# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.22341532
_cell_length_b   14.21611875
_cell_length_c   46.14084676
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti63 Al189'
_cell_volume   8877.13567106
_cell_formula_units_Z   63
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  0.956929  0.289836  0.290422  1
  Ti  Ti2  1  0.288706  0.956599  0.290758  1
  Ti  Ti3  1  0.211348  0.211903  0.330348  1
  Ti  Ti4  1  0.583835  0.251622  0.310686  1
  Ti  Ti5  1  0.916782  0.917935  0.310670  1
  Ti  Ti6  1  0.250155  0.584567  0.310670  1
  Ti  Ti7  1  0.621976  0.624826  0.290423  1
  Ti  Ti8  1  0.544147  0.879105  0.330349  1
  Ti  Ti9  1  0.877017  0.544790  0.331625  1
  Ti  Ti10  1  0.838020  0.172248  0.351207  1
  Ti  Ti11  1  0.171257  0.839002  0.351082  1
  Ti  Ti12  1  0.093209  0.094208  0.393914  1
  Ti  Ti13  1  0.465844  0.133558  0.371903  1
  Ti  Ti14  1  0.799366  0.800410  0.372072  1
  Ti  Ti15  1  0.132694  0.467075  0.372069  1
  Ti  Ti16  1  0.504502  0.505766  0.351207  1
  Ti  Ti17  1  0.426487  0.760929  0.393914  1
  Ti  Ti18  1  0.759906  0.427624  0.393834  1
  Ti  Ti19  1  0.720369  0.054679  0.414404  1
  Ti  Ti20  1  0.053733  0.721421  0.414494  1
  Ti  Ti21  1  0.975292  0.976155  0.455979  1
  Ti  Ti22  1  0.347806  0.015469  0.435078  1
  Ti  Ti23  1  0.680916  0.682324  0.435289  1
  Ti  Ti24  1  0.014660  0.348579  0.435287  1
  Ti  Ti25  1  0.386990  0.388057  0.414404  1
  Ti  Ti26  1  0.308511  0.642934  0.455978  1
  Ti  Ti27  1  0.641899  0.309544  0.455965  1
  Ti  Ti28  1  0.602743  0.937080  0.476851  1
  Ti  Ti29  1  0.936104  0.603723  0.476943  1
  Ti  Ti30  1  0.857347  0.858132  0.518879  1
  Ti  Ti31  1  0.230031  0.897634  0.497895  1
  Ti  Ti32  1  0.563346  0.564301  0.497886  1
  Ti  Ti33  1  0.896698  0.230950  0.497886  1
  Ti  Ti34  1  0.269459  0.270364  0.476851  1
  Ti  Ti35  1  0.190546  0.524933  0.518879  1
  Ti  Ti36  1  0.523942  0.191528  0.518749  1
  Ti  Ti37  1  0.484732  0.819083  0.539734  1
  Ti  Ti38  1  0.818212  0.485774  0.539812  1
  Ti  Ti39  1  0.739627  0.740539  0.581321  1
  Ti  Ti40  1  0.112290  0.779827  0.560506  1
  Ti  Ti41  1  0.445471  0.446639  0.560417  1
  Ti  Ti42  1  0.779098  0.113014  0.560415  1
  Ti  Ti43  1  0.151521  0.152295  0.539734  1
  Ti  Ti44  1  0.073022  0.407146  0.581322  1
  Ti  Ti45  1  0.406320  0.073839  0.581278  1
  Ti  Ti46  1  0.366808  0.701036  0.601931  1
  Ti  Ti47  1  0.700244  0.367733  0.601948  1
  Ti  Ti48  1  0.622059  0.623022  0.644609  1
  Ti  Ti49  1  0.994236  0.661730  0.624033  1
  Ti  Ti50  1  0.327324  0.328009  0.623509  1
  Ti  Ti51  1  0.660514  0.994818  0.623508  1
  Ti  Ti52  1  0.033548  0.034297  0.601931  1
  Ti  Ti53  1  0.955561  0.289520  0.644609  1
  Ti  Ti54  1  0.288814  0.956277  0.644677  1
  Ti  Ti55  1  0.248366  0.584061  0.664824  1
  Ti  Ti56  1  0.582907  0.250329  0.664332  1
  Ti  Ti57  1  0.504024  0.504997  0.705542  1
  Ti  Ti58  1  0.876512  0.543935  0.685077  1
  Ti  Ti59  1  0.209770  0.210385  0.685196  1
  Ti  Ti60  1  0.542962  0.877195  0.685195  1
  Ti  Ti61  1  0.916623  0.915799  0.664815  1
  Ti  Ti62  1  0.837645  0.171371  0.705542  1
  Ti  Ti63  1  0.170997  0.838333  0.705235  1
  Al  Al64  1  0.936589  0.103778  0.299901  1
  Al  Al65  1  0.269652  0.770376  0.299823  1
  Al  Al66  1  0.190848  0.025901  0.342082  1
  Al  Al67  1  0.564013  0.064983  0.320208  1
  Al  Al68  1  0.897333  0.730893  0.320067  1
  Al  Al69  1  0.228983  0.398448  0.319965  1
  Al  Al70  1  0.602772  0.437923  0.299854  1
  Al  Al71  1  0.524113  0.692648  0.342024  1
  Al  Al72  1  0.972315  0.475046  0.281745  1
  Al  Al73  1  0.750072  0.084389  0.310123  1
  Al  Al74  1  0.083003  0.750782  0.309938  1
  Al  Al75  1  0.122809  0.123577  0.291186  1
  Al  Al76  1  0.378689  0.046446  0.330007  1
  Al  Al77  1  0.710256  0.712846  0.331165  1
  Al  Al78  1  0.045084  0.378031  0.331150  1
  Al  Al79  1  0.416611  0.417852  0.310123  1
  Al  Al80  1  0.455696  0.790694  0.291187  1
  Al  Al81  1  0.788715  0.456574  0.290175  1
  Al  Al82  1  0.770100  0.270575  0.299860  1
  Al  Al83  1  0.102563  0.937452  0.299829  1
  Al  Al84  1  0.024871  0.191902  0.342022  1
  Al  Al85  1  0.397220  0.231776  0.320213  1
  Al  Al86  1  0.730686  0.896743  0.319972  1
  Al  Al87  1  0.063131  0.565091  0.320070  1
  Al  Al88  1  0.435977  0.604397  0.299907  1
  Al  Al89  1  0.358122  0.858641  0.342079  1
  Al  Al90  1  0.807133  0.640199  0.281755  1
  Al  Al91  1  0.817957  0.986742  0.362202  1
  Al  Al92  1  0.151586  0.653523  0.362291  1
  Al  Al93  1  0.073704  0.907488  0.403752  1
  Al  Al94  1  0.446154  0.947431  0.382773  1
  Al  Al95  1  0.779038  0.614444  0.383280  1
  Al  Al96  1  0.113636  0.280268  0.383015  1
  Al  Al97  1  0.484809  0.320072  0.362244  1
  Al  Al98  1  0.406868  0.574228  0.403771  1
  Al  Al99  1  0.857353  0.358866  0.341835  1
  Al  Al100  1  0.632583  0.966941  0.372254  1
  Al  Al101  1  0.966053  0.633767  0.372467  1
  Al  Al102  1  0.005289  0.006296  0.351927  1
  Al  Al103  1  0.259314  0.927031  0.393479  1
  Al  Al104  1  0.592666  0.593839  0.393535  1
  Al  Al105  1  0.926120  0.260382  0.393535  1
  Al  Al106  1  0.299225  0.300298  0.372254  1
  Al  Al107  1  0.338546  0.673040  0.351926  1
  Al  Al108  1  0.671910  0.339660  0.351959  1
  Al  Al109  1  0.652338  0.152545  0.362243  1
  Al  Al110  1  0.985792  0.819321  0.362290  1
  Al  Al111  1  0.906528  0.074566  0.403772  1
  Al  Al112  1  0.279717  0.113865  0.382773  1
  Al  Al113  1  0.612552  0.781351  0.383019  1
  Al  Al114  1  0.946731  0.446748  0.383276  1
  Al  Al115  1  0.319007  0.485693  0.362200  1
  Al  Al116  1  0.239789  0.741400  0.403753  1
  Al  Al117  1  0.691091  0.525134  0.341832  1
  Al  Al118  1  0.701043  0.868337  0.424570  1
  Al  Al119  1  0.034429  0.534934  0.424641  1
  Al  Al120  1  0.955483  0.790025  0.466609  1
  Al  Al121  1  0.328055  0.829362  0.445799  1
  Al  Al122  1  0.661457  0.495970  0.445790  1
  Al  Al123  1  0.994777  0.162554  0.445813  1
  Al  Al124  1  0.367659  0.201622  0.424471  1
  Al  Al125  1  0.288766  0.456735  0.466567  1
  Al  Al126  1  0.740321  0.240877  0.403772  1
  Al  Al127  1  0.514629  0.849208  0.435272  1
  Al  Al128  1  0.848027  0.515690  0.435369  1
  Al  Al129  1  0.887036  0.888038  0.414251  1
  Al  Al130  1  0.141927  0.809571  0.456116  1
  Al  Al131  1  0.475202  0.476229  0.456080  1
  Al  Al132  1  0.808585  0.142848  0.456080  1
  Al  Al133  1  0.181546  0.182294  0.435271  1
  Al  Al134  1  0.220349  0.554721  0.414250  1
  Al  Al135  1  0.553612  0.221300  0.414178  1
  Al  Al136  1  0.533951  0.035330  0.424471  1
  Al  Al137  1  0.867264  0.702099  0.424642  1
  Al  Al138  1  0.789101  0.956402  0.466567  1
  Al  Al139  1  0.161705  0.995715  0.445799  1
  Al  Al140  1  0.494896  0.662436  0.445812  1
  Al  Al141  1  0.828314  0.329116  0.445790  1
  Al  Al142  1  0.200665  0.368713  0.424569  1
  Al  Al143  1  0.122391  0.623117  0.466608  1
  Al  Al144  1  0.573178  0.408019  0.403773  1
  Al  Al145  1  0.582934  0.750793  0.487500  1
  Al  Al146  1  0.916396  0.417374  0.487520  1
  Al  Al147  1  0.837959  0.671890  0.529225  1
  Al  Al148  1  0.210338  0.711223  0.508262  1
  Al  Al149  1  0.543663  0.377898  0.508212  1
  Al  Al150  1  0.877116  0.044447  0.508223  1
  Al  Al151  1  0.249784  0.083988  0.487424  1
  Al  Al152  1  0.171235  0.338530  0.529150  1
  Al  Al153  1  0.622132  0.123348  0.466505  1
  Al  Al154  1  0.396654  0.730973  0.497870  1
  Al  Al155  1  0.730048  0.397652  0.497892  1
  Al  Al156  1  0.769326  0.770306  0.476977  1
  Al  Al157  1  0.024033  0.691618  0.518853  1
  Al  Al158  1  0.357345  0.358324  0.518738  1
  Al  Al159  1  0.690738  0.024931  0.518738  1
  Al  Al160  1  0.063370  0.064257  0.497871  1
  Al  Al161  1  0.102685  0.436947  0.476976  1
  Al  Al162  1  0.435973  0.103595  0.476842  1
  Al  Al163  1  0.416374  0.917397  0.487424  1
  Al  Al164  1  0.749763  0.584007  0.487520  1
  Al  Al165  1  0.670958  0.838806  0.529151  1
  Al  Al166  1  0.043630  0.877930  0.508262  1
  Al  Al167  1  0.376853  0.544708  0.508224  1
  Al  Al168  1  0.710304  0.211258  0.508212  1
  Al  Al169  1  0.083180  0.250548  0.487499  1
  Al  Al170  1  0.004319  0.505529  0.529226  1
  Al  Al171  1  0.455713  0.289769  0.466505  1
  Al  Al172  1  0.465242  0.632728  0.549974  1
  Al  Al173  1  0.798669  0.299337  0.549989  1
  Al  Al174  1  0.719751  0.554439  0.592019  1
  Al  Al175  1  0.092254  0.593720  0.571293  1
  Al  Al176  1  0.425683  0.260237  0.571029  1
  Al  Al177  1  0.759011  0.926873  0.571099  1
  Al  Al178  1  0.131964  0.965980  0.549984  1
  Al  Al179  1  0.053077  0.220976  0.591978  1
  Al  Al180  1  0.504511  0.005241  0.529112  1
  Al  Al181  1  0.278573  0.613013  0.560440  1
  Al  Al182  1  0.612133  0.279675  0.560305  1
  Al  Al183  1  0.651462  0.652404  0.539660  1
  Al  Al184  1  0.906499  0.574019  0.581645  1
  Al  Al185  1  0.239624  0.240427  0.581434  1
  Al  Al186  1  0.572907  0.907144  0.581434  1
  Al  Al187  1  0.945474  0.946114  0.560439  1
  Al  Al188  1  0.984844  0.319024  0.539661  1
  Al  Al189  1  0.318151  0.985713  0.539637  1
  Al  Al190  1  0.298431  0.799511  0.549984  1
  Al  Al191  1  0.631787  0.466217  0.549990  1
  Al  Al192  1  0.553467  0.720587  0.591977  1
  Al  Al193  1  0.926185  0.759790  0.571292  1
  Al  Al194  1  0.259337  0.426548  0.571099  1
  Al  Al195  1  0.592701  0.093220  0.571028  1
  Al  Al196  1  0.965180  0.132790  0.549975  1
  Al  Al197  1  0.886933  0.387261  0.592018  1
  Al  Al198  1  0.337669  0.172083  0.529113  1
  Al  Al199  1  0.346472  0.514925  0.612566  1
  Al  Al200  1  0.680494  0.181203  0.612354  1
  Al  Al201  1  0.602963  0.436269  0.654019  1
  Al  Al202  1  0.975461  0.475139  0.633565  1
  Al  Al203  1  0.308445  0.141719  0.633502  1
  Al  Al204  1  0.641641  0.808500  0.633495  1
  Al  Al205  1  0.014394  0.847488  0.612755  1
  Al  Al206  1  0.936101  0.102599  0.653955  1
  Al  Al207  1  0.386368  0.887730  0.592003  1
  Al  Al208  1  0.160686  0.494824  0.623418  1
  Al  Al209  1  0.493939  0.161431  0.623362  1
  Al  Al210  1  0.533911  0.534816  0.602276  1
  Al  Al211  1  0.788299  0.455757  0.643820  1
  Al  Al212  1  0.121522  0.122196  0.643861  1
  Al  Al213  1  0.454737  0.788978  0.643862  1
  Al  Al214  1  0.827329  0.828173  0.623415  1
  Al  Al215  1  0.867325  0.201401  0.602275  1
  Al  Al216  1  0.200750  0.868239  0.602271  1
  Al  Al217  1  0.180000  0.681880  0.612759  1
  Al  Al218  1  0.513716  0.347980  0.612355  1
  Al  Al219  1  0.435166  0.603531  0.653956  1
  Al  Al220  1  0.807666  0.642932  0.633566  1
  Al  Al221  1  0.141027  0.309115  0.633497  1
  Al  Al222  1  0.474244  0.975916  0.633502  1
  Al  Al223  1  0.847433  0.013966  0.612562  1
  Al  Al224  1  0.768837  0.270393  0.654021  1
  Al  Al225  1  0.220222  0.053879  0.592002  1
  Al  Al226  1  0.230104  0.396709  0.675591  1
  Al  Al227  1  0.563458  0.063852  0.675747  1
  Al  Al228  1  0.485761  0.320403  0.714307  1
  Al  Al229  1  0.857255  0.357866  0.695930  1
  Al  Al230  1  0.190511  0.024524  0.695982  1
  Al  Al231  1  0.523137  0.691309  0.695909  1
  Al  Al232  1  0.896189  0.730851  0.675893  1
  Al  Al233  1  0.817518  0.988699  0.713951  1
  Al  Al234  1  0.269250  0.769493  0.653862  1
  Al  Al235  1  0.043566  0.377430  0.685759  1
  Al  Al236  1  0.377140  0.044569  0.685810  1
  Al  Al237  1  0.416570  0.417344  0.663748  1
  Al  Al238  1  0.670638  0.338001  0.705860  1
  Al  Al239  1  0.003597  0.003757  0.705372  1
  Al  Al240  1  0.336437  0.670976  0.705373  1
  Al  Al241  1  0.710002  0.710993  0.685759  1
  Al  Al242  1  0.749921  0.083988  0.663748  1
  Al  Al243  1  0.081218  0.748656  0.666051  1
  Al  Al244  1  0.063409  0.563626  0.675886  1
  Al  Al245  1  0.396410  0.230908  0.675742  1
  Al  Al246  1  0.321412  0.484867  0.713949  1
  Al  Al247  1  0.690467  0.524657  0.695924  1
  Al  Al248  1  0.023906  0.190534  0.695903  1
  Al  Al249  1  0.357123  0.857928  0.695976  1
  Al  Al250  1  0.729265  0.897544  0.675584  1
  Al  Al251  1  0.653108  0.153098  0.714300  1
  Al  Al252  1  0.102060  0.936673  0.653865  1
