# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.38601611
_cell_length_b   13.59661269
_cell_length_c   48.33611225
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.63399473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti162 Al162'
_cell_volume   11331.9224454
_cell_formula_units_Z   162
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  0.583794  0.399327  0.292301  1
  Ti  Ti2  1  0.085372  0.395443  0.292288  1
  Ti  Ti3  1  0.238660  0.370808  0.307993  1
  Ti  Ti4  1  0.418758  0.064430  0.292214  1
  Ti  Ti5  1  0.392841  0.346071  0.324274  1
  Ti  Ti6  1  0.572405  0.039798  0.307255  1
  Ti  Ti7  1  0.737867  0.372441  0.307773  1
  Ti  Ti8  1  0.918405  0.063581  0.291715  1
  Ti  Ti9  1  0.893271  0.346182  0.324052  1
  Ti  Ti10  1  0.071960  0.037894  0.307780  1
  Ti  Ti11  1  0.252930  0.730457  0.291710  1
  Ti  Ti12  1  0.226379  0.012525  0.323981  1
  Ti  Ti13  1  0.405452  0.706103  0.307910  1
  Ti  Ti14  1  0.559850  0.680024  0.324184  1
  Ti  Ti15  1  0.754428  0.725917  0.292600  1
  Ti  Ti16  1  0.767504  0.083164  0.277171  1
  Ti  Ti17  1  0.907018  0.704088  0.307576  1
  Ti  Ti18  1  0.101262  0.751535  0.276578  1
  Ti  Ti19  1  0.545360  0.320965  0.341127  1
  Ti  Ti20  1  0.046199  0.319398  0.340967  1
  Ti  Ti21  1  0.197344  0.295424  0.357391  1
  Ti  Ti22  1  0.379615  0.986373  0.340808  1
  Ti  Ti23  1  0.350254  0.271300  0.374393  1
  Ti  Ti24  1  0.531525  0.962128  0.356887  1
  Ti  Ti25  1  0.697253  0.296592  0.357527  1
  Ti  Ti26  1  0.878041  0.987775  0.340542  1
  Ti  Ti27  1  0.850145  0.271592  0.374418  1
  Ti  Ti28  1  0.030244  0.962841  0.357610  1
  Ti  Ti29  1  0.212491  0.653327  0.340606  1
  Ti  Ti30  1  0.183590  0.938318  0.374586  1
  Ti  Ti31  1  0.363652  0.629563  0.357411  1
  Ti  Ti32  1  0.516759  0.605091  0.374444  1
  Ti  Ti33  1  0.712758  0.653564  0.340861  1
  Ti  Ti34  1  0.725693  0.012429  0.324155  1
  Ti  Ti35  1  0.864357  0.629042  0.357320  1
  Ti  Ti36  1  0.059867  0.678243  0.324795  1
  Ti  Ti37  1  0.502861  0.246047  0.391232  1
  Ti  Ti38  1  0.002909  0.245577  0.391199  1
  Ti  Ti39  1  0.155420  0.220263  0.407725  1
  Ti  Ti40  1  0.336335  0.912414  0.391171  1
  Ti  Ti41  1  0.308048  0.195363  0.424439  1
  Ti  Ti42  1  0.488947  0.887168  0.407587  1
  Ti  Ti43  1  0.655255  0.220713  0.407718  1
  Ti  Ti44  1  0.836093  0.912767  0.391105  1
  Ti  Ti45  1  0.807673  0.195516  0.424438  1
  Ti  Ti46  1  0.988497  0.887245  0.407806  1
  Ti  Ti47  1  0.169552  0.579176  0.391217  1
  Ti  Ti48  1  0.141152  0.862245  0.424590  1
  Ti  Ti49  1  0.321826  0.554047  0.407801  1
  Ti  Ti50  1  0.474450  0.529096  0.424579  1
  Ti  Ti51  1  0.669633  0.579473  0.391249  1
  Ti  Ti52  1  0.683270  0.937405  0.374153  1
  Ti  Ti53  1  0.822155  0.553920  0.407758  1
  Ti  Ti54  1  0.016653  0.604311  0.374690  1
  Ti  Ti55  1  0.460449  0.170286  0.441143  1
  Ti  Ti56  1  0.960235  0.170289  0.441214  1
  Ti  Ti57  1  0.112856  0.145102  0.457903  1
  Ti  Ti58  1  0.293680  0.837030  0.441223  1
  Ti  Ti59  1  0.265515  0.120023  0.474604  1
  Ti  Ti60  1  0.446238  0.811891  0.457858  1
  Ti  Ti61  1  0.612823  0.145126  0.457795  1
  Ti  Ti62  1  0.793674  0.837137  0.441210  1
  Ti  Ti63  1  0.765308  0.120006  0.474565  1
  Ti  Ti64  1  0.946097  0.811891  0.457951  1
  Ti  Ti65  1  0.127013  0.503685  0.441257  1
  Ti  Ti66  1  0.098674  0.786792  0.474707  1
  Ti  Ti67  1  0.279447  0.478560  0.457911  1
  Ti  Ti68  1  0.432042  0.453503  0.474642  1
  Ti  Ti69  1  0.627052  0.503912  0.441291  1
  Ti  Ti70  1  0.641267  0.862103  0.424407  1
  Ti  Ti71  1  0.779567  0.478598  0.457932  1
  Ti  Ti72  1  0.974481  0.528759  0.424590  1
  Ti  Ti73  1  0.418021  0.094890  0.491299  1
  Ti  Ti74  1  0.917871  0.094889  0.491354  1
  Ti  Ti75  1  0.070428  0.069709  0.508047  1
  Ti  Ti76  1  0.251253  0.761667  0.491391  1
  Ti  Ti77  1  0.223022  0.044601  0.524734  1
  Ti  Ti78  1  0.403799  0.736509  0.508048  1
  Ti  Ti79  1  0.570442  0.069727  0.507981  1
  Ti  Ti80  1  0.751308  0.761706  0.491408  1
  Ti  Ti81  1  0.722915  0.044589  0.524740  1
  Ti  Ti82  1  0.903714  0.736508  0.508131  1
  Ti  Ti83  1  0.084602  0.428235  0.491361  1
  Ti  Ti84  1  0.056195  0.711378  0.524826  1
  Ti  Ti85  1  0.237064  0.403082  0.508014  1
  Ti  Ti86  1  0.389601  0.377950  0.524680  1
  Ti  Ti87  1  0.584626  0.428337  0.491353  1
  Ti  Ti88  1  0.598808  0.786797  0.474636  1
  Ti  Ti89  1  0.737128  0.403073  0.508020  1
  Ti  Ti90  1  0.932066  0.453362  0.474669  1
  Ti  Ti91  1  0.375598  0.019511  0.541490  1
  Ti  Ti92  1  0.875453  0.019478  0.541539  1
  Ti  Ti93  1  0.028034  0.994299  0.558222  1
  Ti  Ti94  1  0.208809  0.686267  0.541534  1
  Ti  Ti95  1  0.180603  0.969202  0.574874  1
  Ti  Ti96  1  0.361394  0.661109  0.558176  1
  Ti  Ti97  1  0.528037  0.994350  0.558173  1
  Ti  Ti98  1  0.708964  0.686285  0.541571  1
  Ti  Ti99  1  0.680493  0.969304  0.574976  1
  Ti  Ti100  1  0.861327  0.661099  0.558309  1
  Ti  Ti101  1  0.042206  0.352747  0.541459  1
  Ti  Ti102  1  0.013661  0.636027  0.574950  1
  Ti  Ti103  1  0.194673  0.327589  0.558124  1
  Ti  Ti104  1  0.347157  0.302538  0.574779  1
  Ti  Ti105  1  0.542206  0.352794  0.541422  1
  Ti  Ti106  1  0.556395  0.711405  0.524793  1
  Ti  Ti107  1  0.694741  0.327571  0.558117  1
  Ti  Ti108  1  0.889632  0.377811  0.524722  1
  Ti  Ti109  1  0.333119  0.944107  0.591688  1
  Ti  Ti110  1  0.832778  0.944298  0.591831  1
  Ti  Ti111  1  0.985495  0.918903  0.608357  1
  Ti  Ti112  1  0.166179  0.610959  0.591686  1
  Ti  Ti113  1  0.138361  0.893565  0.624881  1
  Ti  Ti114  1  0.318780  0.585666  0.608146  1
  Ti  Ti115  1  0.485552  0.918845  0.608239  1
  Ti  Ti116  1  0.666612  0.610698  0.591580  1
  Ti  Ti117  1  0.638477  0.893985  0.625154  1
  Ti  Ti118  1  0.818953  0.585297  0.608287  1
  Ti  Ti119  1  0.999802  0.277333  0.591609  1
  Ti  Ti120  1  0.971323  0.560055  0.624759  1
  Ti  Ti121  1  0.152269  0.252004  0.608214  1
  Ti  Ti122  1  0.304871  0.227077  0.624788  1
  Ti  Ti123  1  0.499674  0.277491  0.591605  1
  Ti  Ti124  1  0.513934  0.635929  0.574848  1
  Ti  Ti125  1  0.652083  0.252175  0.608174  1
  Ti  Ti126  1  0.847247  0.302208  0.574845  1
  Ti  Ti127  1  0.290942  0.868487  0.642095  1
  Ti  Ti128  1  0.790234  0.869550  0.642454  1
  Ti  Ti129  1  0.942865  0.844739  0.658936  1
  Ti  Ti130  1  0.123836  0.535437  0.641957  1
  Ti  Ti131  1  0.095390  0.818397  0.674996  1
  Ti  Ti132  1  0.276102  0.511123  0.658268  1
  Ti  Ti133  1  0.443347  0.844081  0.658725  1
  Ti  Ti134  1  0.624875  0.534937  0.641657  1
  Ti  Ti135  1  0.595861  0.819084  0.675115  1
  Ti  Ti136  1  0.776927  0.510317  0.658713  1
  Ti  Ti137  1  0.957776  0.201724  0.641852  1
  Ti  Ti138  1  0.928538  0.484860  0.674870  1
  Ti  Ti139  1  0.110397  0.176984  0.658708  1
  Ti  Ti140  1  0.262202  0.152818  0.674777  1
  Ti  Ti141  1  0.457585  0.202306  0.642090  1
  Ti  Ti142  1  0.471221  0.559846  0.624688  1
  Ti  Ti143  1  0.608720  0.178405  0.658494  1
  Ti  Ti144  1  0.804695  0.225986  0.624944  1
  Ti  Ti145  1  0.248202  0.792644  0.692289  1
  Ti  Ti146  1  0.748005  0.793511  0.691899  1
  Ti  Ti147  1  0.902792  0.771053  0.707616  1
  Ti  Ti148  1  0.081440  0.461078  0.692119  1
  Ti  Ti149  1  0.053816  0.748061  0.722246  1
  Ti  Ti150  1  0.237695  0.434304  0.707135  1
  Ti  Ti151  1  0.403387  0.766451  0.707653  1
  Ti  Ti152  1  0.583029  0.460076  0.691465  1
  Ti  Ti153  1  0.552632  0.743909  0.722533  1
  Ti  Ti154  1  0.736745  0.434532  0.707660  1
  Ti  Ti155  1  0.915722  0.127300  0.691564  1
  Ti  Ti156  1  0.886954  0.413956  0.722198  1
  Ti  Ti157  1  0.070679  0.102463  0.707681  1
  Ti  Ti158  1  0.222446  0.082790  0.722774  1
  Ti  Ti159  1  0.415280  0.126441  0.691892  1
  Ti  Ti160  1  0.428293  0.485670  0.675143  1
  Ti  Ti161  1  0.567202  0.106219  0.706744  1
  Ti  Ti162  1  0.761268  0.151154  0.675423  1
  Al  Al163  1  0.655913  0.206533  0.307327  1
  Al  Al164  1  0.157242  0.203732  0.307112  1
  Al  Al165  1  0.349546  0.253647  0.277889  1
  Al  Al166  1  0.490616  0.871701  0.307027  1
  Al  Al167  1  0.502959  0.231553  0.291743  1
  Al  Al168  1  0.643012  0.847072  0.323413  1
  Al  Al169  1  0.809230  0.182036  0.324479  1
  Al  Al170  1  0.989688  0.871742  0.307299  1
  Al  Al171  1  1.002195  0.229414  0.292285  1
  Al  Al172  1  0.180579  0.918009  0.277221  1
  Al  Al173  1  0.324377  0.537818  0.307133  1
  Al  Al174  1  0.336380  0.897458  0.291601  1
  Al  Al175  1  0.515692  0.588383  0.277828  1
  Al  Al176  1  0.669503  0.563400  0.291829  1
  Al  Al177  1  0.824876  0.536699  0.307422  1
  Al  Al178  1  0.836039  0.894119  0.291426  1
  Al  Al179  1  0.018823  0.588172  0.277189  1
  Al  Al180  1  0.171419  0.561573  0.291294  1
  Al  Al181  1  0.614348  0.129473  0.357595  1
  Al  Al182  1  0.114505  0.128658  0.357620  1
  Al  Al183  1  0.308450  0.178746  0.325251  1
  Al  Al184  1  0.447900  0.795887  0.357642  1
  Al  Al185  1  0.461896  0.154786  0.341463  1
  Al  Al186  1  0.600772  0.770953  0.374150  1
  Al  Al187  1  0.766755  0.104446  0.374180  1
  Al  Al188  1  0.947669  0.795998  0.357634  1
  Al  Al189  1  0.961349  0.154462  0.341498  1
  Al  Al190  1  0.141984  0.845961  0.325584  1
  Al  Al191  1  0.281024  0.462446  0.357685  1
  Al  Al192  1  0.294618  0.821637  0.341424  1
  Al  Al193  1  0.474468  0.513380  0.325324  1
  Al  Al194  1  0.628042  0.488680  0.341612  1
  Al  Al195  1  0.781151  0.462624  0.357712  1
  Al  Al196  1  0.795384  0.821093  0.341435  1
  Al  Al197  1  0.975903  0.512247  0.325120  1
  Al  Al198  1  0.128382  0.487644  0.341565  1
  Al  Al199  1  0.571888  0.053766  0.407533  1
  Al  Al200  1  0.071705  0.053837  0.407820  1
  Al  Al201  1  0.267315  0.103773  0.374394  1
  Al  Al202  1  0.405076  0.720629  0.407743  1
  Al  Al203  1  0.419838  0.078810  0.390931  1
  Al  Al204  1  0.557879  0.695675  0.424523  1
  Al  Al205  1  0.724338  0.028845  0.424365  1
  Al  Al206  1  0.905056  0.720664  0.407758  1
  Al  Al207  1  0.919023  0.079159  0.391034  1
  Al  Al208  1  0.100423  0.770735  0.374584  1
  Al  Al209  1  0.238472  0.387092  0.407733  1
  Al  Al210  1  0.252571  0.745792  0.391060  1
  Al  Al211  1  0.433455  0.437784  0.374566  1
  Al  Al212  1  0.585982  0.412836  0.391212  1
  Al  Al213  1  0.738482  0.387433  0.407803  1
  Al  Al214  1  0.752976  0.745721  0.391039  1
  Al  Al215  1  0.933859  0.437124  0.374422  1
  Al  Al216  1  0.086153  0.412133  0.391158  1
  Al  Al217  1  0.529612  0.978455  0.457811  1
  Al  Al218  1  0.029447  0.978503  0.457946  1
  Al  Al219  1  0.224637  0.028850  0.424574  1
  Al  Al220  1  0.362802  0.645282  0.457944  1
  Al  Al221  1  0.377269  0.003624  0.441165  1
  Al  Al222  1  0.515423  0.620199  0.474678  1
  Al  Al223  1  0.682045  0.953398  0.474583  1
  Al  Al224  1  0.862866  0.645251  0.457960  1
  Al  Al225  1  0.876953  0.003751  0.441214  1
  Al  Al226  1  0.057786  0.695581  0.424624  1
  Al  Al227  1  0.196246  0.311747  0.457871  1
  Al  Al228  1  0.210333  0.670454  0.441284  1
  Al  Al229  1  0.391104  0.362303  0.424543  1
  Al  Al230  1  0.543736  0.337184  0.441252  1
  Al  Al231  1  0.696165  0.311893  0.457889  1
  Al  Al232  1  0.710541  0.670481  0.441266  1
  Al  Al233  1  0.891166  0.362150  0.424546  1
  Al  Al234  1  0.043779  0.336911  0.441242  1
  Al  Al235  1  0.487149  0.903110  0.508024  1
  Al  Al236  1  0.987026  0.903131  0.508101  1
  Al  Al237  1  0.182089  0.953402  0.474660  1
  Al  Al238  1  0.320386  0.569839  0.508058  1
  Al  Al239  1  0.334680  0.928265  0.491334  1
  Al  Al240  1  0.472993  0.544698  0.524744  1
  Al  Al241  1  0.639671  0.878013  0.524798  1
  Al  Al242  1  0.820471  0.569808  0.508106  1
  Al  Al243  1  0.834557  0.928299  0.491373  1
  Al  Al244  1  0.015350  0.620098  0.474699  1
  Al  Al245  1  0.153795  0.236358  0.508009  1
  Al  Al246  1  0.167878  0.594986  0.491396  1
  Al  Al247  1  0.348768  0.286709  0.474576  1
  Al  Al248  1  0.501299  0.261584  0.491284  1
  Al  Al249  1  0.653754  0.236380  0.507979  1
  Al  Al250  1  0.668024  0.595038  0.491402  1
  Al  Al251  1  0.848667  0.286667  0.474598  1
  Al  Al252  1  1.001267  0.261507  0.491328  1
  Al  Al253  1  0.444688  0.827705  0.558179  1
  Al  Al254  1  0.944472  0.827792  0.558297  1
  Al  Al255  1  0.139623  0.877990  0.524793  1
  Al  Al256  1  0.277855  0.494401  0.558127  1
  Al  Al257  1  0.292230  0.852899  0.541502  1
  Al  Al258  1  0.430470  0.469126  0.574720  1
  Al  Al259  1  0.597375  0.802605  0.574958  1
  Al  Al260  1  0.778080  0.494202  0.558156  1
  Al  Al261  1  0.792139  0.852935  0.541596  1
  Al  Al262  1  0.972922  0.544641  0.524803  1
  Al  Al263  1  0.111341  0.160911  0.558144  1
  Al  Al264  1  0.125424  0.519568  0.541511  1
  Al  Al265  1  0.306345  0.211246  0.524699  1
  Al  Al266  1  0.458869  0.186166  0.541437  1
  Al  Al267  1  0.611251  0.160970  0.558123  1
  Al  Al268  1  0.625590  0.519527  0.541458  1
  Al  Al269  1  0.806269  0.211187  0.524710  1
  Al  Al270  1  0.958869  0.186062  0.541466  1
  Al  Al271  1  0.402387  0.752395  0.608380  1
  Al  Al272  1  0.901955  0.752736  0.608582  1
  Al  Al273  1  0.097116  0.802547  0.574914  1
  Al  Al274  1  0.235436  0.419080  0.608222  1
  Al  Al275  1  0.249940  0.777520  0.591664  1
  Al  Al276  1  0.387970  0.393947  0.624828  1
  Al  Al277  1  0.555028  0.727323  0.624897  1
  Al  Al278  1  0.735990  0.418619  0.608272  1
  Al  Al279  1  0.749934  0.777604  0.591850  1
  Al  Al280  1  0.930501  0.468960  0.574809  1
  Al  Al281  1  0.069150  0.085597  0.608350  1
  Al  Al282  1  0.083189  0.444038  0.591608  1
  Al  Al283  1  0.263934  0.135746  0.574823  1
  Al  Al284  1  0.416597  0.110841  0.591670  1
  Al  Al285  1  0.568806  0.085760  0.608327  1
  Al  Al286  1  0.583284  0.444058  0.591511  1
  Al  Al287  1  0.763763  0.135719  0.574856  1
  Al  Al288  1  0.916581  0.110620  0.591642  1
  Al  Al289  1  0.359768  0.677010  0.658049  1
  Al  Al290  1  0.859780  0.677379  0.658108  1
  Al  Al291  1  0.054301  0.727211  0.625144  1
  Al  Al292  1  0.192946  0.343930  0.657997  1
  Al  Al293  1  0.207285  0.702179  0.641761  1
  Al  Al294  1  0.346530  0.318717  0.674227  1
  Al  Al295  1  0.512985  0.651168  0.673563  1
  Al  Al296  1  0.693604  0.343371  0.657836  1
  Al  Al297  1  0.707540  0.701894  0.641749  1
  Al  Al298  1  0.887987  0.393213  0.624989  1
  Al  Al299  1  0.027043  0.010392  0.658074  1
  Al  Al300  1  0.040839  0.368530  0.641749  1
  Al  Al301  1  0.221482  0.060178  0.625065  1
  Al  Al302  1  0.373980  0.035431  0.641806  1
  Al  Al303  1  0.526354  0.010301  0.657934  1
  Al  Al304  1  0.540484  0.369227  0.641668  1
  Al  Al305  1  0.720846  0.060599  0.625275  1
  Al  Al306  1  0.873910  0.035386  0.641825  1
  Al  Al307  1  0.318936  0.600858  0.707726  1
  Al  Al308  1  0.820051  0.603472  0.707926  1
  Al  Al309  1  0.011164  0.650214  0.674894  1
  Al  Al310  1  0.151101  0.270956  0.708129  1
  Al  Al311  1  0.165300  0.625507  0.692014  1
  Al  Al312  1  0.305035  0.243750  0.722358  1
  Al  Al313  1  0.474024  0.578047  0.722161  1
  Al  Al314  1  0.652659  0.269506  0.707072  1
  Al  Al315  1  0.665692  0.625480  0.692009  1
  Al  Al316  1  0.845043  0.316110  0.674715  1
  Al  Al317  1  0.986880  0.937451  0.707970  1
  Al  Al318  1  0.998801  0.292670  0.691871  1
  Al  Al319  1  0.179299  0.983266  0.675229  1
  Al  Al320  1  0.332333  0.958853  0.692239  1
  Al  Al321  1  0.486410  0.935589  0.708056  1
  Al  Al322  1  0.496804  0.295428  0.692126  1
  Al  Al323  1  0.678009  0.984796  0.675759  1
  Al  Al324  1  0.831271  0.960523  0.692175  1
