# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.76029009
_cell_length_b   14.38614324
_cell_length_c   49.64256585
_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   'Ti84 Al168'
_cell_volume   8398.78831755
_cell_formula_units_Z   84
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  0.670705  0.932902  0.326462  1
  Ti  Ti2  1  0.671530  0.316743  0.304072  1
  Ti  Ti3  1  0.672868  0.701185  0.282764  1
  Ti  Ti4  1  0.836151  0.007935  0.293314  1
  Ti  Ti5  1  0.833759  0.387575  0.272736  1
  Ti  Ti6  1  0.837648  0.623643  0.314405  1
  Ti  Ti7  1  0.171671  0.007935  0.293314  1
  Ti  Ti8  1  0.174064  0.387575  0.272736  1
  Ti  Ti9  1  0.170175  0.623643  0.314405  1
  Ti  Ti10  1  0.337118  0.932902  0.326462  1
  Ti  Ti11  1  0.336293  0.316743  0.304072  1
  Ti  Ti12  1  0.334955  0.701185  0.282764  1
  Ti  Ti13  1  0.671002  0.782667  0.393226  1
  Ti  Ti14  1  0.670788  0.166001  0.370630  1
  Ti  Ti15  1  0.671278  0.549489  0.348090  1
  Ti  Ti16  1  0.836815  0.857887  0.359821  1
  Ti  Ti17  1  0.835832  0.240298  0.337102  1
  Ti  Ti18  1  0.837226  0.474528  0.382087  1
  Ti  Ti19  1  0.171008  0.857887  0.359821  1
  Ti  Ti20  1  0.171990  0.240298  0.337102  1
  Ti  Ti21  1  0.170597  0.474528  0.382087  1
  Ti  Ti22  1  0.336821  0.782667  0.393226  1
  Ti  Ti23  1  0.337035  0.166001  0.370630  1
  Ti  Ti24  1  0.336545  0.549489  0.348090  1
  Ti  Ti25  1  0.671019  0.632460  0.459817  1
  Ti  Ti26  1  0.670977  0.016010  0.437679  1
  Ti  Ti27  1  0.670915  0.399385  0.415291  1
  Ti  Ti28  1  0.836679  0.707500  0.426403  1
  Ti  Ti29  1  0.836849  0.091155  0.404251  1
  Ti  Ti30  1  0.836711  0.324105  0.448677  1
  Ti  Ti31  1  0.171144  0.707500  0.426403  1
  Ti  Ti32  1  0.170974  0.091155  0.404251  1
  Ti  Ti33  1  0.171112  0.324105  0.448677  1
  Ti  Ti34  1  0.336804  0.632460  0.459817  1
  Ti  Ti35  1  0.336846  0.016010  0.437679  1
  Ti  Ti36  1  0.336907  0.399385  0.415291  1
  Ti  Ti37  1  0.670935  0.482280  0.526627  1
  Ti  Ti38  1  0.670965  0.865710  0.504458  1
  Ti  Ti39  1  0.670968  0.249064  0.482117  1
  Ti  Ti40  1  0.836858  0.557400  0.493252  1
  Ti  Ti41  1  0.836888  0.940830  0.471083  1
  Ti  Ti42  1  0.836855  0.174046  0.515593  1
  Ti  Ti43  1  0.170965  0.557400  0.493252  1
  Ti  Ti44  1  0.170935  0.940830  0.471083  1
  Ti  Ti45  1  0.170968  0.174046  0.515593  1
  Ti  Ti46  1  0.336888  0.482280  0.526627  1
  Ti  Ti47  1  0.336858  0.865710  0.504458  1
  Ti  Ti48  1  0.336855  0.249064  0.482117  1
  Ti  Ti49  1  0.670974  0.331955  0.593459  1
  Ti  Ti50  1  0.671144  0.715610  0.571307  1
  Ti  Ti51  1  0.671112  0.099005  0.549033  1
  Ti  Ti52  1  0.836846  0.407100  0.560031  1
  Ti  Ti53  1  0.836804  0.790650  0.537893  1
  Ti  Ti54  1  0.836907  0.023725  0.582419  1
  Ti  Ti55  1  0.170977  0.407100  0.560031  1
  Ti  Ti56  1  0.171019  0.790650  0.537893  1
  Ti  Ti57  1  0.170915  0.023725  0.582419  1
  Ti  Ti58  1  0.336849  0.331955  0.593459  1
  Ti  Ti59  1  0.336679  0.715610  0.571307  1
  Ti  Ti60  1  0.336711  0.099005  0.549033  1
  Ti  Ti61  1  0.671990  0.182812  0.660608  1
  Ti  Ti62  1  0.671008  0.565223  0.637889  1
  Ti  Ti63  1  0.670597  0.948582  0.615623  1
  Ti  Ti64  1  0.837035  0.257109  0.627080  1
  Ti  Ti65  1  0.836821  0.640442  0.604484  1
  Ti  Ti66  1  0.836545  0.873621  0.649620  1
  Ti  Ti67  1  0.170788  0.257109  0.627080  1
  Ti  Ti68  1  0.171002  0.640442  0.604484  1
  Ti  Ti69  1  0.171278  0.873621  0.649620  1
  Ti  Ti70  1  0.335832  0.182812  0.660608  1
  Ti  Ti71  1  0.336815  0.565223  0.637889  1
  Ti  Ti72  1  0.337226  0.948582  0.615623  1
  Ti  Ti73  1  0.674064  0.035535  0.724974  1
  Ti  Ti74  1  0.671671  0.415175  0.704396  1
  Ti  Ti75  1  0.670175  0.799467  0.683305  1
  Ti  Ti76  1  0.836293  0.106367  0.693638  1
  Ti  Ti77  1  0.837118  0.490208  0.671248  1
  Ti  Ti78  1  0.834955  0.721925  0.714946  1
  Ti  Ti79  1  0.171530  0.106367  0.693638  1
  Ti  Ti80  1  0.170705  0.490208  0.671248  1
  Ti  Ti81  1  0.172868  0.721925  0.714946  1
  Ti  Ti82  1  0.333759  0.035535  0.724974  1
  Ti  Ti83  1  0.336151  0.415175  0.704396  1
  Ti  Ti84  1  0.337648  0.799467  0.683305  1
  Al  Al85  1  0.003911  0.934441  0.327025  1
  Al  Al86  1  0.003911  0.313461  0.304184  1
  Al  Al87  1  0.003911  0.701635  0.283111  1
  Al  Al88  1  0.003911  0.124569  0.314650  1
  Al  Al89  1  0.003911  0.508723  0.291473  1
  Al  Al90  1  0.003911  0.894949  0.273591  1
  Al  Al91  1  0.833953  0.197930  0.282563  1
  Al  Al92  1  0.839144  0.433078  0.326930  1
  Al  Al93  1  0.839304  0.816330  0.304546  1
  Al  Al94  1  0.668356  0.124311  0.314964  1
  Al  Al95  1  0.669969  0.509211  0.292448  1
  Al  Al96  1  0.671932  0.890978  0.273144  1
  Al  Al97  1  0.503911  0.008026  0.293239  1
  Al  Al98  1  0.503911  0.390690  0.273017  1
  Al  Al99  1  0.503911  0.624403  0.314856  1
  Al  Al100  1  0.503911  0.203273  0.283435  1
  Al  Al101  1  0.503911  0.433129  0.326476  1
  Al  Al102  1  0.503911  0.816538  0.304176  1
  Al  Al103  1  0.339467  0.124311  0.314964  1
  Al  Al104  1  0.337854  0.509211  0.292448  1
  Al  Al105  1  0.335891  0.890978  0.273144  1
  Al  Al106  1  0.173870  0.197930  0.282563  1
  Al  Al107  1  0.168679  0.433078  0.326930  1
  Al  Al108  1  0.168519  0.816330  0.304546  1
  Al  Al109  1  0.003911  0.782601  0.393124  1
  Al  Al110  1  0.003911  0.165888  0.370562  1
  Al  Al111  1  0.003911  0.549501  0.348352  1
  Al  Al112  1  0.003911  0.974416  0.382169  1
  Al  Al113  1  0.003911  0.356761  0.359662  1
  Al  Al114  1  0.003911  0.740763  0.337629  1
  Al  Al115  1  0.837454  0.049470  0.348720  1
  Al  Al116  1  0.837550  0.282585  0.392919  1
  Al  Al117  1  0.837620  0.665859  0.370527  1
  Al  Al118  1  0.669941  0.974446  0.382056  1
  Al  Al119  1  0.670538  0.357990  0.359662  1
  Al  Al120  1  0.670932  0.741208  0.337818  1
  Al  Al121  1  0.503911  0.857564  0.359751  1
  Al  Al122  1  0.503911  0.242274  0.337630  1
  Al  Al123  1  0.503911  0.474736  0.381766  1
  Al  Al124  1  0.503911  0.049517  0.348487  1
  Al  Al125  1  0.503911  0.282772  0.393041  1
  Al  Al126  1  0.503911  0.665891  0.370646  1
  Al  Al127  1  0.337881  0.974446  0.382056  1
  Al  Al128  1  0.337285  0.357990  0.359662  1
  Al  Al129  1  0.336891  0.741208  0.337818  1
  Al  Al130  1  0.170369  0.049470  0.348720  1
  Al  Al131  1  0.170273  0.282585  0.392919  1
  Al  Al132  1  0.170202  0.665859  0.370527  1
  Al  Al133  1  0.003911  0.632568  0.459843  1
  Al  Al134  1  0.003911  0.016030  0.437686  1
  Al  Al135  1  0.003911  0.399072  0.415360  1
  Al  Al136  1  0.003911  0.824090  0.448770  1
  Al  Al137  1  0.003911  0.207702  0.426406  1
  Al  Al138  1  0.003911  0.591264  0.404164  1
  Al  Al139  1  0.837700  0.899377  0.415447  1
  Al  Al140  1  0.837769  0.132530  0.459913  1
  Al  Al141  1  0.837737  0.515882  0.437632  1
  Al  Al142  1  0.670156  0.824233  0.448821  1
  Al  Al143  1  0.669994  0.207628  0.426394  1
  Al  Al144  1  0.670050  0.590928  0.404013  1
  Al  Al145  1  0.503911  0.707441  0.426475  1
  Al  Al146  1  0.503911  0.091081  0.404199  1
  Al  Al147  1  0.503911  0.324219  0.448708  1
  Al  Al148  1  0.503911  0.899328  0.415438  1
  Al  Al149  1  0.503911  0.132545  0.459893  1
  Al  Al150  1  0.503911  0.515958  0.437533  1
  Al  Al151  1  0.337667  0.824233  0.448821  1
  Al  Al152  1  0.337829  0.207628  0.426394  1
  Al  Al153  1  0.337773  0.590928  0.404013  1
  Al  Al154  1  0.170123  0.899377  0.415447  1
  Al  Al155  1  0.170054  0.132530  0.459913  1
  Al  Al156  1  0.170085  0.515882  0.437632  1
  Al  Al157  1  0.003911  0.482259  0.526640  1
  Al  Al158  1  0.003911  0.865658  0.504475  1
  Al  Al159  1  0.003911  0.249106  0.482123  1
  Al  Al160  1  0.003911  0.674068  0.515549  1
  Al  Al161  1  0.003911  0.057442  0.493342  1
  Al  Al162  1  0.003911  0.440702  0.470979  1
  Al  Al163  1  0.837663  0.749089  0.482152  1
  Al  Al164  1  0.837736  0.982328  0.526742  1
  Al  Al165  1  0.837696  0.365670  0.504363  1
  Al  Al166  1  0.670160  0.674021  0.515558  1
  Al  Al167  1  0.670127  0.057440  0.493347  1
  Al  Al168  1  0.670087  0.440782  0.470968  1
  Al  Al169  1  0.503911  0.557452  0.493235  1
  Al  Al170  1  0.503911  0.940851  0.471070  1
  Al  Al171  1  0.503911  0.174004  0.515587  1
  Al  Al172  1  0.503911  0.749042  0.482161  1
  Al  Al173  1  0.503911  0.982408  0.526731  1
  Al  Al174  1  0.503911  0.365668  0.504368  1
  Al  Al175  1  0.337663  0.674021  0.515558  1
  Al  Al176  1  0.337696  0.057440  0.493347  1
  Al  Al177  1  0.337736  0.440782  0.470968  1
  Al  Al178  1  0.170160  0.749089  0.482152  1
  Al  Al179  1  0.170087  0.982328  0.526742  1
  Al  Al180  1  0.170127  0.365670  0.504363  1
  Al  Al181  1  0.003911  0.332029  0.593511  1
  Al  Al182  1  0.003911  0.715669  0.571235  1
  Al  Al183  1  0.003911  0.098891  0.549002  1
  Al  Al184  1  0.003911  0.523782  0.582272  1
  Al  Al185  1  0.003911  0.907152  0.560177  1
  Al  Al186  1  0.003911  0.290565  0.537817  1
  Al  Al187  1  0.837667  0.598877  0.548889  1
  Al  Al188  1  0.837773  0.832182  0.593697  1
  Al  Al189  1  0.837829  0.215482  0.571316  1
  Al  Al190  1  0.670123  0.523733  0.582263  1
  Al  Al191  1  0.670085  0.907228  0.560078  1
  Al  Al192  1  0.670054  0.290580  0.537797  1
  Al  Al193  1  0.503911  0.407080  0.560024  1
  Al  Al194  1  0.503911  0.790542  0.537867  1
  Al  Al195  1  0.503911  0.024038  0.582350  1
  Al  Al196  1  0.503911  0.599020  0.548940  1
  Al  Al197  1  0.503911  0.831846  0.593546  1
  Al  Al198  1  0.503911  0.215408  0.571304  1
  Al  Al199  1  0.337700  0.523733  0.582263  1
  Al  Al200  1  0.337737  0.907228  0.560078  1
  Al  Al201  1  0.337769  0.290580  0.537797  1
  Al  Al202  1  0.170156  0.598877  0.548889  1
  Al  Al203  1  0.170050  0.832182  0.593697  1
  Al  Al204  1  0.169994  0.215482  0.571316  1
  Al  Al205  1  0.003911  0.180836  0.660080  1
  Al  Al206  1  0.003911  0.565546  0.637959  1
  Al  Al207  1  0.003911  0.948374  0.615944  1
  Al  Al208  1  0.003911  0.373593  0.649223  1
  Al  Al209  1  0.003911  0.757219  0.627064  1
  Al  Al210  1  0.003911  0.140338  0.604669  1
  Al  Al211  1  0.837881  0.448664  0.615654  1
  Al  Al212  1  0.836891  0.681902  0.659892  1
  Al  Al213  1  0.837285  0.065120  0.638048  1
  Al  Al214  1  0.670369  0.373640  0.648990  1
  Al  Al215  1  0.670202  0.757251  0.627183  1
  Al  Al216  1  0.670273  0.140525  0.604791  1
  Al  Al217  1  0.503911  0.257222  0.627148  1
  Al  Al218  1  0.503911  0.640509  0.604586  1
  Al  Al219  1  0.503911  0.873609  0.649358  1
  Al  Al220  1  0.503911  0.448693  0.615541  1
  Al  Al221  1  0.503911  0.682347  0.660081  1
  Al  Al222  1  0.503911  0.066349  0.638048  1
  Al  Al223  1  0.337454  0.373640  0.648990  1
  Al  Al224  1  0.337620  0.757251  0.627183  1
  Al  Al225  1  0.337550  0.140525  0.604791  1
  Al  Al226  1  0.169941  0.448664  0.615654  1
  Al  Al227  1  0.170932  0.681902  0.659892  1
  Al  Al228  1  0.170538  0.065120  0.638048  1
  Al  Al229  1  0.003911  0.032420  0.724693  1
  Al  Al230  1  0.003911  0.415084  0.704471  1
  Al  Al231  1  0.003911  0.798707  0.682854  1
  Al  Al232  1  0.003911  0.219837  0.714275  1
  Al  Al233  1  0.003911  0.606572  0.693534  1
  Al  Al234  1  0.003911  0.989981  0.671234  1
  Al  Al235  1  0.839467  0.298799  0.682746  1
  Al  Al236  1  0.835891  0.532132  0.724566  1
  Al  Al237  1  0.837854  0.913899  0.705262  1
  Al  Al238  1  0.673870  0.225180  0.715147  1
  Al  Al239  1  0.668519  0.606780  0.693164  1
  Al  Al240  1  0.668679  0.990032  0.670780  1
  Al  Al241  1  0.503911  0.109649  0.693526  1
  Al  Al242  1  0.503911  0.488669  0.670685  1
  Al  Al243  1  0.503911  0.721475  0.714599  1
  Al  Al244  1  0.503911  0.298541  0.683060  1
  Al  Al245  1  0.503911  0.528161  0.724119  1
  Al  Al246  1  0.503911  0.914387  0.706237  1
  Al  Al247  1  0.333953  0.225180  0.715147  1
  Al  Al248  1  0.339304  0.606780  0.693164  1
  Al  Al249  1  0.339144  0.990032  0.670780  1
  Al  Al250  1  0.168356  0.298799  0.682746  1
  Al  Al251  1  0.171932  0.532132  0.724566  1
  Al  Al252  1  0.169969  0.913899  0.705262  1
