# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73938817
_cell_length_b   20.94658770
_cell_length_c   59.84663569
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti144 Al48'
_cell_volume   7194.79830384
_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  0.315331  0.078975  0.329732  1
  Ti  Ti2  1  0.315595  0.773034  0.292060  1
  Ti  Ti3  1  0.315677  0.384703  0.366495  1
  Ti  Ti4  1  0.816523  0.078975  0.329732  1
  Ti  Ti5  1  0.816259  0.773034  0.292060  1
  Ti  Ti6  1  0.816177  0.384703  0.366495  1
  Ti  Ti7  1  0.565927  0.327602  0.329514  1
  Ti  Ti8  1  0.565927  0.023038  0.292485  1
  Ti  Ti9  1  0.565927  0.717471  0.255959  1
  Ti  Ti10  1  0.816989  0.211471  0.334800  1
  Ti  Ti11  1  0.817500  0.905270  0.297240  1
  Ti  Ti12  1  0.811086  0.600312  0.261569  1
  Ti  Ti13  1  0.314865  0.211471  0.334800  1
  Ti  Ti14  1  0.314354  0.905270  0.297240  1
  Ti  Ti15  1  0.320768  0.600312  0.261569  1
  Ti  Ti16  1  1.065927  0.155485  0.297092  1
  Ti  Ti17  1  1.065927  0.849020  0.259905  1
  Ti  Ti18  1  1.065927  0.461611  0.334410  1
  Ti  Ti19  1  0.812106  0.099640  0.261240  1
  Ti  Ti20  1  0.815849  0.711623  0.334740  1
  Ti  Ti21  1  0.815680  0.405524  0.297230  1
  Ti  Ti22  1  0.319748  0.099640  0.261240  1
  Ti  Ti23  1  0.316005  0.711623  0.334740  1
  Ti  Ti24  1  0.316174  0.405524  0.297230  1
  Ti  Ti25  1  1.065927  0.349374  0.260889  1
  Ti  Ti26  1  1.065927  0.960879  0.334599  1
  Ti  Ti27  1  1.065927  0.655090  0.297494  1
  Ti  Ti28  1  0.315030  0.272685  0.292150  1
  Ti  Ti29  1  0.315084  0.968187  0.256394  1
  Ti  Ti30  1  0.317941  0.537949  0.302422  1
  Ti  Ti31  1  0.816824  0.272685  0.292150  1
  Ti  Ti32  1  0.816770  0.968187  0.256394  1
  Ti  Ti33  1  0.813913  0.537949  0.302422  1
  Ti  Ti34  1  0.565927  0.216004  0.256179  1
  Ti  Ti35  1  0.565927  0.829229  0.329288  1
  Ti  Ti36  1  0.565927  0.482128  0.264929  1
  Ti  Ti37  1  0.315506  -0.003686  0.440878  1
  Ti  Ti38  1  0.315692  0.649807  0.376930  1
  Ti  Ti39  1  0.315097  0.302366  0.478099  1
  Ti  Ti40  1  0.816348  -0.003686  0.440878  1
  Ti  Ti41  1  0.816162  0.649807  0.376930  1
  Ti  Ti42  1  0.816757  0.302366  0.478099  1
  Ti  Ti43  1  0.565927  0.246221  0.441152  1
  Ti  Ti44  1  0.565927  0.940955  0.403793  1
  Ti  Ti45  1  0.565927  0.593796  0.339777  1
  Ti  Ti46  1  0.816035  0.128868  0.446147  1
  Ti  Ti47  1  0.814755  0.823048  0.408917  1
  Ti  Ti48  1  0.815262  0.517070  0.371708  1
  Ti  Ti49  1  0.315819  0.128868  0.446147  1
  Ti  Ti50  1  0.317099  0.823048  0.408917  1
  Ti  Ti51  1  0.316592  0.517070  0.371708  1
  Ti  Ti52  1  1.065927  0.072978  0.408787  1
  Ti  Ti53  1  1.065927  0.767338  0.371855  1
  Ti  Ti54  1  1.065927  0.379247  0.445843  1
  Ti  Ti55  1  0.815788  0.017074  0.371878  1
  Ti  Ti56  1  0.815022  0.628842  0.446056  1
  Ti  Ti57  1  0.815914  0.322985  0.408997  1
  Ti  Ti58  1  0.316066  0.017074  0.371878  1
  Ti  Ti59  1  0.316832  0.628842  0.446056  1
  Ti  Ti60  1  0.315940  0.322985  0.408997  1
  Ti  Ti61  1  1.065927  0.267722  0.371531  1
  Ti  Ti62  1  1.065927  0.878736  0.446121  1
  Ti  Ti63  1  1.065927  0.573144  0.408911  1
  Ti  Ti64  1  0.315202  0.190731  0.403794  1
  Ti  Ti65  1  0.315832  0.884592  0.366554  1
  Ti  Ti66  1  0.315770  0.496358  0.440914  1
  Ti  Ti67  1  0.816652  0.190731  0.403794  1
  Ti  Ti68  1  0.816022  0.884592  0.366554  1
  Ti  Ti69  1  0.816084  0.496358  0.440914  1
  Ti  Ti70  1  0.565927  0.134662  0.366920  1
  Ti  Ti71  1  0.565927  0.705868  0.413909  1
  Ti  Ti72  1  0.565927  0.439383  0.404038  1
  Ti  Ti73  1  0.315911  0.873088  0.525491  1
  Ti  Ti74  1  0.315634  0.608056  0.515297  1
  Ti  Ti75  1  0.316705  0.219751  0.589505  1
  Ti  Ti76  1  0.815943  0.873088  0.525491  1
  Ti  Ti77  1  0.816220  0.608056  0.515297  1
  Ti  Ti78  1  0.815149  0.219751  0.589505  1
  Ti  Ti79  1  0.565927  0.164310  0.552423  1
  Ti  Ti80  1  0.565927  0.817484  0.488230  1
  Ti  Ti81  1  0.565927  0.551076  0.478439  1
  Ti  Ti82  1  0.814697  0.046540  0.557466  1
  Ti  Ti83  1  0.815177  0.740420  0.520393  1
  Ti  Ti84  1  0.815975  0.434665  0.483352  1
  Ti  Ti85  1  0.317157  0.046540  0.557466  1
  Ti  Ti86  1  0.316677  0.740420  0.520393  1
  Ti  Ti87  1  0.315879  0.434665  0.483352  1
  Ti  Ti88  1  1.065927  -0.009467  0.520369  1
  Ti  Ti89  1  1.065927  0.684825  0.483239  1
  Ti  Ti90  1  1.065927  0.296310  0.557374  1
  Ti  Ti91  1  0.814876  0.934719  0.483183  1
  Ti  Ti92  1  0.816407  0.546395  0.557786  1
  Ti  Ti93  1  0.815833  0.240573  0.520428  1
  Ti  Ti94  1  0.316978  0.934719  0.483183  1
  Ti  Ti95  1  0.315447  0.546395  0.557786  1
  Ti  Ti96  1  0.316021  0.240573  0.520428  1
  Ti  Ti97  1  1.065927  0.184746  0.483049  1
  Ti  Ti98  1  1.065927  0.796439  0.557537  1
  Ti  Ti99  1  1.065927  0.490946  0.520210  1
  Ti  Ti100  1  0.315625  0.108077  0.515155  1
  Ti  Ti101  1  0.315943  0.761431  0.451238  1
  Ti  Ti102  1  0.314816  0.414094  0.552494  1
  Ti  Ti103  1  0.816229  0.108077  0.515155  1
  Ti  Ti104  1  0.815911  0.761431  0.451238  1
  Ti  Ti105  1  0.817038  0.414094  0.552494  1
  Ti  Ti106  1  0.565927  0.052698  0.478047  1
  Ti  Ti107  1  0.565927  0.662553  0.552825  1
  Ti  Ti108  1  0.565927  0.358011  0.515480  1
  Ti  Ti109  1  0.312160  0.831833  0.663226  1
  Ti  Ti110  1  0.316425  0.525971  0.627166  1
  Ti  Ti111  1  0.315599  0.095455  0.672872  1
  Ti  Ti112  1  0.819694  0.831833  0.663226  1
  Ti  Ti113  1  0.815429  0.525971  0.627166  1
  Ti  Ti114  1  0.816255  0.095455  0.672872  1
  Ti  Ti115  1  0.565927  0.040349  0.637025  1
  Ti  Ti116  1  0.565927  0.774996  0.627360  1
  Ti  Ti117  1  0.565927  0.470125  0.589727  1
  Ti  Ti118  1  0.815784  0.964001  0.668151  1
  Ti  Ti119  1  0.816156  0.658383  0.632376  1
  Ti  Ti120  1  0.816002  0.352106  0.594686  1
  Ti  Ti121  1  0.316070  0.964001  0.668151  1
  Ti  Ti122  1  0.315698  0.658383  0.632376  1
  Ti  Ti123  1  0.315852  0.352106  0.594686  1
  Ti  Ti124  1  1.065927  0.908089  0.632112  1
  Ti  Ti125  1  1.065927  0.602734  0.594809  1
  Ti  Ti126  1  1.065927  0.214531  0.668724  1
  Ti  Ti127  1  0.815340  0.852248  0.594522  1
  Ti  Ti128  1  0.815422  0.463202  0.667967  1
  Ti  Ti129  1  0.815204  0.158212  0.632069  1
  Ti  Ti130  1  0.316514  0.852248  0.594522  1
  Ti  Ti131  1  0.316432  0.463202  0.667967  1
  Ti  Ti132  1  0.316650  0.158212  0.632069  1
  Ti  Ti133  1  1.065927  0.102896  0.594515  1
  Ti  Ti134  1  1.065927  0.714992  0.668149  1
  Ti  Ti135  1  1.065927  0.407818  0.631928  1
  Ti  Ti136  1  0.315975  0.984755  0.599587  1
  Ti  Ti137  1  0.316603  0.719620  0.589618  1
  Ti  Ti138  1  0.313286  0.331622  0.663156  1
  Ti  Ti139  1  0.815879  0.984755  0.599587  1
  Ti  Ti140  1  0.815251  0.719620  0.589618  1
  Ti  Ti141  1  0.818568  0.331622  0.663156  1
  Ti  Ti142  1  0.565927  0.929151  0.562396  1
  Ti  Ti143  1  0.565927  0.582212  0.664386  1
  Ti  Ti144  1  0.565927  0.276040  0.627233  1
  Al  Al145  1  0.565927  0.349119  0.261595  1
  Al  Al146  1  0.565927  0.962183  0.334925  1
  Al  Al147  1  0.565927  0.656451  0.298191  1
  Al  Al148  1  1.065927  0.216275  0.255969  1
  Al  Al149  1  1.065927  0.827628  0.329095  1
  Al  Al150  1  1.065927  0.483986  0.266642  1
  Al  Al151  1  1.065927  0.328534  0.328861  1
  Al  Al152  1  1.065927  0.022764  0.292825  1
  Al  Al153  1  1.065927  0.715594  0.256208  1
  Al  Al154  1  0.565927  0.156428  0.298506  1
  Al  Al155  1  0.565927  0.851608  0.261359  1
  Al  Al156  1  0.565927  0.460899  0.334455  1
  Al  Al157  1  0.565927  0.268017  0.372183  1
  Al  Al158  1  0.565927  0.878953  0.446007  1
  Al  Al159  1  0.565927  0.572774  0.408860  1
  Al  Al160  1  1.065927  0.134103  0.366475  1
  Al  Al161  1  1.065927  0.706413  0.414428  1
  Al  Al162  1  1.065927  0.440043  0.403290  1
  Al  Al163  1  1.065927  0.245760  0.440651  1
  Al  Al164  1  1.065927  0.939287  0.403522  1
  Al  Al165  1  1.065927  0.594674  0.340061  1
  Al  Al166  1  0.565927  0.074029  0.409352  1
  Al  Al167  1  0.565927  0.767368  0.371692  1
  Al  Al168  1  0.565927  0.379572  0.446551  1
  Al  Al169  1  0.565927  0.185730  0.483614  1
  Al  Al170  1  0.565927  0.796027  0.557472  1
  Al  Al171  1  0.565927  0.491327  0.520975  1
  Al  Al172  1  1.065927  0.051068  0.477815  1
  Al  Al173  1  1.065927  0.663428  0.552088  1
  Al  Al174  1  1.065927  0.357438  0.514994  1
  Al  Al175  1  1.065927  0.162868  0.552046  1
  Al  Al176  1  1.065927  0.818030  0.488724  1
  Al  Al177  1  1.065927  0.551782  0.477656  1
  Al  Al178  1  0.565927  -0.009311  0.520250  1
  Al  Al179  1  0.565927  0.684430  0.483222  1
  Al  Al180  1  0.565927  0.297397  0.557881  1
  Al  Al181  1  0.565927  0.102336  0.594769  1
  Al  Al182  1  0.565927  0.715294  0.668539  1
  Al  Al183  1  0.565927  0.408660  0.631539  1
  Al  Al184  1  1.065927  0.929756  0.562868  1
  Al  Al185  1  1.065927  0.580093  0.663118  1
  Al  Al186  1  1.065927  0.274175  0.626075  1
  Al  Al187  1  1.065927  0.041201  0.636356  1
  Al  Al188  1  1.065927  0.775152  0.625839  1
  Al  Al189  1  1.065927  0.469199  0.589543  1
  Al  Al190  1  0.565927  0.907828  0.631284  1
  Al  Al191  1  0.565927  0.603127  0.595519  1
  Al  Al192  1  0.565927  0.212980  0.668451  1
