# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91303928
_cell_length_b   26.46070835
_cell_length_c   46.78740452
_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   'Ti48 Al96'
_cell_volume   4844.45166364
_cell_formula_units_Z   48
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  0.504081  0.646038  0.346142  1
  Ti  Ti2  1  0.504081  0.111844  0.307236  1
  Ti  Ti3  1  0.004081  0.711331  0.327654  1
  Ti  Ti4  1  0.004081  0.176331  0.289563  1
  Ti  Ti5  1  0.004081  0.378717  0.327667  1
  Ti  Ti6  1  0.004081  0.845602  0.288894  1
  Ti  Ti7  1  0.504081  0.444458  0.308693  1
  Ti  Ti8  1  0.504081  0.909555  0.271590  1
  Ti  Ti9  1  0.504081  0.715536  0.423823  1
  Ti  Ti10  1  0.504081  0.180819  0.385792  1
  Ti  Ti11  1  0.004081  0.781019  0.404769  1
  Ti  Ti12  1  0.004081  0.246464  0.366580  1
  Ti  Ti13  1  0.004081  0.448199  0.404829  1
  Ti  Ti14  1  0.004081  0.913784  0.366307  1
  Ti  Ti15  1  0.504081  0.514084  0.385339  1
  Ti  Ti16  1  0.504081  0.979767  0.347102  1
  Ti  Ti17  1  0.504081  0.784943  0.501099  1
  Ti  Ti18  1  0.504081  0.250260  0.462840  1
  Ti  Ti19  1  0.004081  0.850584  0.481954  1
  Ti  Ti20  1  0.004081  0.315900  0.443627  1
  Ti  Ti21  1  0.004081  0.517720  0.481694  1
  Ti  Ti22  1  0.004081  0.983012  0.443239  1
  Ti  Ti23  1  0.504081  0.583381  0.462447  1
  Ti  Ti24  1  0.504081  0.048693  0.424054  1
  Ti  Ti25  1  0.504081  0.854286  0.578242  1
  Ti  Ti26  1  0.504081  0.319559  0.539962  1
  Ti  Ti27  1  0.004081  0.919989  0.559066  1
  Ti  Ti28  1  0.004081  0.385302  0.520664  1
  Ti  Ti29  1  0.004081  0.587100  0.558844  1
  Ti  Ti30  1  0.004081  0.052393  0.520445  1
  Ti  Ti31  1  0.504081  0.652649  0.539734  1
  Ti  Ti32  1  0.504081  0.117933  0.501422  1
  Ti  Ti33  1  0.504081  0.923386  0.655176  1
  Ti  Ti34  1  0.504081  0.388934  0.616959  1
  Ti  Ti35  1  0.004081  0.989299  0.636028  1
  Ti  Ti36  1  0.004081  0.454847  0.597499  1
  Ti  Ti37  1  0.004081  0.656434  0.636259  1
  Ti  Ti38  1  0.004081  0.121888  0.597766  1
  Ti  Ti39  1  0.504081  0.721883  0.616979  1
  Ti  Ti40  1  0.504081  0.187324  0.578777  1
  Ti  Ti41  1  0.504081  0.993190  0.730530  1
  Ti  Ti42  1  0.504081  0.458383  0.693514  1
  Ti  Ti43  1  0.004081  0.057546  0.713255  1
  Ti  Ti44  1  0.004081  0.524444  0.674667  1
  Ti  Ti45  1  0.004081  0.727260  0.712025  1
  Ti  Ti46  1  0.004081  0.190999  0.675370  1
  Ti  Ti47  1  0.504081  0.791119  0.694704  1
  Ti  Ti48  1  0.504081  0.256833  0.656044  1
  Al  Al49  1  0.504081  0.243412  0.273791  1
  Al  Al50  1  0.504081  0.778931  0.308707  1
  Al  Al51  1  0.004081  0.278030  0.309090  1
  Al  Al52  1  0.004081  0.746202  0.273012  1
  Al  Al53  1  0.504081  0.678513  0.290007  1
  Al  Al54  1  0.504081  0.211485  0.328483  1
  Al  Al55  1  0.004081  0.611812  0.308129  1
  Al  Al56  1  0.004081  0.145654  0.347020  1
  Al  Al57  1  0.004081  0.510061  0.291421  1
  Al  Al58  1  0.004081  0.046070  0.327200  1
  Al  Al59  1  0.504081  0.545429  0.327546  1
  Al  Al60  1  0.504081  0.010704  0.290565  1
  Al  Al61  1  0.004081  0.411302  0.272541  1
  Al  Al62  1  0.004081  0.945998  0.308893  1
  Al  Al63  1  0.504081  0.344510  0.289734  1
  Al  Al64  1  0.504081  0.878360  0.328492  1
  Al  Al65  1  0.504081  0.312609  0.347102  1
  Al  Al66  1  0.504081  0.847369  0.385701  1
  Al  Al67  1  0.004081  0.347346  0.385655  1
  Al  Al68  1  0.004081  0.812573  0.346958  1
  Al  Al69  1  0.504081  0.746507  0.366093  1
  Al  Al70  1  0.504081  0.281445  0.405085  1
  Al  Al71  1  0.004081  0.680399  0.385155  1
  Al  Al72  1  0.004081  0.215324  0.424307  1
  Al  Al73  1  0.004081  0.580128  0.365744  1
  Al  Al74  1  0.004081  0.114750  0.404890  1
  Al  Al75  1  0.504081  0.614857  0.404368  1
  Al  Al76  1  0.504081  0.080490  0.365921  1
  Al  Al77  1  0.004081  0.479138  0.347272  1
  Al  Al78  1  0.004081  0.014540  0.385476  1
  Al  Al79  1  0.504081  0.413183  0.366281  1
  Al  Al80  1  0.504081  0.948146  0.404770  1
  Al  Al81  1  0.504081  0.382043  0.424225  1
  Al  Al82  1  0.504081  0.916799  0.462617  1
  Al  Al83  1  0.004081  0.416776  0.462733  1
  Al  Al84  1  0.004081  0.882011  0.424101  1
  Al  Al85  1  0.504081  0.816029  0.443375  1
  Al  Al86  1  0.504081  0.350800  0.482176  1
  Al  Al87  1  0.004081  0.749995  0.462499  1
  Al  Al88  1  0.004081  0.284683  0.501402  1
  Al  Al89  1  0.004081  0.649458  0.443126  1
  Al  Al90  1  0.004081  0.184106  0.482166  1
  Al  Al91  1  0.504081  0.684141  0.481785  1
  Al  Al92  1  0.504081  0.149391  0.443590  1
  Al  Al93  1  0.004081  0.548949  0.423889  1
  Al  Al94  1  0.004081  0.083514  0.462737  1
  Al  Al95  1  0.504081  0.482825  0.443185  1
  Al  Al96  1  0.504081  0.017478  0.481829  1
  Al  Al97  1  0.504081  0.451513  0.501173  1
  Al  Al98  1  0.504081  0.986190  0.539717  1
  Al  Al99  1  0.004081  0.486264  0.539618  1
  Al  Al100  1  0.004081  0.951511  0.501157  1
  Al  Al101  1  0.504081  0.885524  0.520502  1
  Al  Al102  1  0.504081  0.420204  0.559142  1
  Al  Al103  1  0.004081  0.819412  0.539667  1
  Al  Al104  1  0.004081  0.354075  0.578449  1
  Al  Al105  1  0.004081  0.718791  0.520423  1
  Al  Al106  1  0.004081  0.253435  0.559409  1
  Al  Al107  1  0.504081  0.753417  0.559020  1
  Al  Al108  1  0.504081  0.218730  0.520785  1
  Al  Al109  1  0.004081  0.618260  0.501084  1
  Al  Al110  1  0.004081  0.152907  0.540049  1
  Al  Al111  1  0.504081  0.552202  0.520239  1
  Al  Al112  1  0.504081  0.086894  0.559110  1
  Al  Al113  1  0.504081  0.520982  0.578161  1
  Al  Al114  1  0.504081  0.055662  0.616753  1
  Al  Al115  1  0.004081  0.555726  0.616779  1
  Al  Al116  1  0.004081  0.020978  0.578270  1
  Al  Al117  1  0.504081  0.954888  0.597531  1
  Al  Al118  1  0.504081  0.489878  0.636035  1
  Al  Al119  1  0.004081  0.888538  0.616804  1
  Al  Al120  1  0.004081  0.423901  0.655001  1
  Al  Al121  1  0.004081  0.788035  0.597435  1
  Al  Al122  1  0.004081  0.322834  0.636484  1
  Al  Al123  1  0.504081  0.822717  0.636228  1
  Al  Al124  1  0.504081  0.288069  0.597982  1
  Al  Al125  1  0.004081  0.687468  0.578394  1
  Al  Al126  1  0.004081  0.222160  0.617540  1
  Al  Al127  1  0.504081  0.621497  0.597521  1
  Al  Al128  1  0.504081  0.156187  0.636608  1
  Al  Al129  1  0.504081  0.590367  0.655417  1
  Al  Al130  1  0.504081  0.125248  0.695488  1
  Al  Al131  1  0.004081  0.625254  0.693836  1
  Al  Al132  1  0.004081  0.090548  0.655610  1
  Al  Al133  1  0.504081  0.024903  0.673740  1
  Al  Al134  1  0.504081  0.558066  0.712000  1
  Al  Al135  1  0.004081  0.957044  0.693357  1
  Al  Al136  1  0.004081  0.490845  0.729660  1
  Al  Al137  1  0.004081  0.857043  0.675029  1
  Al  Al138  1  0.004081  0.392630  0.710770  1
  Al  Al139  1  0.504081  0.892109  0.711654  1
  Al  Al140  1  0.504081  0.357409  0.674689  1
  Al  Al141  1  0.004081  0.757737  0.654960  1
  Al  Al142  1  0.004081  0.291267  0.693921  1
  Al  Al143  1  0.504081  0.690481  0.674611  1
  Al  Al144  1  0.504081  0.225113  0.711433  1
