# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95447618
_cell_length_b   47.30632435
_cell_length_c   51.91838969
_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   9712.46313251
_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  0.003548  0.389410  0.335965  1
  Ti  Ti2  1  0.003548  0.892644  0.298573  1
  Ti  Ti3  1  0.503548  0.265345  0.325935  1
  Ti  Ti4  1  0.503548  0.769328  0.288202  1
  Ti  Ti5  1  0.003548  0.306300  0.329044  1
  Ti  Ti6  1  0.003548  0.809791  0.291298  1
  Ti  Ti7  1  0.003548  0.433894  0.301356  1
  Ti  Ti8  1  0.003548  0.930296  0.339387  1
  Ti  Ti9  1  0.503548  0.144329  0.279613  1
  Ti  Ti10  1  0.503548  0.641585  0.317349  1
  Ti  Ti11  1  0.003548  0.021327  0.269503  1
  Ti  Ti12  1  0.003548  0.516851  0.306872  1
  Ti  Ti13  1  0.503548  0.061397  0.272323  1
  Ti  Ti14  1  0.503548  0.558498  0.310540  1
  Ti  Ti15  1  0.503548  0.182123  0.320275  1
  Ti  Ti16  1  0.503548  0.686228  0.282936  1
  Ti  Ti17  1  0.003548  0.382179  0.412879  1
  Ti  Ti18  1  0.003548  0.885682  0.375108  1
  Ti  Ti19  1  0.503548  0.258241  0.403311  1
  Ti  Ti20  1  0.503548  0.762025  0.365657  1
  Ti  Ti21  1  0.003548  0.299312  0.406424  1
  Ti  Ti22  1  0.003548  0.802873  0.368797  1
  Ti  Ti23  1  0.003548  0.427108  0.377793  1
  Ti  Ti24  1  0.003548  0.923348  0.416857  1
  Ti  Ti25  1  0.503548  0.137442  0.355900  1
  Ti  Ti26  1  0.503548  0.634099  0.394193  1
  Ti  Ti27  1  0.003548  0.013119  0.346233  1
  Ti  Ti28  1  0.003548  0.510013  0.384177  1
  Ti  Ti29  1  0.503548  0.054480  0.349740  1
  Ti  Ti30  1  0.503548  0.551104  0.387388  1
  Ti  Ti31  1  0.503548  0.175357  0.397205  1
  Ti  Ti32  1  0.503548  0.679137  0.359202  1
  Ti  Ti33  1  0.003548  0.375187  0.489970  1
  Ti  Ti34  1  0.003548  0.878705  0.452292  1
  Ti  Ti35  1  0.503548  0.251143  0.480444  1
  Ti  Ti36  1  0.503548  0.754726  0.442711  1
  Ti  Ti37  1  0.003548  0.292284  0.483572  1
  Ti  Ti38  1  0.003548  0.795851  0.445927  1
  Ti  Ti39  1  0.003548  0.419943  0.454773  1
  Ti  Ti40  1  0.003548  0.916407  0.494109  1
  Ti  Ti41  1  0.503548  0.130442  0.432786  1
  Ti  Ti42  1  0.503548  0.626857  0.471137  1
  Ti  Ti43  1  0.003548  0.006117  0.423250  1
  Ti  Ti44  1  0.003548  0.502862  0.461277  1
  Ti  Ti45  1  0.503548  0.047326  0.426448  1
  Ti  Ti46  1  0.503548  0.543969  0.464522  1
  Ti  Ti47  1  0.503548  0.168187  0.474216  1
  Ti  Ti48  1  0.503548  0.671762  0.436091  1
  Ti  Ti49  1  0.003548  0.368170  0.567045  1
  Ti  Ti50  1  0.003548  0.871654  0.529418  1
  Ti  Ti51  1  0.503548  0.244063  0.557420  1
  Ti  Ti52  1  0.503548  0.747486  0.519666  1
  Ti  Ti53  1  0.003548  0.285202  0.560555  1
  Ti  Ti54  1  0.003548  0.788676  0.522926  1
  Ti  Ti55  1  0.003548  0.412902  0.531891  1
  Ti  Ti56  1  0.003548  0.909506  0.571235  1
  Ti  Ti57  1  0.503548  0.123302  0.509731  1
  Ti  Ti58  1  0.503548  0.619664  0.548173  1
  Ti  Ti59  1  0.003548  0.999257  0.500389  1
  Ti  Ti60  1  0.003548  0.495716  0.538354  1
  Ti  Ti61  1  0.503548  0.040370  0.503483  1
  Ti  Ti62  1  0.503548  0.536767  0.541585  1
  Ti  Ti63  1  0.503548  0.161076  0.551233  1
  Ti  Ti64  1  0.503548  0.664524  0.513067  1
  Ti  Ti65  1  0.003548  0.360908  0.643906  1
  Ti  Ti66  1  0.003548  0.864487  0.606359  1
  Ti  Ti67  1  0.503548  0.237132  0.634469  1
  Ti  Ti68  1  0.503548  0.740225  0.596673  1
  Ti  Ti69  1  0.003548  0.277985  0.637574  1
  Ti  Ti70  1  0.003548  0.781368  0.599889  1
  Ti  Ti71  1  0.003548  0.405959  0.609028  1
  Ti  Ti72  1  0.003548  0.902669  0.647997  1
  Ti  Ti73  1  0.503548  0.116251  0.586796  1
  Ti  Ti74  1  0.503548  0.612354  0.625129  1
  Ti  Ti75  1  0.003548  0.992409  0.577603  1
  Ti  Ti76  1  0.003548  0.488676  0.615631  1
  Ti  Ti77  1  0.503548  0.033410  0.580706  1
  Ti  Ti78  1  0.503548  0.529504  0.618733  1
  Ti  Ti79  1  0.503548  0.154225  0.628203  1
  Ti  Ti80  1  0.503548  0.657342  0.590088  1
  Ti  Ti81  1  0.003548  0.353861  0.720161  1
  Ti  Ti82  1  0.003548  0.857196  0.682912  1
  Ti  Ti83  1  0.503548  0.230217  0.711934  1
  Ti  Ti84  1  0.503548  0.733017  0.673982  1
  Ti  Ti85  1  0.003548  0.270737  0.715012  1
  Ti  Ti86  1  0.003548  0.773923  0.677105  1
  Ti  Ti87  1  0.003548  0.398401  0.685502  1
  Ti  Ti88  1  0.003548  0.893473  0.722486  1
  Ti  Ti89  1  0.503548  0.109577  0.663760  1
  Ti  Ti90  1  0.503548  0.605375  0.701417  1
  Ti  Ti91  1  0.003548  0.985536  0.655192  1
  Ti  Ti92  1  0.003548  0.482139  0.693515  1
  Ti  Ti93  1  0.503548  0.026398  0.658197  1
  Ti  Ti94  1  0.503548  0.522334  0.696463  1
  Ti  Ti95  1  0.503548  0.147320  0.704501  1
  Ti  Ti96  1  0.503548  0.649957  0.666976  1
  Al  Al97  1  0.003548  0.268327  0.288663  1
  Al  Al98  1  0.003548  0.765236  0.327007  1
  Al  Al99  1  0.003548  0.351572  0.295727  1
  Al  Al100  1  0.003548  0.847720  0.333425  1
  Al  Al101  1  0.503548  0.347662  0.332769  1
  Al  Al102  1  0.503548  0.851155  0.294534  1
  Al  Al103  1  0.503548  0.310108  0.291828  1
  Al  Al104  1  0.503548  0.806766  0.330181  1
  Al  Al105  1  0.503548  0.392676  0.298198  1
  Al  Al106  1  0.503548  0.888647  0.336751  1
  Al  Al107  1  0.503548  0.226702  0.286275  1
  Al  Al108  1  0.503548  0.724272  0.323990  1
  Al  Al109  1  0.003548  0.223876  0.323369  1
  Al  Al110  1  0.003548  0.727912  0.285144  1
  Al  Al111  1  0.503548  0.431063  0.339578  1
  Al  Al112  1  0.503548  0.933985  0.300989  1
  Al  Al113  1  0.503548  0.017097  0.308210  1
  Al  Al114  1  0.503548  0.521318  0.270713  1
  Al  Al115  1  0.503548  0.099373  0.314380  1
  Al  Al116  1  0.503548  0.603736  0.277135  1
  Al  Al117  1  0.003548  0.102808  0.275507  1
  Al  Al118  1  0.003548  0.599872  0.314165  1
  Al  Al119  1  0.003548  0.058545  0.311304  1
  Al  Al120  1  0.003548  0.562402  0.273404  1
  Al  Al121  1  0.003548  0.140368  0.317664  1
  Al  Al122  1  0.003548  0.644986  0.279616  1
  Al  Al123  1  0.003548  0.472081  0.342423  1
  Al  Al124  1  0.003548  0.975266  0.304393  1
  Al  Al125  1  0.503548  0.981064  0.268452  1
  Al  Al126  1  0.503548  0.475523  0.302862  1
  Al  Al127  1  0.003548  0.185601  0.282545  1
  Al  Al128  1  0.003548  0.683232  0.321058  1
  Al  Al129  1  0.003548  0.261602  0.364623  1
  Al  Al130  1  0.003548  0.758096  0.404197  1
  Al  Al131  1  0.003548  0.344347  0.371033  1
  Al  Al132  1  0.003548  0.840945  0.410559  1
  Al  Al133  1  0.503548  0.340571  0.409608  1
  Al  Al134  1  0.503548  0.844088  0.371968  1
  Al  Al135  1  0.503548  0.302996  0.367759  1
  Al  Al136  1  0.503548  0.799659  0.407411  1
  Al  Al137  1  0.503548  0.385450  0.374393  1
  Al  Al138  1  0.503548  0.881831  0.413673  1
  Al  Al139  1  0.503548  0.220241  0.361626  1
  Al  Al140  1  0.503548  0.716783  0.400930  1
  Al  Al141  1  0.003548  0.216979  0.400246  1
  Al  Al142  1  0.003548  0.720767  0.362493  1
  Al  Al143  1  0.503548  0.423810  0.416292  1
  Al  Al144  1  0.503548  0.927233  0.378164  1
  Al  Al145  1  0.503548  0.009366  0.384745  1
  Al  Al146  1  0.503548  0.513259  0.345504  1
  Al  Al147  1  0.503548  0.092589  0.391274  1
  Al  Al148  1  0.503548  0.596417  0.352353  1
  Al  Al149  1  0.003548  0.095789  0.352875  1
  Al  Al150  1  0.003548  0.592423  0.390745  1
  Al  Al151  1  0.003548  0.051017  0.388030  1
  Al  Al152  1  0.003548  0.554754  0.348807  1
  Al  Al153  1  0.003548  0.133682  0.394318  1
  Al  Al154  1  0.003548  0.637499  0.355749  1
  Al  Al155  1  0.003548  0.464857  0.419496  1
  Al  Al156  1  0.003548  0.967986  0.381374  1
  Al  Al157  1  0.503548  0.971853  0.342718  1
  Al  Al158  1  0.503548  0.468754  0.380994  1
  Al  Al159  1  0.003548  0.179133  0.358769  1
  Al  Al160  1  0.003548  0.675730  0.397662  1
  Al  Al161  1  0.003548  0.254481  0.441873  1
  Al  Al162  1  0.003548  0.750889  0.481184  1
  Al  Al163  1  0.003548  0.337375  0.448223  1
  Al  Al164  1  0.003548  0.833891  0.487685  1
  Al  Al165  1  0.503548  0.333574  0.486742  1
  Al  Al166  1  0.503548  0.837118  0.449117  1
  Al  Al167  1  0.503548  0.296016  0.445026  1
  Al  Al168  1  0.503548  0.792496  0.484445  1
  Al  Al169  1  0.503548  0.378352  0.451408  1
  Al  Al170  1  0.503548  0.874841  0.490840  1
  Al  Al171  1  0.503548  0.213110  0.438797  1
  Al  Al172  1  0.503548  0.709474  0.477872  1
  Al  Al173  1  0.003548  0.209829  0.477333  1
  Al  Al174  1  0.003548  0.713405  0.439432  1
  Al  Al175  1  0.503548  0.416757  0.493343  1
  Al  Al176  1  0.503548  0.920244  0.455513  1
  Al  Al177  1  0.503548  1.002474  0.461813  1
  Al  Al178  1  0.503548  0.506230  0.422731  1
  Al  Al179  1  0.503548  0.085486  0.468090  1
  Al  Al180  1  0.503548  0.589116  0.429294  1
  Al  Al181  1  0.003548  0.088720  0.429623  1
  Al  Al182  1  0.003548  0.585248  0.467801  1
  Al  Al183  1  0.003548  0.044041  0.464946  1
  Al  Al184  1  0.003548  0.547767  0.425964  1
  Al  Al185  1  0.003548  0.126538  0.471214  1
  Al  Al186  1  0.003548  0.630141  0.432636  1
  Al  Al187  1  0.003548  0.457700  0.496539  1
  Al  Al188  1  0.003548  0.961114  0.458651  1
  Al  Al189  1  0.503548  0.964886  0.420060  1
  Al  Al190  1  0.503548  0.461568  0.458028  1
  Al  Al191  1  0.003548  0.172097  0.435747  1
  Al  Al192  1  0.003548  0.668457  0.474594  1
  Al  Al193  1  0.003548  0.247364  0.518915  1
  Al  Al194  1  0.003548  0.743640  0.558145  1
  Al  Al195  1  0.003548  0.330377  0.525308  1
  Al  Al196  1  0.003548  0.826691  0.564690  1
  Al  Al197  1  0.503548  0.326528  0.563772  1
  Al  Al198  1  0.503548  0.830004  0.526184  1
  Al  Al199  1  0.503548  0.288986  0.522090  1
  Al  Al200  1  0.503548  0.785246  0.561423  1
  Al  Al201  1  0.503548  0.371338  0.528494  1
  Al  Al202  1  0.503548  0.867821  0.567882  1
  Al  Al203  1  0.503548  0.205957  0.515819  1
  Al  Al204  1  0.503548  0.702249  0.554850  1
  Al  Al205  1  0.003548  0.202731  0.554322  1
  Al  Al206  1  0.003548  0.706164  0.516381  1
  Al  Al207  1  0.503548  0.409751  0.570472  1
  Al  Al208  1  0.503548  0.913267  0.532694  1
  Al  Al209  1  0.503548  0.995605  0.538981  1
  Al  Al210  1  0.503548  0.499046  0.499804  1
  Al  Al211  1  0.503548  0.078451  0.545171  1
  Al  Al212  1  0.503548  0.581959  0.506365  1
  Al  Al213  1  0.003548  0.081667  0.506588  1
  Al  Al214  1  0.003548  0.578049  0.544858  1
  Al  Al215  1  0.003548  0.037120  0.542085  1
  Al  Al216  1  0.003548  0.540610  0.503055  1
  Al  Al217  1  0.003548  0.119441  0.548229  1
  Al  Al218  1  0.003548  0.622935  0.509638  1
  Al  Al219  1  0.003548  0.450681  0.573702  1
  Al  Al220  1  0.003548  0.954259  0.535839  1
  Al  Al221  1  0.503548  0.957994  0.497279  1
  Al  Al222  1  0.503548  0.454474  0.535129  1
  Al  Al223  1  0.003548  0.164937  0.512755  1
  Al  Al224  1  0.003548  0.661259  0.551593  1
  Al  Al225  1  0.003548  0.240295  0.595889  1
  Al  Al226  1  0.003548  0.736405  0.635272  1
  Al  Al227  1  0.003548  0.323204  0.602260  1
  Al  Al228  1  0.003548  0.819257  0.641554  1
  Al  Al229  1  0.503548  0.319255  0.640673  1
  Al  Al230  1  0.503548  0.822755  0.603131  1
  Al  Al231  1  0.503548  0.281893  0.599058  1
  Al  Al232  1  0.503548  0.777829  0.638490  1
  Al  Al233  1  0.503548  0.364308  0.605477  1
  Al  Al234  1  0.503548  0.860752  0.644638  1
  Al  Al235  1  0.503548  0.198976  0.592799  1
  Al  Al236  1  0.503548  0.695078  0.631963  1
  Al  Al237  1  0.003548  0.195873  0.631307  1
  Al  Al238  1  0.003548  0.698952  0.593416  1
  Al  Al239  1  0.503548  0.402673  0.647388  1
  Al  Al240  1  0.503548  0.906264  0.609638  1
  Al  Al241  1  0.503548  0.988776  0.616358  1
  Al  Al242  1  0.503548  0.491897  0.576944  1
  Al  Al243  1  0.503548  0.071422  0.622413  1
  Al  Al244  1  0.503548  0.574694  0.583397  1
  Al  Al245  1  0.003548  0.074644  0.583765  1
  Al  Al246  1  0.003548  0.570739  0.621871  1
  Al  Al247  1  0.003548  0.030085  0.619449  1
  Al  Al248  1  0.003548  0.533397  0.580151  1
  Al  Al249  1  0.003548  0.112540  0.625254  1
  Al  Al250  1  0.003548  0.615725  0.586638  1
  Al  Al251  1  0.003548  0.443861  0.651051  1
  Al  Al252  1  0.003548  0.947545  0.613019  1
  Al  Al253  1  0.503548  0.951137  0.574465  1
  Al  Al254  1  0.503548  0.447504  0.612379  1
  Al  Al255  1  0.003548  0.157918  0.589745  1
  Al  Al256  1  0.003548  0.654004  0.628560  1
  Al  Al257  1  0.003548  0.233257  0.673068  1
  Al  Al258  1  0.003548  0.729143  0.711203  1
  Al  Al259  1  0.003548  0.315770  0.679173  1
  Al  Al260  1  0.003548  0.812372  0.716853  1
  Al  Al261  1  0.503548  0.312165  0.718030  1
  Al  Al262  1  0.503548  0.815392  0.679588  1
  Al  Al263  1  0.503548  0.274796  0.676223  1
  Al  Al264  1  0.503548  0.770894  0.714401  1
  Al  Al265  1  0.503548  0.356761  0.682027  1
  Al  Al266  1  0.503548  0.852634  0.720613  1
  Al  Al267  1  0.503548  0.192306  0.669799  1
  Al  Al268  1  0.503548  0.687705  0.707270  1
  Al  Al269  1  0.003548  0.188817  0.708659  1
  Al  Al270  1  0.003548  0.691679  0.670231  1
  Al  Al271  1  0.503548  0.394986  0.723248  1
  Al  Al272  1  0.503548  0.899327  0.685699  1
  Al  Al273  1  0.503548  0.981827  0.692567  1
  Al  Al274  1  0.503548  0.484966  0.654401  1
  Al  Al275  1  0.503548  0.065082  0.697841  1
  Al  Al276  1  0.503548  0.567249  0.660424  1
  Al  Al277  1  0.003548  0.067848  0.660675  1
  Al  Al278  1  0.003548  0.563724  0.699305  1
  Al  Al279  1  0.003548  0.023585  0.695515  1
  Al  Al280  1  0.003548  0.526361  0.657461  1
  Al  Al281  1  0.003548  0.106085  0.701516  1
  Al  Al282  1  0.003548  0.608306  0.663282  1
  Al  Al283  1  0.003548  0.435802  0.725024  1
  Al  Al284  1  0.003548  0.940259  0.689791  1
  Al  Al285  1  0.503548  0.944336  0.651474  1
  Al  Al286  1  0.503548  0.440555  0.689242  1
  Al  Al287  1  0.003548  0.151311  0.666443  1
  Al  Al288  1  0.003548  0.646576  0.704733  1
