# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.86854241
_cell_length_b   5.61718381
_cell_length_c   47.63146292
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.39961218
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti64 Al128'
_cell_volume   6343.81286316
_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  0.261962  0.406676  0.314721  1
  Ti  Ti2  1  0.770988  0.635032  0.286716  1
  Ti  Ti3  1  0.350681  0.603067  0.290732  1
  Ti  Ti4  1  0.844488  0.360576  0.319540  1
  Ti  Ti5  1  0.025172  0.759020  0.273039  1
  Ti  Ti6  1  0.516266  0.523257  0.300572  1
  Ti  Ti7  1  0.097792  0.488130  0.305369  1
  Ti  Ti8  1  0.602734  0.717987  0.276879  1
  Ti  Ti9  1  0.248503  0.920541  0.373761  1
  Ti  Ti10  1  0.755772  0.156816  0.343890  1
  Ti  Ti11  1  0.336550  0.121045  0.348799  1
  Ti  Ti12  1  0.830276  0.878243  0.378528  1
  Ti  Ti13  1  0.008102  0.283575  0.328912  1
  Ti  Ti14  1  0.502055  0.038794  0.359133  1
  Ti  Ti15  1  0.083297  1.001336  0.364019  1
  Ti  Ti16  1  0.591020  0.238139  0.334291  1
  Ti  Ti17  1  0.234356  0.436583  0.432787  1
  Ti  Ti18  1  0.741357  0.676619  0.403426  1
  Ti  Ti19  1  0.323086  0.637863  0.408310  1
  Ti  Ti20  1  0.815992  0.395484  0.437664  1
  Ti  Ti21  1  0.994591  0.799215  0.388923  1
  Ti  Ti22  1  0.487716  0.556615  0.418018  1
  Ti  Ti23  1  0.069550  0.517032  0.423003  1
  Ti  Ti24  1  0.576879  0.757194  0.393689  1
  Ti  Ti25  1  0.220345  0.953155  0.491747  1
  Ti  Ti26  1  0.727435  0.193881  0.462192  1
  Ti  Ti27  1  0.309035  0.154298  0.467145  1
  Ti  Ti28  1  0.802156  0.912441  0.496533  1
  Ti  Ti29  1  0.980867  0.315392  0.447433  1
  Ti  Ti30  1  0.473741  0.073497  0.476971  1
  Ti  Ti31  1  0.055697  0.033598  0.481930  1
  Ti  Ti32  1  0.562521  0.274596  0.452376  1
  Ti  Ti33  1  0.206449  0.470309  0.550857  1
  Ti  Ti34  1  0.713264  0.710975  0.521164  1
  Ti  Ti35  1  0.294962  0.671143  0.526238  1
  Ti  Ti36  1  0.788044  0.429330  0.555592  1
  Ti  Ti37  1  0.966848  0.832328  0.506527  1
  Ti  Ti38  1  0.459669  0.590269  0.535990  1
  Ti  Ti39  1  0.041632  0.550716  0.540910  1
  Ti  Ti40  1  0.548505  0.791536  0.511370  1
  Ti  Ti41  1  0.192304  0.987870  0.609574  1
  Ti  Ti42  1  0.699368  0.227479  0.580043  1
  Ti  Ti43  1  0.281156  0.187846  0.585244  1
  Ti  Ti44  1  0.774304  0.945254  0.614097  1
  Ti  Ti45  1  0.952992  0.349177  0.565375  1
  Ti  Ti46  1  0.445544  0.106602  0.594712  1
  Ti  Ti47  1  0.027697  0.068209  0.599689  1
  Ti  Ti48  1  0.534414  0.308117  0.570286  1
  Ti  Ti49  1  0.178605  0.507303  0.669081  1
  Ti  Ti50  1  0.685623  0.743027  0.638994  1
  Ti  Ti51  1  0.267441  0.705663  0.644705  1
  Ti  Ti52  1  0.760702  0.460885  0.674130  1
  Ti  Ti53  1  0.938462  0.866289  0.624453  1
  Ti  Ti54  1  0.431774  0.623722  0.654284  1
  Ti  Ti55  1  0.012608  0.588227  0.658894  1
  Ti  Ti56  1  0.520295  0.823895  0.629175  1
  Ti  Ti57  1  0.164329  0.025348  0.725829  1
  Ti  Ti58  1  0.670974  0.255887  0.697666  1
  Ti  Ti59  1  0.252458  0.220742  0.703191  1
  Ti  Ti60  1  0.743576  0.985168  0.729988  1
  Ti  Ti61  1  0.924241  0.383974  0.683478  1
  Ti  Ti62  1  0.420538  0.142728  0.711738  1
  Ti  Ti63  1  0.997919  0.109499  0.716281  1
  Ti  Ti64  1  0.506863  0.337130  0.688183  1
  Al  Al65  1  0.932599  0.563150  0.294533  1
  Al  Al66  1  0.440927  0.807058  0.268696  1
  Al  Al67  1  0.933786  0.065669  0.294807  1
  Al  Al68  1  0.440476  0.312455  0.268659  1
  Al  Al69  1  0.349673  0.105127  0.290212  1
  Al  Al70  1  0.845755  0.860526  0.319829  1
  Al  Al71  1  0.261345  0.906139  0.314665  1
  Al  Al72  1  0.770636  0.137319  0.286401  1
  Al  Al73  1  0.186137  0.691113  0.282405  1
  Al  Al74  1  0.680353  0.435903  0.309464  1
  Al  Al75  1  0.186251  0.197230  0.282417  1
  Al  Al76  1  0.680384  0.938654  0.309368  1
  Al  Al77  1  0.099296  0.987801  0.305695  1
  Al  Al78  1  0.603162  0.220099  0.276633  1
  Al  Al79  1  0.025391  0.261321  0.272019  1
  Al  Al80  1  0.514895  0.024002  0.300518  1
  Al  Al81  1  0.919704  0.080884  0.354180  1
  Al  Al82  1  0.426271  0.322783  0.325245  1
  Al  Al83  1  0.919549  0.579734  0.354141  1
  Al  Al84  1  0.426092  0.821945  0.325138  1
  Al  Al85  1  0.337306  0.620830  0.349449  1
  Al  Al86  1  0.830398  0.377789  0.378575  1
  Al  Al87  1  0.248124  0.420685  0.373803  1
  Al  Al88  1  0.754997  0.657568  0.344776  1
  Al  Al89  1  0.173006  0.205172  0.339978  1
  Al  Al90  1  0.666325  0.957678  0.368781  1
  Al  Al91  1  0.172959  0.703370  0.339966  1
  Al  Al92  1  0.666326  0.456412  0.368809  1
  Al  Al93  1  0.083315  0.500529  0.364046  1
  Al  Al94  1  0.591514  0.738503  0.335235  1
  Al  Al95  1  0.007536  0.783561  0.330407  1
  Al  Al96  1  0.501836  0.538715  0.359226  1
  Al  Al97  1  0.905259  0.596773  0.413118  1
  Al  Al98  1  0.412213  0.839465  0.383591  1
  Al  Al99  1  0.905271  0.097528  0.413120  1
  Al  Al100  1  0.412282  0.337955  0.383614  1
  Al  Al101  1  0.323483  0.137785  0.408102  1
  Al  Al102  1  0.816540  0.895252  0.437597  1
  Al  Al103  1  0.233933  0.936820  0.432742  1
  Al  Al104  1  0.741160  0.176713  0.403092  1
  Al  Al105  1  0.158905  0.719087  0.398430  1
  Al  Al106  1  0.652079  0.475056  0.427886  1
  Al  Al107  1  0.158928  0.218760  0.398436  1
  Al  Al108  1  0.652067  0.976013  0.427876  1
  Al  Al109  1  0.070044  0.016914  0.423002  1
  Al  Al110  1  0.577132  0.257163  0.393421  1
  Al  Al111  1  0.994354  0.299524  0.388376  1
  Al  Al112  1  0.487458  0.056666  0.418003  1
  Al  Al113  1  0.891518  0.114086  0.472059  1
  Al  Al114  1  0.398414  0.355454  0.442608  1
  Al  Al115  1  0.891500  0.613721  0.472057  1
  Al  Al116  1  0.398428  0.855670  0.442604  1
  Al  Al117  1  0.309426  0.654111  0.467254  1
  Al  Al118  1  0.802461  0.412272  0.496635  1
  Al  Al119  1  0.219978  0.453288  0.491789  1
  Al  Al120  1  0.726925  0.694225  0.462269  1
  Al  Al121  1  0.145009  0.235255  0.457380  1
  Al  Al122  1  0.637914  0.992926  0.486781  1
  Al  Al123  1  0.144999  0.734957  0.457378  1
  Al  Al124  1  0.637921  0.492590  0.486783  1
  Al  Al125  1  0.055968  0.533377  0.481957  1
  Al  Al126  1  0.562900  0.774321  0.452491  1
  Al  Al127  1  0.980406  0.815674  0.447652  1
  Al  Al128  1  0.473373  0.573638  0.476987  1
  Al  Al129  1  0.877469  0.630622  0.530990  1
  Al  Al130  1  0.384330  0.872275  0.501576  1
  Al  Al131  1  0.877486  0.131032  0.530988  1
  Al  Al132  1  0.384333  0.372350  0.501577  1
  Al  Al133  1  0.295401  0.170951  0.526194  1
  Al  Al134  1  0.788540  0.929040  0.555388  1
  Al  Al135  1  0.206008  0.970555  0.550717  1
  Al  Al136  1  0.712979  0.211173  0.521112  1
  Al  Al137  1  0.131068  0.751746  0.516365  1
  Al  Al138  1  0.623868  0.509327  0.545702  1
  Al  Al139  1  0.131061  0.252090  0.516364  1
  Al  Al140  1  0.623872  0.009682  0.545706  1
  Al  Al141  1  0.042117  0.050379  0.540840  1
  Al  Al142  1  0.548831  0.291429  0.511356  1
  Al  Al143  1  0.966556  0.332528  0.506422  1
  Al  Al144  1  0.459296  0.090427  0.535858  1
  Al  Al145  1  0.863605  0.147829  0.589865  1
  Al  Al146  1  0.370251  0.389347  0.560562  1
  Al  Al147  1  0.863610  0.647059  0.589868  1
  Al  Al148  1  0.370245  0.888727  0.560565  1
  Al  Al149  1  0.281490  0.687715  0.585418  1
  Al  Al150  1  0.774562  0.444938  0.614654  1
  Al  Al151  1  0.192265  0.488214  0.609966  1
  Al  Al152  1  0.698849  0.727601  0.580043  1
  Al  Al153  1  0.117015  0.269848  0.575334  1
  Al  Al154  1  0.609963  0.025472  0.604592  1
  Al  Al155  1  0.117015  0.768756  0.575342  1
  Al  Al156  1  0.609945  0.525704  0.604580  1
  Al  Al157  1  0.027792  0.568136  0.599922  1
  Al  Al158  1  0.534840  0.807861  0.570306  1
  Al  Al159  1  0.952488  0.849504  0.565449  1
  Al  Al160  1  0.445111  0.606651  0.595004  1
  Al  Al161  1  0.849099  0.663617  0.648851  1
  Al  Al162  1  0.356428  0.905892  0.619791  1
  Al  Al163  1  0.849238  0.164740  0.648891  1
  Al  Al164  1  0.356363  0.406196  0.619783  1
  Al  Al165  1  0.267427  0.205614  0.644222  1
  Al  Al166  1  0.761293  0.960870  0.672628  1
  Al  Al167  1  0.177750  0.006895  0.667904  1
  Al  Al168  1  0.685604  0.243822  0.638979  1
  Al  Al169  1  0.102803  0.786637  0.634371  1
  Al  Al170  1  0.595958  0.538563  0.662938  1
  Al  Al171  1  0.102830  0.289193  0.634333  1
  Al  Al172  1  0.595968  0.041021  0.662953  1
  Al  Al173  1  0.013620  0.087405  0.658176  1
  Al  Al174  1  0.520524  0.324153  0.629193  1
  Al  Al175  1  0.938251  0.366527  0.624379  1
  Al  Al176  1  0.431418  0.123641  0.653332  1
  Al  Al177  1  0.836156  0.181296  0.708519  1
  Al  Al178  1  0.342524  0.423196  0.679119  1
  Al  Al179  1  0.834993  0.678742  0.708246  1
  Al  Al180  1  0.342875  0.923012  0.679187  1
  Al  Al181  1  0.254389  0.719847  0.703537  1
  Al  Al182  1  0.743351  0.482891  0.731014  1
  Al  Al183  1  0.163302  0.523562  0.726184  1
  Al  Al184  1  0.669439  0.756311  0.697323  1
  Al  Al185  1  0.088065  0.309028  0.693035  1
  Al  Al186  1  0.582444  0.053001  0.720584  1
  Al  Al187  1  0.087929  0.805630  0.693161  1
  Al  Al188  1  0.582468  0.546451  0.720598  1
  Al  Al189  1  0.998219  0.607205  0.716501  1
  Al  Al190  1  0.508303  0.836415  0.688036  1
  Al  Al191  1  0.922965  0.884200  0.683201  1
  Al  Al192  1  0.419935  0.640704  0.711951  1
