  Al161  1  0.143840  0.244875  0.599395  1
  Al  Al162  1  0.643239  0.745173  0.599901  1
  Al  Al163  1  0.545760  0.221905  0.635219  1
  Al  Al164  1  0.045649  0.722017  0.635464  1
  Al  Al165  1  0.846965  0.232900  0.617363  1
  Al  Al166  1  0.346595  0.733319  0.617378  1
  Al  Al167  1  0.442047  0.255482  0.581466  1
  Al  Al168  1  0.941376  0.755218  0.581434  1
  Al  Al169  1  0.726168  0.327576  0.662090  1
  Al  Al170  1  0.222265  0.829110  0.660671  1
  Al  Al171  1  0.129632  0.304532  0.695753  1
  Al  Al172  1  0.628492  0.804424  0.697417  1
  Al  Al173  1  0.605095  0.424737  0.703354  1
  Al  Al174  1  0.104839  0.926215  0.704318  1
  Al  Al175  1  0.201157  0.449075  0.671607  1
  Al  Al176  1  0.702240  0.949143  0.671872  1
  Al  Al177  1  0.902026  0.436291  0.687494  1
  Al  Al178  1  0.402662  0.939649  0.688784  1
  Al  Al179  1  0.498013  0.459655  0.652266  1
  Al  Al180  1  0.997673  0.959858  0.652484  1
  Al  Al181  1  0.878469  0.055874  0.695937  1
  Al  Al182  1  0.381258  0.555182  0.695869  1
  Al  Al183  1  0.475962  0.078073  0.662156  1
  Al  Al184  1  0.976749  0.576929  0.662193  1
  Al  Al185  1  0.949623  0.199862  0.671527  1
  Al  Al186  1  0.453359  0.697566  0.671116  1
  Al  Al187  1  0.354683  0.175748  0.703323  1
  Al  Al188  1  0.853859  0.674867  0.703662  1
  Al  Al189  1  0.650558  0.187503  0.687418  1
  Al  Al190  1  0.152540  0.686044  0.688515  1
  Al  Al191  1  0.247886  0.210173  0.652180  1
  Al  Al192  1  0.748640  0.710027  0.652681  1
