# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95392930
_cell_length_b   48.65080724
_cell_length_c   50.46738019
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti96 Al192'
_cell_volume   9707.99872078
_cell_formula_units_Z   96
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  0.003617  0.846236  0.286895  1
  Ti  Ti2  1  0.003617  0.335615  0.324189  1
  Ti  Ti3  1  0.503617  0.708650  0.333118  1
  Ti  Ti4  1  0.503617  0.217937  0.294464  1
  Ti  Ti5  1  0.003617  0.747111  0.342456  1
  Ti  Ti6  1  0.003617  0.256573  0.304315  1
  Ti  Ti7  1  0.003617  0.875279  0.333548  1
  Ti  Ti8  1  0.003617  0.384091  0.295647  1
  Ti  Ti9  1  0.503617  0.601845  0.268990  1
  Ti  Ti10  1  0.503617  0.090637  0.304125  1
  Ti  Ti11  1  0.003617  0.462753  0.313670  1
  Ti  Ti12  1  0.003617  0.974547  0.276303  1
  Ti  Ti13  1  0.503617  0.502002  0.323551  1
  Ti  Ti14  1  0.503617  0.012359  0.285164  1
  Ti  Ti15  1  0.503617  0.629868  0.314687  1
  Ti  Ti16  1  0.503617  0.139125  0.277934  1
  Ti  Ti17  1  0.003617  0.825627  0.362607  1
  Ti  Ti18  1  0.003617  0.315399  0.400963  1
  Ti  Ti19  1  0.503617  0.688265  0.410592  1
  Ti  Ti20  1  0.503617  0.198211  0.372496  1
  Ti  Ti21  1  0.003617  0.727117  0.420107  1
  Ti  Ti22  1  0.003617  0.236972  0.381774  1
  Ti  Ti23  1  0.003617  0.854701  0.410709  1
  Ti  Ti24  1  0.003617  0.364592  0.372278  1
  Ti  Ti25  1  0.503617  0.580292  0.343251  1
  Ti  Ti26  1  0.503617  0.070686  0.381781  1
  Ti  Ti27  1  0.003617  0.443015  0.391245  1
  Ti  Ti28  1  0.003617  0.953454  0.353027  1
  Ti  Ti29  1  0.503617  0.481845  0.400695  1
  Ti  Ti30  1  0.503617  0.992495  0.362834  1
  Ti  Ti31  1  0.503617  0.609699  0.391355  1
  Ti  Ti32  1  0.503617  0.119467  0.353208  1
  Ti  Ti33  1  0.003617  0.805502  0.439392  1
  Ti  Ti34  1  0.003617  0.295451  0.478108  1
  Ti  Ti35  1  0.503617  0.668029  0.487666  1
  Ti  Ti36  1  0.503617  0.178046  0.449449  1
  Ti  Ti37  1  0.003617  0.707015  0.497272  1
  Ti  Ti38  1  0.003617  0.216983  0.458975  1
  Ti  Ti39  1  0.003617  0.834499  0.487817  1
  Ti  Ti40  1  0.003617  0.344487  0.449276  1
  Ti  Ti41  1  0.503617  0.560412  0.420071  1
  Ti  Ti42  1  0.503617  0.050605  0.459079  1
  Ti  Ti43  1  0.003617  0.422990  0.468481  1
  Ti  Ti44  1  0.003617  0.933159  0.430103  1
  Ti  Ti45  1  0.503617  0.461904  0.477960  1
  Ti  Ti46  1  0.503617  0.972127  0.439735  1
  Ti  Ti47  1  0.503617  0.589494  0.468324  1
  Ti  Ti48  1  0.503617  0.099579  0.430239  1
  Ti  Ti49  1  0.003617  0.785484  0.516592  1
  Ti  Ti50  1  0.003617  0.275377  0.555220  1
  Ti  Ti51  1  0.503617  0.647874  0.564685  1
  Ti  Ti52  1  0.503617  0.157970  0.526538  1
  Ti  Ti53  1  0.003617  0.686877  0.574294  1
  Ti  Ti54  1  0.003617  0.196873  0.536023  1
  Ti  Ti55  1  0.003617  0.814477  0.565048  1
  Ti  Ti56  1  0.003617  0.324436  0.526351  1
  Ti  Ti57  1  0.503617  0.540347  0.497124  1
  Ti  Ti58  1  0.503617  0.030478  0.536113  1
  Ti  Ti59  1  0.003617  0.402940  0.545625  1
  Ti  Ti60  1  0.003617  0.912962  0.507139  1
  Ti  Ti61  1  0.503617  0.441869  0.555192  1
  Ti  Ti62  1  0.503617  0.951933  0.516740  1
  Ti  Ti63  1  0.503617  0.569332  0.545344  1
  Ti  Ti64  1  0.503617  0.079540  0.507389  1
  Ti  Ti65  1  0.003617  0.765364  0.593742  1
  Ti  Ti66  1  0.003617  0.255179  0.632147  1
  Ti  Ti67  1  0.503617  0.627771  0.641644  1
  Ti  Ti68  1  0.503617  0.137998  0.603824  1
  Ti  Ti69  1  0.003617  0.666663  0.651542  1
  Ti  Ti70  1  0.003617  0.176730  0.613200  1
  Ti  Ti71  1  0.003617  0.794541  0.642045  1
  Ti  Ti72  1  0.003617  0.304409  0.603494  1
  Ti  Ti73  1  0.503617  0.520176  0.574327  1
  Ti  Ti74  1  0.503617  0.010337  0.612971  1
  Ti  Ti75  1  0.003617  0.382732  0.622603  1
  Ti  Ti76  1  0.003617  0.892847  0.584266  1
  Ti  Ti77  1  0.503617  0.421795  0.632387  1
  Ti  Ti78  1  0.503617  0.931725  0.593788  1
  Ti  Ti79  1  0.503617  0.549055  0.622286  1
  Ti  Ti80  1  0.503617  0.059566  0.584500  1
  Ti  Ti81  1  0.003617  0.744804  0.670757  1
  Ti  Ti82  1  0.003617  0.235391  0.708558  1
  Ti  Ti83  1  0.503617  0.607373  0.718453  1
  Ti  Ti84  1  0.503617  0.118180  0.681333  1
  Ti  Ti85  1  0.003617  0.644768  0.727158  1
  Ti  Ti86  1  0.003617  0.156763  0.691177  1
  Ti  Ti87  1  0.003617  0.772946  0.716339  1
  Ti  Ti88  1  0.003617  0.284046  0.680004  1
  Ti  Ti89  1  0.503617  0.500059  0.651860  1
  Ti  Ti90  1  0.503617  0.990845  0.689410  1
  Ti  Ti91  1  0.003617  0.363095  0.700646  1
  Ti  Ti92  1  0.003617  0.872811  0.661944  1
  Ti  Ti93  1  0.503617  0.400802  0.709386  1
  Ti  Ti94  1  0.503617  0.911461  0.671077  1
  Ti  Ti95  1  0.503617  0.529128  0.698957  1
  Ti  Ti96  1  0.503617  0.039435  0.661324  1
  Al  Al97  1  0.003617  0.718077  0.295523  1
  Al  Al98  1  0.003617  0.207828  0.333585  1
  Al  Al99  1  0.003617  0.796495  0.314625  1
  Al  Al100  1  0.003617  0.306125  0.277827  1
  Al  Al101  1  0.503617  0.807709  0.279076  1
  Al  Al102  1  0.503617  0.296005  0.314936  1
  Al  Al103  1  0.503617  0.757295  0.304413  1
  Al  Al104  1  0.503617  0.267433  0.268569  1
  Al  Al105  1  0.503617  0.835850  0.324924  1
  Al  Al106  1  0.503617  0.345033  0.286295  1
  Al  Al107  1  0.503617  0.678658  0.286904  1
  Al  Al108  1  0.503617  0.169118  0.324757  1
  Al  Al109  1  0.003617  0.669385  0.324338  1
  Al  Al110  1  0.003617  0.178976  0.285462  1
  Al  Al111  1  0.503617  0.885454  0.295096  1
  Al  Al112  1  0.503617  0.374949  0.334067  1
  Al  Al113  1  0.503617  0.473030  0.277547  1
  Al  Al114  1  0.503617  0.963795  0.315004  1
  Al  Al115  1  0.503617  0.551348  0.295156  1
  Al  Al116  1  0.503617  0.041723  0.333546  1
  Al  Al117  1  0.003617  0.540919  0.333473  1
  Al  Al118  1  0.003617  0.051622  0.294081  1
  Al  Al119  1  0.003617  0.512049  0.286247  1
  Al  Al120  1  0.003617  0.003079  0.324378  1
  Al  Al121  1  0.003617  0.589935  0.305470  1
  Al  Al122  1  0.003617  0.080187  0.342954  1
  Al  Al123  1  0.003617  0.924397  0.304788  1
  Al  Al124  1  0.003617  0.413767  0.343104  1
  Al  Al125  1  0.503617  0.423767  0.303443  1
  Al  Al126  1  0.503617  0.936126  0.269125  1
  Al  Al127  1  0.003617  0.640701  0.277065  1
  Al  Al128  1  0.003617  0.129751  0.315368  1
  Al  Al129  1  0.003617  0.698234  0.371879  1
  Al  Al130  1  0.003617  0.187870  0.410918  1
  Al  Al131  1  0.003617  0.776348  0.391079  1
  Al  Al132  1  0.003617  0.286173  0.352706  1
  Al  Al133  1  0.503617  0.786153  0.352523  1
  Al  Al134  1  0.503617  0.276026  0.391264  1
  Al  Al135  1  0.503617  0.737380  0.381375  1
  Al  Al136  1  0.503617  0.246958  0.343027  1
  Al  Al137  1  0.503617  0.815288  0.400901  1
  Al  Al138  1  0.503617  0.325191  0.362516  1
  Al  Al139  1  0.503617  0.659127  0.362466  1
  Al  Al140  1  0.503617  0.148699  0.401266  1
  Al  Al141  1  0.003617  0.649148  0.401007  1
  Al  Al142  1  0.003617  0.159021  0.362937  1
  Al  Al143  1  0.503617  0.865204  0.372246  1
  Al  Al144  1  0.503617  0.354787  0.410827  1
  Al  Al145  1  0.503617  0.452725  0.352423  1
  Al  Al146  1  0.503617  0.943109  0.391544  1
  Al  Al147  1  0.503617  0.531169  0.371929  1
  Al  Al148  1  0.503617  0.021645  0.410978  1
  Al  Al149  1  0.003617  0.520961  0.410311  1
  Al  Al150  1  0.003617  0.031450  0.372288  1
  Al  Al151  1  0.003617  0.491920  0.361976  1
  Al  Al152  1  0.003617  0.982432  0.401263  1
  Al  Al153  1  0.003617  0.570204  0.381627  1
  Al  Al154  1  0.003617  0.060325  0.420395  1
  Al  Al155  1  0.003617  0.903966  0.381837  1
  Al  Al156  1  0.003617  0.393661  0.420320  1
  Al  Al157  1  0.503617  0.403990  0.381807  1
  Al  Al158  1  0.503617  0.914488  0.343258  1
  Al  Al159  1  0.003617  0.619909  0.353038  1
  Al  Al160  1  0.003617  0.109905  0.391772  1
  Al  Al161  1  0.003617  0.677933  0.449114  1
  Al  Al162  1  0.003617  0.167777  0.487949  1
  Al  Al163  1  0.003617  0.756420  0.468392  1
  Al  Al164  1  0.003617  0.266346  0.429990  1
  Al  Al165  1  0.503617  0.766151  0.429679  1
  Al  Al166  1  0.503617  0.256069  0.468511  1
  Al  Al167  1  0.503617  0.717282  0.458738  1
  Al  Al168  1  0.503617  0.227283  0.420481  1
  Al  Al169  1  0.503617  0.795194  0.477935  1
  Al  Al170  1  0.503617  0.305140  0.439476  1
  Al  Al171  1  0.503617  0.638749  0.439450  1
  Al  Al172  1  0.503617  0.128638  0.478359  1
  Al  Al173  1  0.003617  0.628914  0.478027  1
  Al  Al174  1  0.003617  0.138962  0.439884  1
  Al  Al175  1  0.503617  0.844849  0.449311  1
  Al  Al176  1  0.503617  0.334787  0.487883  1
  Al  Al177  1  0.503617  0.432788  0.429852  1
  Al  Al178  1  0.503617  0.922855  0.468596  1
  Al  Al179  1  0.503617  0.511247  0.448955  1
  Al  Al180  1  0.503617  1.001414  0.487969  1
  Al  Al181  1  0.003617  0.500974  0.487482  1
  Al  Al182  1  0.003617  0.011211  0.449387  1
  Al  Al183  1  0.003617  0.472114  0.439369  1
  Al  Al184  1  0.003617  0.962223  0.478261  1
  Al  Al185  1  0.003617  0.550106  0.458528  1
  Al  Al186  1  0.003617  0.040220  0.497535  1
  Al  Al187  1  0.003617  0.883675  0.458899  1
  Al  Al188  1  0.003617  0.373594  0.497405  1
  Al  Al189  1  0.503617  0.383895  0.458930  1
  Al  Al190  1  0.503617  0.894081  0.420449  1
  Al  Al191  1  0.003617  0.599834  0.429888  1
  Al  Al192  1  0.003617  0.089896  0.468879  1
  Al  Al193  1  0.003617  0.657756  0.526157  1
  Al  Al194  1  0.003617  0.147715  0.565105  1
  Al  Al195  1  0.003617  0.736344  0.545527  1
  Al  Al196  1  0.003617  0.246319  0.507129  1
  Al  Al197  1  0.503617  0.746101  0.506899  1
  Al  Al198  1  0.503617  0.235973  0.545577  1
  Al  Al199  1  0.503617  0.697140  0.535809  1
  Al  Al200  1  0.503617  0.207155  0.497534  1
  Al  Al201  1  0.503617  0.775153  0.555116  1
  Al  Al202  1  0.503617  0.285106  0.516603  1
  Al  Al203  1  0.503617  0.618548  0.516470  1
  Al  Al204  1  0.503617  0.108645  0.555546  1
  Al  Al205  1  0.003617  0.608757  0.555058  1
  Al  Al206  1  0.003617  0.118905  0.517018  1
  Al  Al207  1  0.503617  0.824780  0.526484  1
  Al  Al208  1  0.503617  0.314711  0.564973  1
  Al  Al209  1  0.503617  0.412769  0.507037  1
  Al  Al210  1  0.503617  0.902682  0.545657  1
  Al  Al211  1  0.503617  0.491222  0.526159  1
  Al  Al212  1  0.503617  0.981221  0.564932  1
  Al  Al213  1  0.003617  0.480872  0.564726  1
  Al  Al214  1  0.003617  0.991050  0.526393  1
  Al  Al215  1  0.003617  0.452097  0.516597  1
  Al  Al216  1  0.003617  0.942038  0.555280  1
  Al  Al217  1  0.003617  0.529971  0.535649  1
  Al  Al218  1  0.003617  0.020173  0.574507  1
  Al  Al219  1  0.003617  0.863543  0.536007  1
  Al  Al220  1  0.003617  0.353490  0.574441  1
  Al  Al221  1  0.503617  0.363846  0.536020  1
  Al  Al222  1  0.503617  0.873880  0.497510  1
  Al  Al223  1  0.003617  0.579707  0.506902  1
  Al  Al224  1  0.003617  0.069828  0.545999  1
  Al  Al225  1  0.003617  0.637688  0.603194  1
  Al  Al226  1  0.003617  0.127919  0.642571  1
  Al  Al227  1  0.003617  0.716075  0.622543  1
  Al  Al228  1  0.003617  0.226151  0.584145  1
  Al  Al229  1  0.503617  0.725975  0.583980  1
  Al  Al230  1  0.503617  0.215764  0.622591  1
  Al  Al231  1  0.503617  0.676976  0.612867  1
  Al  Al232  1  0.503617  0.187038  0.574629  1
  Al  Al233  1  0.503617  0.755011  0.632215  1
  Al  Al234  1  0.503617  0.265033  0.593641  1
  Al  Al235  1  0.503617  0.598384  0.593456  1
  Al  Al236  1  0.503617  0.088781  0.632796  1
  Al  Al237  1  0.003617  0.588557  0.631708  1
  Al  Al238  1  0.003617  0.098944  0.594250  1
  Al  Al239  1  0.503617  0.804742  0.603608  1
  Al  Al240  1  0.503617  0.294668  0.641947  1
  Al  Al241  1  0.503617  0.392709  0.584156  1
  Al  Al242  1  0.503617  0.882583  0.622987  1
  Al  Al243  1  0.503617  0.471156  0.603518  1
  Al  Al244  1  0.503617  0.961018  0.641880  1
  Al  Al245  1  0.003617  0.460767  0.642187  1
  Al  Al246  1  0.003617  0.970857  0.603326  1
  Al  Al247  1  0.003617  0.432034  0.593814  1
  Al  Al248  1  0.003617  0.921738  0.632429  1
  Al  Al249  1  0.003617  0.509693  0.612973  1
  Al  Al250  1  0.003617  1.000157  0.651180  1
  Al  Al251  1  0.003617  0.843642  0.613341  1
  Al  Al252  1  0.003617  0.333572  0.651815  1
  Al  Al253  1  0.503617  0.343724  0.613102  1
  Al  Al254  1  0.503617  0.853817  0.574721  1
  Al  Al255  1  0.003617  0.559516  0.583885  1
  Al  Al256  1  0.003617  0.049748  0.622928  1
  Al  Al257  1  0.003617  0.616571  0.679372  1
  Al  Al258  1  0.003617  0.107273  0.717083  1
  Al  Al259  1  0.003617  0.695450  0.699765  1
  Al  Al260  1  0.003617  0.205857  0.661198  1
  Al  Al261  1  0.503617  0.705618  0.660955  1
  Al  Al262  1  0.503617  0.195641  0.700521  1
  Al  Al263  1  0.503617  0.656906  0.689775  1
  Al  Al264  1  0.503617  0.167046  0.652114  1
  Al  Al265  1  0.503617  0.733974  0.708492  1
  Al  Al266  1  0.503617  0.244639  0.670262  1
  Al  Al267  1  0.503617  0.578143  0.670199  1
  Al  Al268  1  0.503617  0.068495  0.707912  1
  Al  Al269  1  0.003617  0.568213  0.709376  1
  Al  Al270  1  0.003617  0.078890  0.670643  1
  Al  Al271  1  0.503617  0.784784  0.679826  1
  Al  Al272  1  0.503617  0.274351  0.717831  1
  Al  Al273  1  0.503617  0.372367  0.661219  1
  Al  Al274  1  0.503617  0.862865  0.699334  1
  Al  Al275  1  0.503617  0.450880  0.680626  1
  Al  Al276  1  0.503617  0.941916  0.716813  1
  Al  Al277  1  0.003617  0.439278  0.716311  1
  Al  Al278  1  0.003617  0.950941  0.679509  1
  Al  Al279  1  0.003617  0.411486  0.670491  1
  Al  Al280  1  0.003617  0.902619  0.708564  1
  Al  Al281  1  0.003617  0.489896  0.690282  1
  Al  Al282  1  0.003617  0.980192  0.724958  1
  Al  Al283  1  0.003617  0.823411  0.690180  1
  Al  Al284  1  0.003617  0.313242  0.725726  1
  Al  Al285  1  0.503617  0.323892  0.690110  1
  Al  Al286  1  0.503617  0.833915  0.651932  1
  Al  Al287  1  0.003617  0.539579  0.660784  1
  Al  Al288  1  0.003617  0.029868  0.699728  1
