# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61637503
_cell_length_b   23.88672016
_cell_length_c   47.62507403
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.27768974
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti64 Al128'
_cell_volume   6345.30150128
_cell_formula_units_Z   64
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  0.606724  0.771952  0.284324  1
  Ti  Ti2  1  0.991759  0.517268  0.297899  1
  Ti  Ti3  1  0.707024  0.604067  0.274621  1
  Ti  Ti4  1  0.331350  0.845637  0.317104  1
  Ti  Ti5  1  0.866352  0.263186  0.312285  1
  Ti  Ti6  1  0.753573  0.026409  0.270633  1
  Ti  Ti7  1  0.954037  0.098861  0.302925  1
  Ti  Ti8  1  0.064898  0.350255  0.288638  1
  Ti  Ti9  1  0.122724  0.756869  0.341528  1
  Ti  Ti10  1  0.496363  0.502664  0.356318  1
  Ti  Ti11  1  0.205012  0.591803  0.331745  1
  Ti  Ti12  1  0.836713  0.831382  0.376091  1
  Ti  Ti13  1  0.376177  0.249434  0.371407  1
  Ti  Ti14  1  0.251284  0.009187  0.326510  1
  Ti  Ti15  1  0.460354  0.084375  0.361571  1
  Ti  Ti16  1  0.578226  0.337771  0.346341  1
  Ti  Ti17  1  0.630376  0.742266  0.400965  1
  Ti  Ti18  1  0.005580  0.488682  0.415513  1
  Ti  Ti19  1  0.711224  0.577775  0.391162  1
  Ti  Ti20  1  0.342901  0.817003  0.435240  1
  Ti  Ti21  1  0.883455  0.235382  0.430337  1
  Ti  Ti22  1  0.754127  0.995569  0.386515  1
  Ti  Ti23  1  0.966470  0.070546  0.420579  1
  Ti  Ti24  1  0.088296  0.324195  0.405937  1
  Ti  Ti25  1  0.137081  0.728372  0.459724  1
  Ti  Ti26  1  0.513228  0.474836  0.474465  1
  Ti  Ti27  1  0.219266  0.563557  0.449874  1
  Ti  Ti28  1  0.849598  0.803182  0.494104  1
  Ti  Ti29  1  0.390531  0.221337  0.489285  1
  Ti  Ti30  1  0.260744  0.981831  0.445011  1
  Ti  Ti31  1  0.473113  0.056697  0.479470  1
  Ti  Ti32  1  0.595419  0.310160  0.464685  1
  Ti  Ti33  1  0.644405  0.714267  0.518725  1
  Ti  Ti34  1  0.020190  0.460798  0.533531  1
  Ti  Ti35  1  0.726332  0.549628  0.508910  1
  Ti  Ti36  1  0.357077  0.789127  0.553205  1
  Ti  Ti37  1  0.897443  0.207408  0.548321  1
  Ti  Ti38  1  0.767366  0.967776  0.504112  1
  Ti  Ti39  1  0.979937  0.042593  0.538471  1
  Ti  Ti40  1  0.102543  0.296122  0.523750  1
  Ti  Ti41  1  0.151666  0.700419  0.577618  1
  Ti  Ti42  1  0.527155  0.446763  0.592277  1
  Ti  Ti43  1  0.233346  0.535582  0.567859  1
  Ti  Ti44  1  0.864255  0.775388  0.611702  1
  Ti  Ti45  1  0.403663  0.193191  0.607034  1
  Ti  Ti46  1  0.274543  0.953954  0.562975  1
  Ti  Ti47  1  0.487173  0.028698  0.597230  1
  Ti  Ti48  1  0.608785  0.282277  0.582704  1
  Ti  Ti49  1  0.659414  0.686587  0.636623  1
  Ti  Ti50  1  0.030702  0.433185  0.651877  1
  Ti  Ti51  1  0.740177  0.521532  0.626788  1
  Ti  Ti52  1  0.375105  0.761767  0.671704  1
  Ti  Ti53  1  0.911527  0.179160  0.666451  1
  Ti  Ti54  1  0.782772  0.939575  0.622126  1
  Ti  Ti55  1  0.994158  0.014093  0.656667  1
  Ti  Ti56  1  0.113607  0.268295  0.641897  1
  Ti  Ti57  1  0.167614  0.672099  0.695273  1
  Ti  Ti58  1  0.529894  0.420723  0.709573  1
  Ti  Ti59  1  0.244128  0.507779  0.685912  1
  Ti  Ti60  1  0.894670  0.744541  0.727584  1
  Ti  Ti61  1  0.425800  0.166887  0.723575  1
  Ti  Ti62  1  0.291735  0.925322  0.681111  1
  Ti  Ti63  1  0.493270  0.999016  0.713870  1
  Ti  Ti64  1  0.623714  0.253688  0.700320  1
  Al  Al65  1  0.489850  0.515248  0.297517  1
  Al  Al66  1  0.409035  0.681331  0.307154  1
  Al  Al67  1  0.911514  0.681660  0.307161  1
  Al  Al68  1  0.204202  0.605359  0.274322  1
  Al  Al69  1  0.109054  0.771668  0.284027  1
  Al  Al70  1  0.787343  0.426854  0.323052  1
  Al  Al71  1  0.785603  0.441045  0.267209  1
  Al  Al72  1  0.830291  0.846967  0.317356  1
  Al  Al73  1  0.251794  0.026460  0.269598  1
  Al  Al74  1  0.153115  0.188214  0.280006  1
  Al  Al75  1  0.661158  0.186495  0.279895  1
  Al  Al76  1  0.452342  0.100610  0.303240  1
  Al  Al77  1  0.367694  0.261682  0.312432  1
  Al  Al78  1  0.539614  0.934300  0.292236  1
  Al  Al79  1  0.042777  0.934495  0.292240  1
  Al  Al80  1  0.565685  0.351047  0.288121  1
  Al  Al81  1  0.997694  0.502418  0.356653  1
  Al  Al82  1  0.917862  0.667485  0.366317  1
  Al  Al83  1  0.416688  0.666919  0.366297  1
  Al  Al84  1  0.704667  0.592242  0.332737  1
  Al  Al85  1  0.622930  0.755788  0.342368  1
  Al  Al86  1  0.292205  0.413027  0.380868  1
  Al  Al87  1  0.285755  0.427214  0.321410  1
  Al  Al88  1  0.336283  0.831726  0.376186  1
  Al  Al89  1  0.751491  0.008487  0.327995  1
  Al  Al90  1  0.665396  0.174200  0.337574  1
  Al  Al91  1  0.162904  0.173816  0.337568  1
  Al  Al92  1  0.961365  0.084390  0.361612  1
  Al  Al93  1  0.875901  0.249102  0.371365  1
  Al  Al94  1  0.043972  0.920419  0.351708  1
  Al  Al95  1  0.542594  0.920970  0.351735  1
  Al  Al96  1  0.078395  0.338321  0.347206  1
  Al  Al97  1  0.505669  0.488191  0.415386  1
  Al  Al98  1  0.423860  0.653346  0.425398  1
  Al  Al99  1  0.925169  0.652674  0.425347  1
  Al  Al100  1  0.211165  0.578185  0.390875  1
  Al  Al101  1  0.130530  0.741920  0.400640  1
  Al  Al102  1  0.800652  0.399194  0.440144  1
  Al  Al103  1  0.791058  0.413575  0.381196  1
  Al  Al104  1  0.842591  0.817753  0.435172  1
  Al  Al105  1  0.254271  0.995207  0.385949  1
  Al  Al106  1  0.171475  0.160204  0.396028  1
  Al  Al107  1  0.671891  0.159588  0.395975  1
  Al  Al108  1  0.466061  0.071270  0.420570  1
  Al  Al109  1  0.383805  0.234741  0.430308  1
  Al  Al110  1  0.548469  0.905947  0.410678  1
  Al  Al111  1  0.048923  0.906609  0.410727  1
  Al  Al112  1  0.587992  0.324785  0.405665  1
  Al  Al113  1  0.013502  0.474244  0.474500  1
  Al  Al114  1  0.931838  0.639250  0.484335  1
  Al  Al115  1  0.431754  0.638632  0.484292  1
  Al  Al116  1  0.719047  0.564165  0.450002  1
  Al  Al117  1  0.637542  0.727670  0.459801  1
  Al  Al118  1  0.307965  0.385172  0.499079  1
  Al  Al119  1  0.300749  0.399853  0.440130  1
  Al  Al120  1  0.349354  0.803652  0.494229  1
  Al  Al121  1  0.760997  0.981162  0.445225  1
  Al  Al122  1  0.678403  0.146309  0.454946  1
  Al  Al123  1  0.178340  0.145712  0.454913  1
  Al  Al124  1  0.973034  0.057137  0.479532  1
  Al  Al125  1  0.890697  0.220829  0.489293  1
  Al  Al126  1  0.055503  0.892184  0.469616  1
  Al  Al127  1  0.554763  0.892794  0.469655  1
  Al  Al128  1  0.095169  0.310712  0.464833  1
  Al  Al129  1  0.520445  0.460244  0.533384  1
  Al  Al130  1  0.438599  0.625253  0.543282  1
  Al  Al131  1  0.939276  0.624656  0.543249  1
  Al  Al132  1  0.226037  0.550137  0.508901  1
  Al  Al133  1  0.144718  0.713829  0.518662  1
  Al  Al134  1  0.815180  0.371104  0.558086  1
  Al  Al135  1  0.807652  0.385786  0.499137  1
  Al  Al136  1  0.856712  0.789792  0.552993  1
  Al  Al137  1  0.267546  0.967304  0.503989  1
  Al  Al138  1  0.184910  0.132333  0.513903  1
  Al  Al139  1  0.685622  0.131716  0.513860  1
  Al  Al140  1  0.479743  0.043297  0.538392  1
  Al  Al141  1  0.397784  0.206802  0.548191  1
  Al  Al142  1  0.562113  0.878162  0.528562  1
  Al  Al143  1  0.062228  0.878774  0.528600  1
  Al  Al144  1  0.602273  0.296712  0.523718  1
  Al  Al145  1  0.027394  0.446169  0.592554  1
  Al  Al146  1  0.946079  0.611377  0.602220  1
  Al  Al147  1  0.446282  0.610759  0.602167  1
  Al  Al148  1  0.733102  0.536226  0.567885  1
  Al  Al149  1  0.651932  0.699696  0.577623  1
  Al  Al150  1  0.319254  0.357384  0.617020  1
  Al  Al151  1  0.314410  0.371763  0.558072  1
  Al  Al152  1  0.364086  0.775750  0.612268  1
  Al  Al153  1  0.774935  0.953203  0.563046  1
  Al  Al154  1  0.692411  0.118292  0.572848  1
  Al  Al155  1  0.191788  0.117619  0.572797  1
  Al  Al156  1  0.987027  0.029045  0.597553  1
  Al  Al157  1  0.903967  0.192782  0.607319  1
  Al  Al158  1  0.070127  0.864349  0.587489  1
  Al  Al159  1  0.569003  0.865009  0.587539  1
  Al  Al160  1  0.108432  0.282765  0.582832  1
  Al  Al161  1  0.531367  0.432641  0.651010  1
  Al  Al162  1  0.451347  0.597148  0.660626  1
  Al  Al163  1  0.954246  0.596766  0.660621  1
  Al  Al164  1  0.239618  0.521861  0.626829  1
  Al  Al165  1  0.160390  0.686576  0.636583  1
  Al  Al166  1  0.827642  0.343744  0.676808  1
  Al  Al167  1  0.819839  0.357932  0.617350  1
  Al  Al168  1  0.874651  0.762464  0.670223  1
  Al  Al169  1  0.282638  0.939228  0.622031  1
  Al  Al170  1  0.198221  0.104045  0.631898  1
  Al  Al171  1  0.699974  0.103481  0.631878  1
  Al  Al172  1  0.493331  0.015181  0.655824  1
  Al  Al173  1  0.411577  0.178726  0.665458  1
  Al  Al174  1  0.578240  0.849986  0.646483  1
  Al  Al175  1  0.079048  0.850539  0.646507  1
  Al  Al176  1  0.614742  0.268540  0.641567  1
  Al  Al177  1  0.031467  0.419895  0.710098  1
  Al  Al178  1  0.962267  0.584450  0.718299  1
  Al  Al179  1  0.455961  0.582769  0.718191  1
  Al  Al180  1  0.744015  0.509289  0.685759  1
  Al  Al181  1  0.667632  0.670358  0.694954  1
  Al  Al182  1  0.341471  0.329899  0.731007  1
  Al  Al183  1  0.328880  0.344103  0.675165  1
  Al  Al184  1  0.392975  0.744497  0.728617  1
  Al  Al185  1  0.791952  0.923982  0.680863  1
  Al  Al186  1  0.707828  0.089303  0.691034  1
  Al  Al187  1  0.205002  0.089630  0.691041  1
  Al  Al188  1  0.995354  0.999292  0.714166  1
  Al  Al189  1  0.924235  0.165597  0.723874  1
  Al  Al190  1  0.092062  0.836452  0.705974  1
  Al  Al191  1  0.588691  0.836658  0.705980  1
  Al  Al192  1  0.119828  0.255703  0.700697  1
