# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.52761962
_cell_length_b   5.62432745
_cell_length_c   47.92885214
_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   'Ti64 Al128'
_cell_volume   6342.28298864
_cell_formula_units_Z   64
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  0.170350  0.505154  0.293368  1
  Ti  Ti2  1  0.421229  0.754481  0.322985  1
  Ti  Ti3  1  0.338870  0.510797  0.293566  1
  Ti  Ti4  1  0.090643  0.722549  0.266361  1
  Ti  Ti5  1  0.669532  0.990595  0.293566  1
  Ti  Ti6  1  0.917759  0.778843  0.266361  1
  Ti  Ti7  1  0.838052  0.996238  0.293368  1
  Ti  Ti8  1  0.587173  0.746911  0.322985  1
  Ti  Ti9  1  0.170748  0.004883  0.351454  1
  Ti  Ti10  1  0.420580  0.251587  0.381342  1
  Ti  Ti11  1  0.338246  0.004973  0.351524  1
  Ti  Ti12  1  0.087367  0.255968  0.321611  1
  Ti  Ti13  1  0.670156  0.496418  0.351524  1
  Ti  Ti14  1  0.921034  0.245424  0.321611  1
  Ti  Ti15  1  0.837654  0.496509  0.351454  1
  Ti  Ti16  1  0.587822  0.249805  0.381342  1
  Ti  Ti17  1  0.170865  0.502063  0.410923  1
  Ti  Ti18  1  0.420609  0.751062  0.440518  1
  Ti  Ti19  1  0.337548  0.501617  0.411010  1
  Ti  Ti20  1  0.087617  0.751798  0.381818  1
  Ti  Ti21  1  0.670854  0.999775  0.411010  1
  Ti  Ti22  1  0.920785  0.749594  0.381818  1
  Ti  Ti23  1  0.837537  0.999329  0.410923  1
  Ti  Ti24  1  0.587793  0.750330  0.440518  1
  Ti  Ti25  1  0.170719  0.001219  0.469840  1
  Ti  Ti26  1  0.420705  0.250948  0.499383  1
  Ti  Ti27  1  0.337723  0.001265  0.469890  1
  Ti  Ti28  1  0.087907  0.250728  0.440304  1
  Ti  Ti29  1  0.670679  0.500127  0.469890  1
  Ti  Ti30  1  0.920495  0.250664  0.440304  1
  Ti  Ti31  1  0.837683  0.500173  0.469840  1
  Ti  Ti32  1  0.587697  0.250444  0.499383  1
  Ti  Ti33  1  0.170679  0.501265  0.528951  1
  Ti  Ti34  1  0.420495  0.750728  0.558537  1
  Ti  Ti35  1  0.337683  0.501219  0.529001  1
  Ti  Ti36  1  0.087697  0.750948  0.499459  1
  Ti  Ti37  1  0.670719  1.000173  0.529001  1
  Ti  Ti38  1  0.920705  0.750444  0.499459  1
  Ti  Ti39  1  0.837723  1.000127  0.528951  1
  Ti  Ti40  1  0.587907  0.750664  0.558537  1
  Ti  Ti41  1  0.170854  0.001617  0.587832  1
  Ti  Ti42  1  0.420785  0.251798  0.617024  1
  Ti  Ti43  1  0.337537  0.002063  0.587918  1
  Ti  Ti44  1  0.087793  0.251062  0.558324  1
  Ti  Ti45  1  0.670865  0.499329  0.587918  1
  Ti  Ti46  1  0.920609  0.250330  0.558324  1
  Ti  Ti47  1  0.837548  0.499775  0.587832  1
  Ti  Ti48  1  0.587617  0.249594  0.617024  1
  Ti  Ti49  1  0.170156  0.504973  0.647318  1
  Ti  Ti50  1  0.421034  0.755968  0.677230  1
  Ti  Ti51  1  0.337654  0.504883  0.647388  1
  Ti  Ti52  1  0.087822  0.751587  0.617499  1
  Ti  Ti53  1  0.670748  0.996509  0.647388  1
  Ti  Ti54  1  0.920580  0.749805  0.617499  1
  Ti  Ti55  1  0.838246  0.996418  0.647318  1
  Ti  Ti56  1  0.587367  0.745424  0.677230  1
  Ti  Ti57  1  0.169532  0.010797  0.705275  1
  Ti  Ti58  1  0.417759  0.222549  0.732480  1
  Ti  Ti59  1  0.338052  0.005154  0.705474  1
  Ti  Ti60  1  0.087173  0.254481  0.675857  1
  Ti  Ti61  1  0.670350  0.496238  0.705474  1
  Ti  Ti62  1  0.921229  0.246911  0.675857  1
  Ti  Ti63  1  0.838870  0.490595  0.705275  1
  Ti  Ti64  1  0.590643  0.278843  0.732480  1
  Al  Al65  1  0.422433  0.755614  0.267052  1
  Al  Al66  1  0.254307  0.750846  0.267329  1
  Al  Al67  1  0.254740  0.753488  0.323133  1
  Al  Al68  1  0.339047  0.012015  0.292981  1
  Al  Al69  1  0.170853  0.008814  0.292585  1
  Al  Al70  1  0.505139  0.002538  0.293764  1
  Al  Al71  1  0.503263  0.498854  0.293764  1
  Al  Al72  1  0.086145  0.753931  0.323584  1
  Al  Al73  1  0.922257  0.747461  0.323584  1
  Al  Al74  1  0.753662  0.747904  0.323133  1
  Al  Al75  1  0.754095  0.750546  0.267329  1
  Al  Al76  1  0.837549  0.492578  0.292585  1
  Al  Al77  1  0.669355  0.489377  0.292981  1
  Al  Al78  1  1.001786  0.494834  0.291844  1
  Al  Al79  1  0.006616  0.006557  0.291844  1
  Al  Al80  1  0.585969  0.745778  0.267052  1
  Al  Al81  1  0.421965  0.254017  0.322278  1
  Al  Al82  1  0.254544  0.252746  0.321712  1
  Al  Al83  1  0.254645  0.253190  0.381099  1
  Al  Al84  1  0.337292  0.504540  0.352193  1
  Al  Al85  1  0.171088  0.503746  0.352084  1
  Al  Al86  1  0.504364  0.500425  0.352238  1
  Al  Al87  1  0.504038  0.000967  0.352238  1
  Al  Al88  1  0.087309  0.252044  0.381111  1
  Al  Al89  1  0.921093  0.249348  0.381111  1
  Al  Al90  1  0.753757  0.248202  0.381099  1
  Al  Al91  1  0.753858  0.248646  0.321712  1
  Al  Al92  1  0.837314  0.997646  0.352084  1
  Al  Al93  1  0.671109  0.996852  0.352193  1
  Al  Al94  1  0.004702  0.002205  0.352002  1
  Al  Al95  1  1.003700  0.499187  0.352002  1
  Al  Al96  1  0.586437  0.247374  0.322278  1
  Al  Al97  1  0.421082  0.752092  0.381655  1
  Al  Al98  1  0.253986  0.754457  0.381352  1
  Al  Al99  1  0.254537  0.751730  0.440423  1
  Al  Al100  1  0.337111  0.001657  0.410796  1
  Al  Al101  1  0.171501  0.002329  0.410708  1
  Al  Al102  1  0.504512  0.000920  0.410998  1
  Al  Al103  1  0.503890  0.500472  0.410998  1
  Al  Al104  1  0.087159  0.750749  0.440554  1
  Al  Al105  1  0.921243  0.750643  0.440554  1
  Al  Al106  1  0.753865  0.749662  0.440423  1
  Al  Al107  1  0.754416  0.746935  0.381352  1
  Al  Al108  1  0.836901  0.499063  0.410708  1
  Al  Al109  1  0.671291  0.499735  0.410796  1
  Al  Al110  1  0.004564  0.499854  0.410987  1
  Al  Al111  1  1.003838  0.001538  0.410987  1
  Al  Al112  1  0.587320  0.749300  0.381655  1
  Al  Al113  1  0.421215  0.251107  0.440377  1
  Al  Al114  1  0.253875  0.251223  0.440381  1
  Al  Al115  1  0.254521  0.251259  0.499415  1
  Al  Al116  1  0.337070  0.501198  0.469991  1
  Al  Al117  1  0.171288  0.501188  0.469931  1
  Al  Al118  1  0.504516  0.500768  0.469942  1
  Al  Al119  1  0.503886  1.000624  0.469942  1
  Al  Al120  1  0.087191  0.251011  0.499345  1
  Al  Al121  1  0.921211  0.250381  0.499345  1
  Al  Al122  1  0.753881  0.250133  0.499415  1
  Al  Al123  1  0.754527  0.250169  0.440381  1
  Al  Al124  1  0.837114  1.000204  0.469931  1
  Al  Al125  1  0.671332  1.000194  0.469991  1
  Al  Al126  1  0.004515  0.001067  0.469893  1
  Al  Al127  1  1.003887  0.500325  0.469893  1
  Al  Al128  1  0.587187  0.250285  0.440377  1
  Al  Al129  1  0.421211  0.751011  0.499496  1
  Al  Al130  1  0.253881  0.751259  0.499427  1
  Al  Al131  1  0.254527  0.751223  0.558461  1
  Al  Al132  1  0.337114  0.001188  0.528910  1
  Al  Al133  1  0.171332  0.001198  0.528851  1
  Al  Al134  1  0.504515  1.000325  0.528948  1
  Al  Al135  1  0.503887  0.501067  0.528948  1
  Al  Al136  1  0.087187  0.751107  0.558464  1
  Al  Al137  1  0.921215  0.750285  0.558464  1
  Al  Al138  1  0.753875  0.750169  0.558461  1
  Al  Al139  1  0.754521  0.750133  0.499427  1
  Al  Al140  1  0.837070  0.500194  0.528851  1
  Al  Al141  1  0.671288  0.500204  0.528910  1
  Al  Al142  1  0.004516  0.500624  0.528900  1
  Al  Al143  1  1.003886  0.000768  0.528900  1
  Al  Al144  1  0.587191  0.750381  0.499496  1
  Al  Al145  1  0.421243  0.250749  0.558288  1
  Al  Al146  1  0.253865  0.251730  0.558418  1
  Al  Al147  1  0.254416  0.254457  0.617490  1
  Al  Al148  1  0.336901  0.502329  0.588133  1
  Al  Al149  1  0.171291  0.501657  0.588045  1
  Al  Al150  1  0.504564  0.501538  0.587854  1
  Al  Al151  1  0.503838  0.999854  0.587854  1
  Al  Al152  1  0.087320  0.252092  0.617187  1
  Al  Al153  1  0.921082  0.249300  0.617187  1
  Al  Al154  1  0.753986  0.246935  0.617490  1
  Al  Al155  1  0.754537  0.249662  0.558418  1
  Al  Al156  1  0.837111  0.999735  0.588045  1
  Al  Al157  1  0.671501  0.999063  0.588133  1
  Al  Al158  1  0.004512  1.000472  0.587843  1
  Al  Al159  1  1.003890  0.500920  0.587843  1
  Al  Al160  1  0.587159  0.250643  0.558288  1
  Al  Al161  1  0.421093  0.752044  0.617731  1
  Al  Al162  1  0.253757  0.753190  0.617743  1
  Al  Al163  1  0.253858  0.752746  0.677130  1
  Al  Al164  1  0.337314  0.003746  0.646757  1
  Al  Al165  1  0.171109  0.004540  0.646649  1
  Al  Al166  1  0.504702  0.999187  0.646840  1
  Al  Al167  1  0.503700  0.502205  0.646840  1
  Al  Al168  1  0.086437  0.754017  0.676563  1
  Al  Al169  1  0.921965  0.747374  0.676563  1
  Al  Al170  1  0.754544  0.748646  0.677130  1
  Al  Al171  1  0.754645  0.748202  0.617743  1
  Al  Al172  1  0.837292  0.496852  0.646649  1
  Al  Al173  1  0.671088  0.497646  0.646757  1
  Al  Al174  1  0.004364  0.500967  0.646603  1
  Al  Al175  1  1.004038  1.000425  0.646603  1
  Al  Al176  1  0.587309  0.749348  0.617731  1
  Al  Al177  1  0.422257  0.253931  0.675257  1
  Al  Al178  1  0.253662  0.253488  0.675708  1
  Al  Al179  1  0.254095  0.250846  0.731513  1
  Al  Al180  1  0.337549  0.508814  0.706256  1
  Al  Al181  1  0.169355  0.512015  0.705860  1
  Al  Al182  1  0.501786  0.506557  0.706998  1
  Al  Al183  1  0.506616  0.994834  0.706998  1
  Al  Al184  1  0.085969  0.255614  0.731789  1
  Al  Al185  1  0.922433  0.245778  0.731789  1
  Al  Al186  1  0.754307  0.250546  0.731513  1
  Al  Al187  1  0.754740  0.247904  0.675708  1
  Al  Al188  1  0.839047  0.989377  0.705860  1
  Al  Al189  1  0.670853  0.992578  0.706256  1
  Al  Al190  1  0.005139  0.998854  0.705078  1
  Al  Al191  1  1.003263  0.502538  0.705078  1
  Al  Al192  1  0.586145  0.247461  0.675257  1
