# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.08389028
_cell_length_b   15.05709450
_cell_length_c   47.02178014
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.10828461
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti216 Al72'
_cell_volume   10652.1242319
_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  0.477005  0.139728  0.354357  1
  Ti  Ti2  1  0.456122  0.850719  0.317171  1
  Ti  Ti3  1  0.444569  0.563611  0.282942  1
  Ti  Ti4  1  0.810338  0.806394  0.354357  1
  Ti  Ti5  1  0.789455  0.517386  0.317171  1
  Ti  Ti6  1  0.143671  0.473061  0.354357  1
  Ti  Ti7  1  0.777902  0.230278  0.282942  1
  Ti  Ti8  1  0.122788  0.184053  0.317171  1
  Ti  Ti9  1  0.111235  0.896944  0.282942  1
  Ti  Ti10  1  0.222245  0.051222  0.293508  1
  Ti  Ti11  1  0.261434  0.623791  0.366156  1
  Ti  Ti12  1  0.242005  0.337908  0.329679  1
  Ti  Ti13  1  0.555578  0.717889  0.293508  1
  Ti  Ti14  1  0.594768  0.290457  0.366156  1
  Ti  Ti15  1  0.888912  0.384556  0.293508  1
  Ti  Ti16  1  0.575338  0.004574  0.329679  1
  Ti  Ti17  1  0.928101  0.957124  0.366156  1
  Ti  Ti18  1  0.908671  0.671241  0.329679  1
  Ti  Ti19  1  0.430132  0.957842  0.365850  1
  Ti  Ti20  1  0.409624  0.671742  0.328518  1
  Ti  Ti21  1  0.390506  0.382770  0.293235  1
  Ti  Ti22  1  0.763466  0.624509  0.365850  1
  Ti  Ti23  1  0.742957  0.338408  0.328518  1
  Ti  Ti24  1  0.096799  0.291176  0.365850  1
  Ti  Ti25  1  0.723839  0.049437  0.293235  1
  Ti  Ti26  1  0.076291  0.005075  0.328518  1
  Ti  Ti27  1  0.057172  0.716104  0.293235  1
  Ti  Ti28  1  0.298647  0.163253  0.335975  1
  Ti  Ti29  1  0.278261  0.874766  0.299195  1
  Ti  Ti30  1  0.318169  0.450472  0.372595  1
  Ti  Ti31  1  0.631980  0.829920  0.335975  1
  Ti  Ti32  1  0.611594  0.541433  0.299195  1
  Ti  Ti33  1  0.965314  0.496586  0.335975  1
  Ti  Ti34  1  0.651503  0.117139  0.372595  1
  Ti  Ti35  1  0.944927  0.208100  0.299195  1
  Ti  Ti36  1  0.984836  0.783805  0.372595  1
  Ti  Ti37  1  0.442709  0.209802  0.300026  1
  Ti  Ti38  1  0.487573  0.783861  0.372231  1
  Ti  Ti39  1  0.465948  0.495791  0.335952  1
  Ti  Ti40  1  0.776042  0.876469  0.300026  1
  Ti  Ti41  1  0.820907  0.450527  0.372231  1
  Ti  Ti42  1  0.109375  0.543136  0.300026  1
  Ti  Ti43  1  0.799282  0.162458  0.335952  1
  Ti  Ti44  1  0.154240  0.117194  0.372231  1
  Ti  Ti45  1  0.132615  0.829125  0.335952  1
  Ti  Ti46  1  0.251427  0.981016  0.347132  1
  Ti  Ti47  1  0.230717  0.694980  0.310104  1
  Ti  Ti48  1  0.271000  0.268538  0.384702  1
  Ti  Ti49  1  0.584760  0.647683  0.347132  1
  Ti  Ti50  1  0.564050  0.361646  0.310104  1
  Ti  Ti51  1  0.918093  0.314350  0.347132  1
  Ti  Ti52  1  0.604334  0.935204  0.384702  1
  Ti  Ti53  1  0.897384  0.028313  0.310104  1
  Ti  Ti54  1  0.937667  0.601871  0.384702  1
  Ti  Ti55  1  0.538819  1.000213  0.465788  1
  Ti  Ti56  1  0.518377  0.713393  0.428668  1
  Ti  Ti57  1  0.498108  0.426573  0.391942  1
  Ti  Ti58  1  0.872153  0.666880  0.465788  1
  Ti  Ti59  1  0.851711  0.380060  0.428668  1
  Ti  Ti60  1  0.205486  0.333547  0.465788  1
  Ti  Ti61  1  0.831442  0.093240  0.391942  1
  Ti  Ti62  1  0.185044  0.046727  0.428668  1
  Ti  Ti63  1  0.164775  0.759906  0.391942  1
  Ti  Ti64  1  0.281824  0.911163  0.403814  1
  Ti  Ti65  1  0.322721  0.484898  0.478157  1
  Ti  Ti66  1  0.302235  0.197852  0.440971  1
  Ti  Ti67  1  0.615158  0.577829  0.403814  1
  Ti  Ti68  1  0.656055  0.151565  0.478157  1
  Ti  Ti69  1  0.948491  0.244496  0.403814  1
  Ti  Ti70  1  0.635569  0.864519  0.440971  1
  Ti  Ti71  1  0.989388  0.818232  0.478157  1
  Ti  Ti72  1  0.968902  0.531186  0.440971  1
  Ti  Ti73  1  0.491002  0.818988  0.477701  1
  Ti  Ti74  1  0.470515  0.532185  0.440591  1
  Ti  Ti75  1  0.450443  0.244672  0.403666  1
  Ti  Ti76  1  0.824335  0.485655  0.477701  1
  Ti  Ti77  1  0.803849  0.198852  0.440591  1
  Ti  Ti78  1  0.157669  0.152321  0.477701  1
  Ti  Ti79  1  0.783776  0.911338  0.403666  1
  Ti  Ti80  1  0.137182  0.865518  0.440591  1
  Ti  Ti81  1  0.117109  0.578005  0.403666  1
  Ti  Ti82  1  0.359957  0.023833  0.447048  1
  Ti  Ti83  1  0.339403  0.736560  0.409978  1
  Ti  Ti84  1  0.380351  0.310898  0.484153  1
  Ti  Ti85  1  0.693290  0.690500  0.447048  1
  Ti  Ti86  1  0.672736  0.403227  0.409978  1
  Ti  Ti87  1  0.026623  0.357166  0.447048  1
  Ti  Ti88  1  0.713685  0.977564  0.484153  1
  Ti  Ti89  1  0.006069  0.069894  0.409978  1
  Ti  Ti90  1  0.047018  0.644231  0.484153  1
  Ti  Ti91  1  0.507665  0.070749  0.409416  1
  Ti  Ti92  1  0.548786  0.644942  0.483776  1
  Ti  Ti93  1  0.528213  0.357843  0.446762  1
  Ti  Ti94  1  0.840998  0.737415  0.409416  1
  Ti  Ti95  1  0.882120  0.311609  0.483776  1
  Ti  Ti96  1  0.174331  0.404082  0.409416  1
  Ti  Ti97  1  0.861547  0.024510  0.446762  1
  Ti  Ti98  1  0.215453  0.978275  0.483776  1
  Ti  Ti99  1  0.194880  0.691176  0.446762  1
  Ti  Ti100  1  0.312057  0.842475  0.458937  1
  Ti  Ti101  1  0.291703  0.555627  0.421707  1
  Ti  Ti102  1  0.332582  0.129526  0.496079  1
  Ti  Ti103  1  0.645391  0.509141  0.458937  1
  Ti  Ti104  1  0.625036  0.222294  0.421707  1
  Ti  Ti105  1  0.978724  0.175808  0.458937  1
  Ti  Ti106  1  0.665915  0.796193  0.496079  1
  Ti  Ti107  1  0.958370  0.888961  0.421707  1
  Ti  Ti108  1  0.999249  0.462860  0.496079  1
  Ti  Ti109  1  0.600221  0.861202  0.577390  1
  Ti  Ti110  1  0.579867  0.574354  0.540160  1
  Ti  Ti111  1  0.559342  0.287303  0.503018  1
  Ti  Ti112  1  0.933554  0.527868  0.577390  1
  Ti  Ti113  1  0.913200  0.241021  0.540160  1
  Ti  Ti114  1  0.266888  0.194535  0.577390  1
  Ti  Ti115  1  0.892675  0.953970  0.503018  1
  Ti  Ti116  1  0.246533  0.907688  0.540160  1
  Ti  Ti117  1  0.226009  0.620636  0.503018  1
  Ti  Ti118  1  0.343138  0.771887  0.515321  1
  Ti  Ti119  1  0.384260  0.346080  0.589681  1
  Ti  Ti120  1  0.363711  0.058986  0.552335  1
  Ti  Ti121  1  0.676471  0.438554  0.515321  1
  Ti  Ti122  1  0.717593  0.012747  0.589681  1
  Ti  Ti123  1  0.009804  0.105220  0.515321  1
  Ti  Ti124  1  0.697044  0.725653  0.552335  1
  Ti  Ti125  1  0.050926  0.679414  0.589681  1
  Ti  Ti126  1  0.030377  0.392320  0.552335  1
  Ti  Ti127  1  0.552521  0.680269  0.589119  1
  Ti  Ti128  1  0.531967  0.392996  0.552049  1
  Ti  Ti129  1  0.511573  0.105931  0.514944  1
  Ti  Ti130  1  0.885855  0.346936  0.589119  1
  Ti  Ti131  1  0.865301  0.059663  0.552049  1
  Ti  Ti132  1  0.219188  0.013602  0.589119  1
  Ti  Ti133  1  0.844906  0.772598  0.514944  1
  Ti  Ti134  1  0.198634  0.726329  0.552049  1
  Ti  Ti135  1  0.178239  0.439265  0.514944  1
  Ti  Ti136  1  0.421409  0.884644  0.558505  1
  Ti  Ti137  1  0.400922  0.597841  0.521395  1
  Ti  Ti138  1  0.441481  0.172157  0.595431  1
  Ti  Ti139  1  0.754742  0.551311  0.558505  1
  Ti  Ti140  1  0.734255  0.264508  0.521395  1
  Ti  Ti141  1  0.088075  0.217977  0.558505  1
  Ti  Ti142  1  0.774815  0.838824  0.595431  1
  Ti  Ti143  1  0.067589  0.931175  0.521395  1
  Ti  Ti144  1  0.108148  0.505491  0.595431  1
  Ti  Ti145  1  0.569203  0.931931  0.520940  1
  Ti  Ti146  1  0.610100  0.505666  0.595283  1
  Ti  Ti147  1  0.589689  0.218977  0.558126  1
  Ti  Ti148  1  0.902536  0.598597  0.520940  1
  Ti  Ti149  1  0.943433  0.172333  0.595283  1
  Ti  Ti150  1  0.235869  0.265264  0.520940  1
  Ti  Ti151  1  0.923022  0.885644  0.558126  1
  Ti  Ti152  1  0.276767  0.839000  0.595283  1
  Ti  Ti153  1  0.256355  0.552310  0.558126  1
  Ti  Ti154  1  0.373547  0.703436  0.570429  1
  Ti  Ti155  1  0.353105  0.416616  0.533308  1
  Ti  Ti156  1  0.393816  0.990256  0.607155  1
  Ti  Ti157  1  0.706880  0.370102  0.570429  1
  Ti  Ti158  1  0.686438  0.083283  0.533308  1
  Ti  Ti159  1  0.040213  0.036769  0.570429  1
  Ti  Ti160  1  0.727149  0.656923  0.607155  1
  Ti  Ti161  1  0.019771  0.749949  0.533308  1
  Ti  Ti162  1  0.060482  0.323589  0.607155  1
  Ti  Ti163  1  0.661207  0.721849  0.688993  1
  Ti  Ti164  1  0.640497  0.435813  0.651964  1
  Ti  Ti165  1  0.620924  0.148292  0.614394  1
  Ti  Ti166  1  0.994540  0.388516  0.688993  1
  Ti  Ti167  1  0.973831  0.102479  0.651964  1
  Ti  Ti168  1  0.327874  0.055183  0.688993  1
  Ti  Ti169  1  0.954257  0.814958  0.614394  1
  Ti  Ti170  1  0.307164  0.769146  0.651964  1
  Ti  Ti171  1  0.287590  0.481625  0.614394  1
  Ti  Ti172  1  0.404351  0.632968  0.626865  1
  Ti  Ti173  1  0.449215  0.207027  0.699071  1
  Ti  Ti174  1  0.425976  0.921038  0.663145  1
  Ti  Ti175  1  0.737684  0.299635  0.626865  1
  Ti  Ti176  1  0.782549  0.873693  0.699071  1
  Ti  Ti177  1  0.071017  0.966302  0.626865  1
  Ti  Ti178  1  0.759309  0.587704  0.663145  1
  Ti  Ti179  1  0.115882  0.540360  0.699071  1
  Ti  Ti180  1  0.092643  0.254371  0.663145  1
  Ti  Ti181  1  0.613663  0.542063  0.699901  1
  Ti  Ti182  1  0.593277  0.253576  0.663122  1
  Ti  Ti183  1  0.573755  0.966357  0.626501  1
  Ti  Ti184  1  0.946997  0.208729  0.699901  1
  Ti  Ti185  1  0.926611  0.920243  0.663122  1
  Ti  Ti186  1  0.280330  0.875396  0.699901  1
  Ti  Ti187  1  0.907088  0.633024  0.626501  1
  Ti  Ti188  1  0.259944  0.586909  0.663122  1
  Ti  Ti189  1  0.240421  0.299690  0.626501  1
  Ti  Ti190  1  0.482300  0.745087  0.670579  1
  Ti  Ti191  1  0.461792  0.458987  0.633246  1
  Ti  Ti192  1  0.501418  0.034059  0.705862  1
  Ti  Ti193  1  0.815633  0.411754  0.670579  1
  Ti  Ti194  1  0.795125  0.125653  0.633246  1
  Ti  Ti195  1  0.148967  0.078421  0.670579  1
  Ti  Ti196  1  0.834752  0.700726  0.705862  1
  Ti  Ti197  1  0.128458  0.792320  0.633246  1
  Ti  Ti198  1  0.168085  0.367392  0.705862  1
  Ti  Ti199  1  0.630490  0.793038  0.632941  1
  Ti  Ti200  1  0.669679  0.365607  0.705589  1
  Ti  Ti201  1  0.649919  0.078921  0.669417  1
  Ti  Ti202  1  0.963823  0.459705  0.632941  1
  Ti  Ti203  1  0.003012  0.032274  0.705589  1
  Ti  Ti204  1  0.297156  0.126372  0.632941  1
  Ti  Ti205  1  0.983253  0.745588  0.669417  1
  Ti  Ti206  1  0.336346  0.698940  0.705589  1
  Ti  Ti207  1  0.316586  0.412255  0.669417  1
  Ti  Ti208  1  0.435803  0.566110  0.681925  1
  Ti  Ti209  1  0.414919  0.277101  0.644740  1
  Ti  Ti210  1  0.447355  0.853218  0.716154  1
  Ti  Ti211  1  0.769136  0.232776  0.681925  1
  Ti  Ti212  1  0.748253  0.943768  0.644740  1
  Ti  Ti213  1  0.102469  0.899443  0.681925  1
  Ti  Ti214  1  0.780689  0.519885  0.716154  1
  Ti  Ti215  1  0.081586  0.610435  0.644740  1
  Ti  Ti216  1  0.114022  0.186551  0.716154  1
  Al  Al217  1  0.269520  0.233086  0.282719  1
  Al  Al218  1  0.309906  0.805952  0.354458  1
  Al  Al219  1  0.289383  0.519461  0.316837  1
  Al  Al220  1  0.602853  0.899753  0.282719  1
  Al  Al221  1  0.643239  0.472619  0.354458  1
  Al  Al222  1  0.936187  0.566420  0.282719  1
  Al  Al223  1  0.622716  0.186128  0.316837  1
  Al  Al224  1  0.976573  0.139286  0.354458  1
  Al  Al225  1  0.956050  0.852795  0.316837  1
  Al  Al226  1  0.398572  0.026682  0.311126  1
  Al  Al227  1  0.438673  0.601828  0.384802  1
  Al  Al228  1  0.418372  0.314725  0.348737  1
  Al  Al229  1  0.731905  0.693349  0.311126  1
  Al  Al230  1  0.772006  0.268495  0.384802  1
  Al  Al231  1  0.065238  0.360016  0.311126  1
  Al  Al232  1  0.751705  0.981391  0.348737  1
  Al  Al233  1  0.105340  0.935162  0.384802  1
  Al  Al234  1  0.085038  0.648058  0.348737  1
  Al  Al235  1  0.330547  0.093187  0.391216  1
  Al  Al236  1  0.371402  0.667448  0.465581  1
  Al  Al237  1  0.350797  0.380581  0.428345  1
  Al  Al238  1  0.663880  0.759854  0.391216  1
  Al  Al239  1  0.704735  0.334115  0.465581  1
  Al  Al240  1  0.997213  0.426521  0.391216  1
  Al  Al241  1  0.684130  0.047248  0.428345  1
  Al  Al242  1  0.038068  1.000782  0.465581  1
  Al  Al243  1  0.017463  0.713915  0.428345  1
  Al  Al244  1  0.458945  0.888296  0.421986  1
  Al  Al245  1  0.500025  0.462401  0.496420  1
  Al  Al246  1  0.479673  0.175190  0.459300  1
  Al  Al247  1  0.792278  0.554963  0.421986  1
  Al  Al248  1  0.833358  0.129068  0.496420  1
  Al  Al249  1  0.125612  0.221629  0.421986  1
  Al  Al250  1  0.813006  0.841857  0.459300  1
  Al  Al251  1  0.166692  0.795734  0.496420  1
  Al  Al252  1  0.146340  0.508524  0.459300  1
  Al  Al253  1  0.391899  0.954428  0.502677  1
  Al  Al254  1  0.432979  0.528533  0.577111  1
  Al  Al255  1  0.412251  0.241639  0.539797  1
  Al  Al256  1  0.725232  0.621095  0.502677  1
  Al  Al257  1  0.766312  0.195200  0.577111  1
  Al  Al258  1  0.058566  0.287761  0.502677  1
  Al  Al259  1  0.745584  0.908305  0.539797  1
  Al  Al260  1  0.099646  0.861866  0.577111  1
  Al  Al261  1  0.078918  0.574972  0.539797  1
  Al  Al262  1  0.520522  0.749381  0.533515  1
  Al  Al263  1  0.561377  0.323642  0.607880  1
  Al  Al264  1  0.541127  0.036248  0.570752  1
  Al  Al265  1  0.853856  0.416047  0.533515  1
  Al  Al266  1  0.894711  0.990308  0.607880  1
  Al  Al267  1  0.187189  0.082714  0.533515  1
  Al  Al268  1  0.874461  0.702914  0.570752  1
  Al  Al269  1  0.228044  0.656975  0.607880  1
  Al  Al270  1  0.207794  0.369581  0.570752  1
  Al  Al271  1  0.453251  0.815001  0.614294  1
  Al  Al272  1  0.493352  0.390147  0.687971  1
  Al  Al273  1  0.473552  0.102104  0.650360  1
  Al  Al274  1  0.786584  0.481667  0.614294  1
  Al  Al275  1  0.826686  0.056813  0.687971  1
  Al  Al276  1  0.119918  0.148334  0.614294  1
  Al  Al277  1  0.806886  0.768771  0.650360  1
  Al  Al278  1  0.160019  0.723480  0.687971  1
  Al  Al279  1  0.140219  0.435438  0.650360  1
  Al  Al280  1  0.582018  0.610877  0.644639  1
  Al  Al281  1  0.622404  0.183743  0.716378  1
  Al  Al282  1  0.602541  0.897368  0.682260  1
  Al  Al283  1  0.915352  0.277543  0.644639  1
  Al  Al284  1  0.955738  0.850409  0.716378  1
  Al  Al285  1  0.248685  0.944210  0.644639  1
  Al  Al286  1  0.935875  0.564034  0.682260  1
  Al  Al287  1  0.289071  0.517076  0.716378  1
  Al  Al288  1  0.269208  0.230701  0.682260  1
