# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91559253
_cell_length_b   36.23262158
_cell_length_c   51.28535443
_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   'Ti72 Al144'
_cell_volume   7275.96515314
_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  0.503753  0.324690  0.310798  1
  Ti  Ti2  1  0.503753  0.665678  0.336051  1
  Ti  Ti3  1  0.503753  0.982829  0.285355  1
  Ti  Ti4  1  0.003753  0.376663  0.301938  1
  Ti  Ti5  1  0.003753  0.717672  0.327853  1
  Ti  Ti6  1  0.003753  0.034106  0.277504  1
  Ti  Ti7  1  0.003753  0.165678  0.336051  1
  Ti  Ti8  1  0.003753  0.482829  0.285355  1
  Ti  Ti9  1  0.003753  0.824690  0.310798  1
  Ti  Ti10  1  0.503753  0.217672  0.327853  1
  Ti  Ti11  1  0.503753  0.534106  0.277504  1
  Ti  Ti12  1  0.503753  0.876663  0.301938  1
  Ti  Ti13  1  0.503753  0.348682  0.387902  1
  Ti  Ti14  1  0.503753  0.690346  0.413593  1
  Ti  Ti15  1  0.503753  0.006889  0.362757  1
  Ti  Ti16  1  0.003753  0.401134  0.379516  1
  Ti  Ti17  1  0.003753  0.742790  0.405034  1
  Ti  Ti18  1  0.003753  0.059698  0.354070  1
  Ti  Ti19  1  0.003753  0.190346  0.413593  1
  Ti  Ti20  1  0.003753  0.506889  0.362757  1
  Ti  Ti21  1  0.003753  0.848682  0.387902  1
  Ti  Ti22  1  0.503753  0.242790  0.405034  1
  Ti  Ti23  1  0.503753  0.559698  0.354070  1
  Ti  Ti24  1  0.503753  0.901134  0.379516  1
  Ti  Ti25  1  0.503753  0.373331  0.465145  1
  Ti  Ti26  1  0.503753  0.715032  0.490770  1
  Ti  Ti27  1  0.503753  0.031891  0.439486  1
  Ti  Ti28  1  0.003753  0.425819  0.456694  1
  Ti  Ti29  1  0.003753  0.767494  0.482266  1
  Ti  Ti30  1  0.003753  0.084523  0.430874  1
  Ti  Ti31  1  0.003753  0.215032  0.490770  1
  Ti  Ti32  1  0.003753  0.531891  0.439486  1
  Ti  Ti33  1  0.003753  0.873331  0.465145  1
  Ti  Ti34  1  0.503753  0.267494  0.482266  1
  Ti  Ti35  1  0.503753  0.584523  0.430874  1
  Ti  Ti36  1  0.503753  0.925819  0.456694  1
  Ti  Ti37  1  0.503753  0.398175  0.542195  1
  Ti  Ti38  1  0.503753  0.739622  0.567960  1
  Ti  Ti39  1  0.503753  0.056650  0.516522  1
  Ti  Ti40  1  0.003753  0.450736  0.533687  1
  Ti  Ti41  1  0.003753  0.792154  0.559413  1
  Ti  Ti42  1  0.003753  0.109149  0.508000  1
  Ti  Ti43  1  0.003753  0.239622  0.567960  1
  Ti  Ti44  1  0.003753  0.556650  0.516522  1
  Ti  Ti45  1  0.003753  0.898175  0.542195  1
  Ti  Ti46  1  0.503753  0.292154  0.559413  1
  Ti  Ti47  1  0.503753  0.609149  0.508000  1
  Ti  Ti48  1  0.503753  0.950736  0.533687  1
  Ti  Ti49  1  0.503753  0.422989  0.619188  1
  Ti  Ti50  1  0.503753  0.764289  0.645097  1
  Ti  Ti51  1  0.503753  0.081408  0.593711  1
  Ti  Ti52  1  0.003753  0.475467  0.610816  1
  Ti  Ti53  1  0.003753  0.816916  0.636334  1
  Ti  Ti54  1  0.003753  0.133868  0.585161  1
  Ti  Ti55  1  0.003753  0.264289  0.645097  1
  Ti  Ti56  1  0.003753  0.581408  0.593711  1
  Ti  Ti57  1  0.003753  0.922989  0.619188  1
  Ti  Ti58  1  0.503753  0.316916  0.636334  1
  Ti  Ti59  1  0.503753  0.633868  0.585161  1
  Ti  Ti60  1  0.503753  0.975467  0.610816  1
  Ti  Ti61  1  0.503753  0.447562  0.696771  1
  Ti  Ti62  1  0.503753  0.790755  0.720669  1
  Ti  Ti63  1  0.503753  0.106514  0.670808  1
  Ti  Ti64  1  0.003753  0.499459  0.687900  1
  Ti  Ti65  1  0.003753  0.841438  0.713069  1
  Ti  Ti66  1  0.003753  0.158678  0.662698  1
  Ti  Ti67  1  0.003753  0.290755  0.720669  1
  Ti  Ti68  1  0.003753  0.606514  0.670808  1
  Ti  Ti69  1  0.003753  0.947562  0.696771  1
  Ti  Ti70  1  0.503753  0.341438  0.713069  1
  Ti  Ti71  1  0.503753  0.658678  0.662698  1
  Ti  Ti72  1  0.503753  0.999459  0.687900  1
  Al  Al73  1  0.503753  0.086472  0.271633  1
  Al  Al74  1  0.503753  0.429408  0.293310  1
  Al  Al75  1  0.503753  0.771121  0.320161  1
  Al  Al76  1  0.003753  0.100140  0.307181  1
  Al  Al77  1  0.003753  0.441775  0.332422  1
  Al  Al78  1  0.003753  0.759418  0.283079  1
  Al  Al79  1  0.503753  0.389327  0.340832  1
  Al  Al80  1  0.503753  0.706397  0.290385  1
  Al  Al81  1  0.503753  0.046978  0.316135  1
  Al  Al82  1  0.003753  0.311491  0.274954  1
  Al  Al83  1  0.003753  0.653312  0.298153  1
  Al  Al84  1  0.003753  0.994103  0.324377  1
  Al  Al85  1  0.003753  0.271121  0.320161  1
  Al  Al86  1  0.003753  0.586472  0.271633  1
  Al  Al87  1  0.003753  0.929408  0.293310  1
  Al  Al88  1  0.503753  0.259418  0.283079  1
  Al  Al89  1  0.503753  0.600140  0.307181  1
  Al  Al90  1  0.503753  0.941775  0.332422  1
  Al  Al91  1  0.003753  0.206397  0.290385  1
  Al  Al92  1  0.003753  0.546978  0.316135  1
  Al  Al93  1  0.003753  0.889327  0.340832  1
  Al  Al94  1  0.503753  0.153312  0.298153  1
  Al  Al95  1  0.503753  0.494103  0.324377  1
  Al  Al96  1  0.503753  0.811491  0.274954  1
  Al  Al97  1  0.503753  0.112774  0.345125  1
  Al  Al98  1  0.503753  0.453985  0.371145  1
  Al  Al99  1  0.503753  0.795721  0.396443  1
  Al  Al100  1  0.003753  0.125210  0.383574  1
  Al  Al101  1  0.003753  0.466353  0.409694  1
  Al  Al102  1  0.003753  0.783381  0.357820  1
  Al  Al103  1  0.503753  0.413577  0.418114  1
  Al  Al104  1  0.503753  0.730388  0.366467  1
  Al  Al105  1  0.503753  0.072291  0.392441  1
  Al  Al106  1  0.003753  0.336454  0.349341  1
  Al  Al107  1  0.003753  0.677731  0.374918  1
  Al  Al108  1  0.003753  0.019298  0.401092  1
  Al  Al109  1  0.003753  0.295721  0.396443  1
  Al  Al110  1  0.003753  0.612774  0.345125  1
  Al  Al111  1  0.003753  0.953985  0.371145  1
  Al  Al112  1  0.503753  0.283381  0.357820  1
  Al  Al113  1  0.503753  0.625210  0.383574  1
  Al  Al114  1  0.503753  0.966353  0.409694  1
  Al  Al115  1  0.003753  0.230388  0.366467  1
  Al  Al116  1  0.003753  0.572291  0.392441  1
  Al  Al117  1  0.003753  0.913577  0.418114  1
  Al  Al118  1  0.503753  0.177731  0.374918  1
  Al  Al119  1  0.503753  0.519298  0.401092  1
  Al  Al120  1  0.503753  0.836454  0.349341  1
  Al  Al121  1  0.503753  0.137444  0.422224  1
  Al  Al122  1  0.503753  0.478851  0.448120  1
  Al  Al123  1  0.503753  0.820408  0.473695  1
  Al  Al124  1  0.003753  0.149779  0.460811  1
  Al  Al125  1  0.003753  0.491283  0.486578  1
  Al  Al126  1  0.003753  0.808068  0.435074  1
  Al  Al127  1  0.503753  0.438440  0.495169  1
  Al  Al128  1  0.503753  0.755321  0.443657  1
  Al  Al129  1  0.503753  0.096979  0.469439  1
  Al  Al130  1  0.003753  0.360815  0.426549  1
  Al  Al131  1  0.003753  0.702550  0.452169  1
  Al  Al132  1  0.003753  0.044150  0.477971  1
  Al  Al133  1  0.003753  0.320408  0.473695  1
  Al  Al134  1  0.003753  0.637444  0.422224  1
  Al  Al135  1  0.003753  0.978851  0.448120  1
  Al  Al136  1  0.503753  0.308068  0.435074  1
  Al  Al137  1  0.503753  0.649779  0.460811  1
  Al  Al138  1  0.503753  0.991283  0.486578  1
  Al  Al139  1  0.003753  0.255321  0.443657  1
  Al  Al140  1  0.003753  0.596979  0.469439  1
  Al  Al141  1  0.003753  0.938440  0.495169  1
  Al  Al142  1  0.503753  0.202550  0.452169  1
  Al  Al143  1  0.503753  0.544150  0.477971  1
  Al  Al144  1  0.503753  0.860815  0.426549  1
  Al  Al145  1  0.503753  0.162091  0.499381  1
  Al  Al146  1  0.503753  0.503701  0.525108  1
  Al  Al147  1  0.503753  0.845158  0.550803  1
  Al  Al148  1  0.003753  0.174412  0.537955  1
  Al  Al149  1  0.003753  0.516094  0.563686  1
  Al  Al150  1  0.003753  0.832770  0.512283  1
  Al  Al151  1  0.503753  0.463320  0.572207  1
  Al  Al152  1  0.503753  0.779971  0.520862  1
  Al  Al153  1  0.503753  0.121640  0.546587  1
  Al  Al154  1  0.003753  0.385571  0.503709  1
  Al  Al155  1  0.003753  0.727177  0.529357  1
  Al  Al156  1  0.003753  0.068864  0.555108  1
  Al  Al157  1  0.003753  0.345158  0.550803  1
  Al  Al158  1  0.003753  0.662091  0.499381  1
  Al  Al159  1  0.003753  0.003701  0.525108  1
  Al  Al160  1  0.503753  0.332770  0.512283  1
  Al  Al161  1  0.503753  0.674412  0.537955  1
  Al  Al162  1  0.503753  0.016094  0.563686  1
  Al  Al163  1  0.003753  0.279971  0.520862  1
  Al  Al164  1  0.003753  0.621640  0.546587  1
  Al  Al165  1  0.003753  0.963320  0.572207  1
  Al  Al166  1  0.503753  0.227177  0.529357  1
  Al  Al167  1  0.503753  0.568864  0.555108  1
  Al  Al168  1  0.503753  0.885571  0.503709  1
  Al  Al169  1  0.503753  0.186741  0.576560  1
  Al  Al170  1  0.503753  0.528459  0.602293  1
  Al  Al171  1  0.503753  0.870002  0.627546  1
  Al  Al172  1  0.003753  0.199020  0.615247  1
  Al  Al173  1  0.003753  0.540779  0.640881  1
  Al  Al174  1  0.003753  0.857562  0.589260  1
  Al  Al175  1  0.503753  0.487690  0.649354  1
  Al  Al176  1  0.503753  0.804612  0.597925  1
  Al  Al177  1  0.503753  0.146512  0.623822  1
  Al  Al178  1  0.003753  0.410468  0.580689  1
  Al  Al179  1  0.003753  0.751780  0.606508  1
  Al  Al180  1  0.003753  0.093865  0.632260  1
  Al  Al181  1  0.003753  0.370002  0.627546  1
  Al  Al182  1  0.003753  0.686741  0.576560  1
  Al  Al183  1  0.003753  0.028459  0.602293  1
  Al  Al184  1  0.503753  0.357562  0.589260  1
  Al  Al185  1  0.503753  0.699020  0.615247  1
  Al  Al186  1  0.503753  0.040779  0.640881  1
  Al  Al187  1  0.003753  0.304612  0.597925  1
  Al  Al188  1  0.003753  0.646512  0.623822  1
  Al  Al189  1  0.003753  0.987690  0.649354  1
  Al  Al190  1  0.503753  0.251780  0.606508  1
  Al  Al191  1  0.503753  0.593865  0.632260  1
  Al  Al192  1  0.503753  0.910468  0.580689  1
  Al  Al193  1  0.503753  0.211374  0.653751  1
  Al  Al194  1  0.503753  0.552996  0.678478  1
  Al  Al195  1  0.503753  0.894865  0.705459  1
  Al  Al196  1  0.003753  0.224115  0.692110  1
  Al  Al197  1  0.003753  0.564720  0.715594  1
  Al  Al198  1  0.003753  0.882560  0.666198  1
  Al  Al199  1  0.503753  0.512721  0.723745  1
  Al  Al200  1  0.503753  0.830485  0.674121  1
  Al  Al201  1  0.503753  0.170893  0.699998  1
  Al  Al202  1  0.003753  0.434838  0.657867  1
  Al  Al203  1  0.003753  0.776241  0.683165  1
  Al  Al204  1  0.003753  0.117466  0.708188  1
  Al  Al205  1  0.003753  0.394865  0.705459  1
  Al  Al206  1  0.003753  0.711374  0.653751  1
  Al  Al207  1  0.003753  0.052996  0.678478  1
  Al  Al208  1  0.503753  0.382560  0.666198  1
  Al  Al209  1  0.503753  0.724115  0.692110  1
  Al  Al210  1  0.503753  0.064720  0.715594  1
  Al  Al211  1  0.003753  0.330485  0.674121  1
  Al  Al212  1  0.003753  0.670893  0.699998  1
  Al  Al213  1  0.003753  0.012721  0.723745  1
  Al  Al214  1  0.503753  0.276241  0.683165  1
  Al  Al215  1  0.503753  0.617466  0.708188  1
  Al  Al216  1  0.503753  0.934838  0.657867  1
