# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.64436154
_cell_length_b   12.44127210
_cell_length_c   47.23164990
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   48.01016583
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti72 Al144'
_cell_volume   7269.55577297
_cell_formula_units_Z   72
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  0.331577  0.512200  0.281886  1
  Ti  Ti2  1  0.297021  0.247989  0.305566  1
  Ti  Ti3  1  0.266185  0.976674  0.332026  1
  Ti  Ti4  1  0.494542  0.516218  0.281720  1
  Ti  Ti5  1  0.461515  0.249598  0.305541  1
  Ti  Ti6  1  0.431670  0.977006  0.331750  1
  Ti  Ti7  1  0.797021  0.247989  0.305566  1
  Ti  Ti8  1  0.766185  0.976674  0.332026  1
  Ti  Ti9  1  0.831577  0.512200  0.281886  1
  Ti  Ti10  1  0.931670  0.977006  0.331750  1
  Ti  Ti11  1  0.994542  0.516218  0.281720  1
  Ti  Ti12  1  0.961515  0.249598  0.305541  1
  Ti  Ti13  1  0.233990  0.707218  0.357034  1
  Ti  Ti14  1  0.202577  0.436272  0.383694  1
  Ti  Ti15  1  0.171016  0.166476  0.408861  1
  Ti  Ti16  1  0.399704  0.708209  0.356754  1
  Ti  Ti17  1  0.368453  0.436604  0.383563  1
  Ti  Ti18  1  0.337024  0.166787  0.408899  1
  Ti  Ti19  1  0.702577  0.436272  0.383694  1
  Ti  Ti20  1  0.671016  0.166476  0.408861  1
  Ti  Ti21  1  0.733990  0.707218  0.357034  1
  Ti  Ti22  1  0.837024  0.166787  0.408899  1
  Ti  Ti23  1  0.899704  0.708209  0.356754  1
  Ti  Ti24  1  0.868453  0.436604  0.383563  1
  Ti  Ti25  1  0.139579  0.895977  0.434778  1
  Ti  Ti26  1  0.107925  0.625990  0.460314  1
  Ti  Ti27  1  0.076357  0.355774  0.486273  1
  Ti  Ti28  1  0.305322  0.896767  0.434708  1
  Ti  Ti29  1  0.273851  0.626651  0.460258  1
  Ti  Ti30  1  0.242236  0.356255  0.486204  1
  Ti  Ti31  1  0.607925  0.625990  0.460314  1
  Ti  Ti32  1  0.576357  0.355774  0.486273  1
  Ti  Ti33  1  0.639579  0.895977  0.434778  1
  Ti  Ti34  1  0.742236  0.356255  0.486204  1
  Ti  Ti35  1  0.805322  0.896767  0.434708  1
  Ti  Ti36  1  0.773851  0.626651  0.460258  1
  Ti  Ti37  1  0.044922  0.085620  0.511840  1
  Ti  Ti38  1  0.013307  0.815225  0.537785  1
  Ti  Ti39  1  0.981836  0.545108  0.563336  1
  Ti  Ti40  1  0.210802  0.086102  0.511771  1
  Ti  Ti41  1  0.179233  0.815885  0.537730  1
  Ti  Ti42  1  0.147579  0.545899  0.563266  1
  Ti  Ti43  1  0.513307  0.815225  0.537785  1
  Ti  Ti44  1  0.481836  0.545108  0.563336  1
  Ti  Ti45  1  0.544922  0.085620  0.511840  1
  Ti  Ti46  1  0.647579  0.545899  0.563266  1
  Ti  Ti47  1  0.710802  0.086102  0.511771  1
  Ti  Ti48  1  0.679233  0.815885  0.537730  1
  Ti  Ti49  1  0.950134  0.275088  0.589145  1
  Ti  Ti50  1  0.918705  0.005272  0.614481  1
  Ti  Ti51  1  0.887454  0.733666  0.641290  1
  Ti  Ti52  1  0.116142  0.275399  0.589183  1
  Ti  Ti53  1  0.084581  0.005603  0.614350  1
  Ti  Ti54  1  0.053168  0.734657  0.641009  1
  Ti  Ti55  1  0.418705  0.005272  0.614481  1
  Ti  Ti56  1  0.387454  0.733666  0.641290  1
  Ti  Ti57  1  0.450134  0.275088  0.589145  1
  Ti  Ti58  1  0.553168  0.734657  0.641009  1
  Ti  Ti59  1  0.616142  0.275399  0.589183  1
  Ti  Ti60  1  0.584581  0.005603  0.614350  1
  Ti  Ti61  1  0.855488  0.464870  0.666294  1
  Ti  Ti62  1  0.825643  0.192278  0.692503  1
  Ti  Ti63  1  0.792616  0.925657  0.716324  1
  Ti  Ti64  1  0.020973  0.465201  0.666018  1
  Ti  Ti65  1  0.990137  0.193887  0.692478  1
  Ti  Ti66  1  0.955581  0.929675  0.716158  1
  Ti  Ti67  1  0.325643  0.192278  0.692503  1
  Ti  Ti68  1  0.292616  0.925657  0.716324  1
  Ti  Ti69  1  0.355488  0.464870  0.666294  1
  Ti  Ti70  1  0.455581  0.929675  0.716158  1
  Ti  Ti71  1  0.520973  0.465201  0.666018  1
  Ti  Ti72  1  0.490137  0.193887  0.692478  1
  Al  Al73  1  0.630669  0.246234  0.305824  1
  Al  Al74  1  0.597630  0.979140  0.332330  1
  Al  Al75  1  0.661151  0.518709  0.282651  1
  Al  Al76  1  0.599335  0.476441  0.332402  1
  Al  Al77  1  0.659531  0.021189  0.282948  1
  Al  Al78  1  0.630052  0.748715  0.305882  1
  Al  Al79  1  0.433389  0.474976  0.332793  1
  Al  Al80  1  0.494067  0.019996  0.282451  1
  Al  Al81  1  0.462233  0.749386  0.305530  1
  Al  Al82  1  0.295307  0.749541  0.305615  1
  Al  Al83  1  0.264749  0.476820  0.332566  1
  Al  Al84  1  0.327134  0.020225  0.282339  1
  Al  Al85  1  0.097630  0.979140  0.332330  1
  Al  Al86  1  0.161151  0.518709  0.282651  1
  Al  Al87  1  0.130669  0.246234  0.305824  1
  Al  Al88  1  0.130052  0.748715  0.305882  1
  Al  Al89  1  0.099335  0.476441  0.332402  1
  Al  Al90  1  0.159531  0.021189  0.282948  1
  Al  Al91  1  0.994067  0.019996  0.282451  1
  Al  Al92  1  0.962233  0.749386  0.305530  1
  Al  Al93  1  0.933389  0.474976  0.332793  1
  Al  Al94  1  0.827134  0.020225  0.282339  1
  Al  Al95  1  0.795307  0.749541  0.305615  1
  Al  Al96  1  0.764749  0.476820  0.332566  1
  Al  Al97  1  0.534902  0.437913  0.383423  1
  Al  Al98  1  0.504319  0.165982  0.408959  1
  Al  Al99  1  0.567406  0.706413  0.357243  1
  Al  Al100  1  0.503385  0.667164  0.408759  1
  Al  Al101  1  0.566903  0.206733  0.357412  1
  Al  Al102  1  0.535691  0.936488  0.383211  1
  Al  Al103  1  0.337121  0.667141  0.408617  1
  Al  Al104  1  0.400012  0.207162  0.357314  1
  Al  Al105  1  0.369327  0.936214  0.383261  1
  Al  Al106  1  0.202455  0.936461  0.383290  1
  Al  Al107  1  0.170390  0.667357  0.408819  1
  Al  Al108  1  0.233863  0.207334  0.357393  1
  Al  Al109  1  0.004319  0.165982  0.408959  1
  Al  Al110  1  0.067406  0.706413  0.357243  1
  Al  Al111  1  0.034902  0.437913  0.383423  1
  Al  Al112  1  0.035691  0.936488  0.383211  1
  Al  Al113  1  0.003385  0.667164  0.408759  1
  Al  Al114  1  0.066903  0.206733  0.357412  1
  Al  Al115  1  0.900012  0.207162  0.357314  1
  Al  Al116  1  0.869327  0.936214  0.383261  1
  Al  Al117  1  0.837121  0.667141  0.408617  1
  Al  Al118  1  0.733863  0.207334  0.357393  1
  Al  Al119  1  0.702455  0.936461  0.383290  1
  Al  Al120  1  0.670390  0.667357  0.408819  1
  Al  Al121  1  0.440928  0.626173  0.460366  1
  Al  Al122  1  0.409190  0.356307  0.486185  1
  Al  Al123  1  0.472408  0.896482  0.434702  1
  Al  Al124  1  0.409530  0.855881  0.486177  1
  Al  Al125  1  0.472636  0.396384  0.434773  1
  Al  Al126  1  0.440887  0.126046  0.460439  1
  Al  Al127  1  0.242885  0.855645  0.486182  1
  Al  Al128  1  0.306198  0.395723  0.434887  1
  Al  Al129  1  0.274245  0.126163  0.460357  1
  Al  Al130  1  0.107388  0.126585  0.460386  1
  Al  Al131  1  0.076078  0.855903  0.486251  1
  Al  Al132  1  0.138925  0.396364  0.434845  1
  Al  Al133  1  0.909190  0.356307  0.486185  1
  Al  Al134  1  0.972408  0.896482  0.434702  1
  Al  Al135  1  0.940928  0.626173  0.460366  1
  Al  Al136  1  0.940887  0.126046  0.460439  1
  Al  Al137  1  0.909530  0.855881  0.486177  1
  Al  Al138  1  0.972636  0.396384  0.434773  1
  Al  Al139  1  0.806198  0.395723  0.434887  1
  Al  Al140  1  0.774245  0.126163  0.460357  1
  Al  Al141  1  0.742885  0.855645  0.486182  1
  Al  Al142  1  0.638925  0.396364  0.434845  1
  Al  Al143  1  0.607388  0.126585  0.460386  1
  Al  Al144  1  0.576078  0.855903  0.486251  1
  Al  Al145  1  0.346230  0.815703  0.537678  1
  Al  Al146  1  0.314750  0.545393  0.563342  1
  Al  Al147  1  0.377968  0.085568  0.511859  1
  Al  Al148  1  0.314522  0.045492  0.563270  1
  Al  Al149  1  0.377628  0.585995  0.511867  1
  Al  Al150  1  0.346271  0.315830  0.537605  1
  Al  Al151  1  0.148233  0.045511  0.563199  1
  Al  Al152  1  0.211080  0.585973  0.511793  1
  Al  Al153  1  0.179770  0.315291  0.537658  1
  Al  Al154  1  0.012913  0.315713  0.537687  1
  Al  Al155  1  0.980960  0.046152  0.563157  1
  Al  Al156  1  0.044273  0.586231  0.511862  1
  Al  Al157  1  0.814750  0.545393  0.563342  1
  Al  Al158  1  0.877968  0.085568  0.511859  1
  Al  Al159  1  0.846230  0.815703  0.537678  1
  Al  Al160  1  0.846271  0.315830  0.537605  1
  Al  Al161  1  0.814522  0.045492  0.563270  1
  Al  Al162  1  0.877628  0.585995  0.511867  1
  Al  Al163  1  0.711080  0.585973  0.511793  1
  Al  Al164  1  0.679770  0.315291  0.537658  1
  Al  Al165  1  0.648233  0.045511  0.563199  1
  Al  Al166  1  0.544273  0.586231  0.511862  1
  Al  Al167  1  0.512913  0.315713  0.537687  1
  Al  Al168  1  0.480960  0.046152  0.563157  1
  Al  Al169  1  0.252256  0.003962  0.614621  1
  Al  Al170  1  0.219753  0.735462  0.640801  1
  Al  Al171  1  0.282839  0.275893  0.589085  1
  Al  Al172  1  0.220256  0.235142  0.640632  1
  Al  Al173  1  0.283773  0.774712  0.589285  1
  Al  Al174  1  0.251467  0.505387  0.614833  1
  Al  Al175  1  0.053295  0.234541  0.640651  1
  Al  Al176  1  0.116768  0.774519  0.589225  1
  Al  Al177  1  0.084703  0.505414  0.614753  1
  Al  Al178  1  0.917831  0.505662  0.614783  1
  Al  Al179  1  0.887146  0.234713  0.640730  1
  Al  Al180  1  0.950037  0.774734  0.589427  1
  Al  Al181  1  0.719753  0.735462  0.640801  1
  Al  Al182  1  0.782839  0.275893  0.589085  1
  Al  Al183  1  0.752256  0.003962  0.614621  1
  Al  Al184  1  0.751467  0.505387  0.614833  1
  Al  Al185  1  0.720256  0.235142  0.640632  1
  Al  Al186  1  0.783773  0.774712  0.589285  1
  Al  Al187  1  0.616768  0.774519  0.589225  1
  Al  Al188  1  0.584703  0.505414  0.614753  1
  Al  Al189  1  0.553295  0.234541  0.640651  1
  Al  Al190  1  0.450037  0.774734  0.589427  1
  Al  Al191  1  0.417831  0.505662  0.614783  1
  Al  Al192  1  0.387146  0.234713  0.640730  1
  Al  Al193  1  0.156489  0.195641  0.692220  1
  Al  Al194  1  0.126007  0.923167  0.715393  1
  Al  Al195  1  0.189528  0.462735  0.665714  1
  Al  Al196  1  0.127627  0.420686  0.715096  1
  Al  Al197  1  0.187823  0.965434  0.665642  1
  Al  Al198  1  0.157106  0.693161  0.692162  1
  Al  Al199  1  0.960024  0.421651  0.715705  1
  Al  Al200  1  0.022409  0.965056  0.665478  1
  Al  Al201  1  0.991851  0.692335  0.692429  1
  Al  Al202  1  0.824925  0.692489  0.692514  1
  Al  Al203  1  0.793091  0.421880  0.715593  1
  Al  Al204  1  0.853769  0.966899  0.665251  1
  Al  Al205  1  0.626007  0.923167  0.715393  1
  Al  Al206  1  0.689528  0.462735  0.665714  1
  Al  Al207  1  0.656489  0.195641  0.692220  1
  Al  Al208  1  0.657106  0.693161  0.692162  1
  Al  Al209  1  0.627627  0.420686  0.715096  1
  Al  Al210  1  0.687823  0.965434  0.665642  1
  Al  Al211  1  0.522409  0.965056  0.665478  1
  Al  Al212  1  0.491851  0.692335  0.692429  1
  Al  Al213  1  0.460024  0.421651  0.715705  1
  Al  Al214  1  0.353769  0.966899  0.665251  1
  Al  Al215  1  0.324925  0.692489  0.692514  1
  Al  Al216  1  0.293091  0.421880  0.715593  1
