# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   35.51896523
_cell_length_b   5.61714242
_cell_length_c   47.83308248
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   85.57181847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti96 Al192'
_cell_volume   9514.93347418
_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  0.193458  0.460021  0.305810  1
  Ti  Ti2  1  0.532704  0.775883  0.268814  1
  Ti  Ti3  1  0.863333  0.611093  0.287335  1
  Ti  Ti4  1  0.250192  0.668407  0.280830  1
  Ti  Ti5  1  0.583029  0.515704  0.299559  1
  Ti  Ti6  1  0.914240  0.347311  0.318571  1
  Ti  Ti7  1  0.032704  0.775883  0.268814  1
  Ti  Ti8  1  0.363333  0.611093  0.287335  1
  Ti  Ti9  1  0.693458  0.460021  0.305810  1
  Ti  Ti10  1  0.083029  0.515704  0.299559  1
  Ti  Ti11  1  0.414240  0.347311  0.318571  1
  Ti  Ti12  1  0.750192  0.668407  0.280830  1
  Ti  Ti13  1  0.187479  0.969933  0.364759  1
  Ti  Ti14  1  0.524215  0.296018  0.324713  1
  Ti  Ti15  1  0.856176  0.128885  0.344510  1
  Ti  Ti16  1  0.245406  0.184044  0.338116  1
  Ti  Ti17  1  0.576334  0.024897  0.358202  1
  Ti  Ti18  1  0.907831  0.861053  0.377551  1
  Ti  Ti19  1  0.024215  0.296018  0.324713  1
  Ti  Ti20  1  0.356176  0.128885  0.344510  1
  Ti  Ti21  1  0.687479  0.969933  0.364759  1
  Ti  Ti22  1  0.076334  0.024897  0.358202  1
  Ti  Ti23  1  0.407831  0.861053  0.377551  1
  Ti  Ti24  1  0.745406  0.184044  0.338116  1
  Ti  Ti25  1  0.181054  0.482674  0.423653  1
  Ti  Ti26  1  0.518278  0.808015  0.384697  1
  Ti  Ti27  1  0.849679  0.644541  0.404054  1
  Ti  Ti28  1  0.239284  0.698961  0.397633  1
  Ti  Ti29  1  0.570204  0.536964  0.417136  1
  Ti  Ti30  1  0.901391  0.374287  0.436704  1
  Ti  Ti31  1  0.018278  0.808015  0.384697  1
  Ti  Ti32  1  0.349679  0.644541  0.404054  1
  Ti  Ti33  1  0.681054  0.482674  0.423653  1
  Ti  Ti34  1  0.070204  0.536964  0.417136  1
  Ti  Ti35  1  0.401391  0.374287  0.436704  1
  Ti  Ti36  1  0.739284  0.698961  0.397633  1
  Ti  Ti37  1  0.174680  0.995703  0.482559  1
  Ti  Ti38  1  0.512159  0.320397  0.443186  1
  Ti  Ti39  1  0.843537  0.157816  0.462882  1
  Ti  Ti40  1  0.232785  0.212036  0.456347  1
  Ti  Ti41  1  0.563982  0.049870  0.476017  1
  Ti  Ti42  1  0.895285  0.887404  0.495612  1
  Ti  Ti43  1  0.012159  0.320397  0.443186  1
  Ti  Ti44  1  0.343537  0.157816  0.462882  1
  Ti  Ti45  1  0.674680  0.995703  0.482559  1
  Ti  Ti46  1  0.063982  0.049870  0.476017  1
  Ti  Ti47  1  0.395285  0.887404  0.495612  1
  Ti  Ti48  1  0.732785  0.212036  0.456347  1
  Ti  Ti49  1  0.168379  0.508854  0.541557  1
  Ti  Ti50  1  0.505879  0.833487  0.502292  1
  Ti  Ti51  1  0.837183  0.671021  0.521887  1
  Ti  Ti52  1  0.226485  0.725188  0.515345  1
  Ti  Ti53  1  0.557628  0.563074  0.535022  1
  Ti  Ti54  1  0.889006  0.400493  0.554718  1
  Ti  Ti55  1  0.005879  0.833487  0.502292  1
  Ti  Ti56  1  0.337183  0.671021  0.521887  1
  Ti  Ti57  1  0.668379  0.508854  0.541557  1
  Ti  Ti58  1  0.057628  0.563074  0.535022  1
  Ti  Ti59  1  0.389006  0.400493  0.554718  1
  Ti  Ti60  1  0.726485  0.725188  0.515345  1
  Ti  Ti61  1  0.161880  0.021930  0.600270  1
  Ti  Ti62  1  0.499773  0.346604  0.561199  1
  Ti  Ti63  1  0.830960  0.183927  0.580767  1
  Ti  Ti64  1  0.220110  0.238217  0.574250  1
  Ti  Ti65  1  0.551485  0.076350  0.593850  1
  Ti  Ti66  1  0.882887  0.912876  0.613207  1
  Ti  Ti67  1  0.999773  0.346604  0.561199  1
  Ti  Ti68  1  0.330960  0.183927  0.580767  1
  Ti  Ti69  1  0.661880  0.021930  0.600270  1
  Ti  Ti70  1  0.051485  0.076350  0.593850  1
  Ti  Ti71  1  0.382887  0.912876  0.613207  1
  Ti  Ti72  1  0.720110  0.238217  0.574250  1
  Ti  Ti73  1  0.155759  0.536847  0.659788  1
  Ti  Ti74  1  0.493333  0.859838  0.620352  1
  Ti  Ti75  1  0.824831  0.695994  0.639702  1
  Ti  Ti76  1  0.213685  0.750958  0.633145  1
  Ti  Ti77  1  0.544989  0.592006  0.653394  1
  Ti  Ti78  1  0.876950  0.424873  0.673190  1
  Ti  Ti79  1  0.993333  0.859838  0.620352  1
  Ti  Ti80  1  0.324831  0.695994  0.639702  1
  Ti  Ti81  1  0.655759  0.536847  0.659788  1
  Ti  Ti82  1  0.044989  0.592006  0.653394  1
  Ti  Ti83  1  0.376950  0.424873  0.673190  1
  Ti  Ti84  1  0.713685  0.750958  0.633145  1
  Ti  Ti85  1  0.150973  0.052484  0.717074  1
  Ti  Ti86  1  0.486924  0.373580  0.679333  1
  Ti  Ti87  1  0.818135  0.205187  0.698344  1
  Ti  Ti88  1  0.207706  0.260870  0.692094  1
  Ti  Ti89  1  0.537832  0.109798  0.710569  1
  Ti  Ti90  1  0.868460  0.945008  0.729090  1
  Ti  Ti91  1  0.986924  0.373580  0.679333  1
  Ti  Ti92  1  0.318135  0.205187  0.698344  1
  Ti  Ti93  1  0.650973  0.052484  0.717074  1
  Ti  Ti94  1  0.037832  0.109798  0.710569  1
  Ti  Ti95  1  0.368460  0.945008  0.729090  1
  Ti  Ti96  1  0.707706  0.260870  0.692094  1
  Al  Al97  1  0.971894  0.564519  0.291984  1
  Al  Al98  1  0.303869  0.397051  0.311710  1
  Al  Al99  1  0.641108  0.733040  0.275078  1
  Al  Al100  1  0.972685  0.067240  0.292225  1
  Al  Al101  1  0.303912  0.899841  0.311617  1
  Al  Al102  1  0.641076  0.239740  0.275066  1
  Al  Al103  1  0.250450  0.170529  0.280540  1
  Al  Al104  1  0.584064  0.015565  0.299862  1
  Al  Al105  1  0.915104  0.847483  0.318839  1
  Al  Al106  1  0.192509  0.960333  0.305946  1
  Al  Al107  1  0.532811  0.278206  0.267785  1
  Al  Al108  1  0.863080  0.113315  0.287020  1
  Al  Al109  1  0.141108  0.733040  0.275078  1
  Al  Al110  1  0.471894  0.564519  0.291984  1
  Al  Al111  1  0.803869  0.397051  0.311710  1
  Al  Al112  1  0.141076  0.239740  0.275066  1
  Al  Al113  1  0.472685  0.067240  0.292225  1
  Al  Al114  1  0.803912  0.899841  0.311617  1
  Al  Al115  1  0.084064  0.015565  0.299862  1
  Al  Al116  1  0.415104  0.847483  0.318839  1
  Al  Al117  1  0.750450  0.170529  0.280540  1
  Al  Al118  1  0.032811  0.278206  0.267785  1
  Al  Al119  1  0.363080  0.113315  0.287020  1
  Al  Al120  1  0.692509  0.960333  0.305946  1
  Al  Al121  1  0.966377  0.078635  0.351570  1
  Al  Al122  1  0.297658  0.914661  0.370997  1
  Al  Al123  1  0.635098  0.244090  0.332637  1
  Al  Al124  1  0.966276  0.577433  0.351538  1
  Al  Al125  1  0.297668  0.413326  0.371026  1
  Al  Al126  1  0.635089  0.741542  0.332622  1
  Al  Al127  1  0.245784  0.684405  0.339080  1
  Al  Al128  1  0.576329  0.524140  0.358230  1
  Al  Al129  1  0.907920  0.360633  0.377601  1
  Al  Al130  1  0.187352  0.469653  0.364762  1
  Al  Al131  1  0.523908  0.795864  0.326219  1
  Al  Al132  1  0.855698  0.629423  0.345414  1
  Al  Al133  1  0.135098  0.244090  0.332637  1
  Al  Al134  1  0.466377  0.078635  0.351570  1
  Al  Al135  1  0.797658  0.914661  0.370997  1
  Al  Al136  1  0.135089  0.741542  0.332622  1
  Al  Al137  1  0.466276  0.577433  0.351538  1
  Al  Al138  1  0.797668  0.413326  0.371026  1
  Al  Al139  1  0.076329  0.524140  0.358230  1
  Al  Al140  1  0.407920  0.360633  0.377601  1
  Al  Al141  1  0.745784  0.684405  0.339080  1
  Al  Al142  1  0.023908  0.795864  0.326219  1
  Al  Al143  1  0.355698  0.629423  0.345414  1
  Al  Al144  1  0.687352  0.469653  0.364762  1
  Al  Al145  1  0.959790  0.590588  0.410512  1
  Al  Al146  1  0.291346  0.427805  0.430201  1
  Al  Al147  1  0.628739  0.753779  0.390962  1
  Al  Al148  1  0.959802  0.091361  0.410515  1
  Al  Al149  1  0.291348  0.928797  0.430191  1
  Al  Al150  1  0.628767  0.253542  0.390974  1
  Al  Al151  1  0.239504  0.198977  0.397344  1
  Al  Al152  1  0.570543  0.036947  0.417129  1
  Al  Al153  1  0.901769  0.874132  0.436630  1
  Al  Al154  1  0.180777  0.982782  0.423628  1
  Al  Al155  1  0.518092  0.308250  0.384149  1
  Al  Al156  1  0.849530  0.144575  0.403740  1
  Al  Al157  1  0.128739  0.753779  0.390962  1
  Al  Al158  1  0.459790  0.590588  0.410512  1
  Al  Al159  1  0.791346  0.427805  0.430201  1
  Al  Al160  1  0.128767  0.253542  0.390974  1
  Al  Al161  1  0.459802  0.091361  0.410515  1
  Al  Al162  1  0.791348  0.928797  0.430191  1
  Al  Al163  1  0.070543  0.036947  0.417129  1
  Al  Al164  1  0.401769  0.874132  0.436630  1
  Al  Al165  1  0.739504  0.198977  0.397344  1
  Al  Al166  1  0.018092  0.308250  0.384149  1
  Al  Al167  1  0.349530  0.144575  0.403740  1
  Al  Al168  1  0.680777  0.982782  0.423628  1
  Al  Al169  1  0.953707  0.104098  0.469457  1
  Al  Al170  1  0.284997  0.941698  0.489134  1
  Al  Al171  1  0.622493  0.266481  0.449844  1
  Al  Al172  1  0.953697  0.603693  0.469458  1
  Al  Al173  1  0.284996  0.441349  0.489135  1
  Al  Al174  1  0.622489  0.766163  0.449841  1
  Al  Al175  1  0.233076  0.711901  0.456467  1
  Al  Al176  1  0.564181  0.549694  0.476065  1
  Al  Al177  1  0.895510  0.387306  0.495711  1
  Al  Al178  1  0.174452  0.495809  0.482587  1
  Al  Al179  1  0.511845  0.820548  0.443411  1
  Al  Al180  1  0.843179  0.658067  0.462960  1
  Al  Al181  1  0.122493  0.266481  0.449844  1
  Al  Al182  1  0.453707  0.104098  0.469457  1
  Al  Al183  1  0.784997  0.941698  0.489134  1
  Al  Al184  1  0.122489  0.766163  0.449841  1
  Al  Al185  1  0.453697  0.603693  0.469458  1
  Al  Al186  1  0.784996  0.441349  0.489135  1
  Al  Al187  1  0.064181  0.549694  0.476065  1
  Al  Al188  1  0.395510  0.387306  0.495711  1
  Al  Al189  1  0.733076  0.711901  0.456467  1
  Al  Al190  1  0.011845  0.820548  0.443411  1
  Al  Al191  1  0.343179  0.658067  0.462960  1
  Al  Al192  1  0.674452  0.495809  0.482587  1
  Al  Al193  1  0.947458  0.616793  0.528446  1
  Al  Al194  1  0.278671  0.454410  0.548060  1
  Al  Al195  1  0.616168  0.779193  0.508770  1
  Al  Al196  1  0.947468  0.117198  0.528446  1
  Al  Al197  1  0.278675  0.954728  0.548062  1
  Al  Al198  1  0.616168  0.279542  0.508769  1
  Al  Al199  1  0.226713  0.225082  0.515317  1
  Al  Al200  1  0.557986  0.062824  0.534944  1
  Al  Al201  1  0.889320  0.900343  0.554493  1
  Al  Al202  1  0.168088  0.008990  0.541437  1
  Al  Al203  1  0.505654  0.333585  0.502193  1
  Al  Al204  1  0.836984  0.171197  0.521838  1
  Al  Al205  1  0.116168  0.779193  0.508770  1
  Al  Al206  1  0.447458  0.616793  0.528446  1
  Al  Al207  1  0.778671  0.454410  0.548060  1
  Al  Al208  1  0.116168  0.279542  0.508769  1
  Al  Al209  1  0.447468  0.117198  0.528446  1
  Al  Al210  1  0.778675  0.954728  0.548062  1
  Al  Al211  1  0.057986  0.062824  0.534944  1
  Al  Al212  1  0.389320  0.900343  0.554493  1
  Al  Al213  1  0.726713  0.225082  0.515317  1
  Al  Al214  1  0.005654  0.333585  0.502193  1
  Al  Al215  1  0.336984  0.171197  0.521838  1
  Al  Al216  1  0.668088  0.008990  0.541437  1
  Al  Al217  1  0.941375  0.130303  0.587392  1
  Al  Al218  1  0.272425  0.967112  0.606941  1
  Al  Al219  1  0.609819  0.293086  0.567703  1
  Al  Al220  1  0.941362  0.629530  0.587389  1
  Al  Al221  1  0.272397  0.467349  0.606930  1
  Al  Al222  1  0.609817  0.792094  0.567713  1
  Al  Al223  1  0.220387  0.738109  0.574276  1
  Al  Al224  1  0.551635  0.576315  0.594164  1
  Al  Al225  1  0.883072  0.412641  0.613755  1
  Al  Al226  1  0.161660  0.521914  0.600559  1
  Al  Al227  1  0.499396  0.846758  0.561274  1
  Al  Al228  1  0.830621  0.683943  0.580775  1
  Al  Al229  1  0.109819  0.293086  0.567703  1
  Al  Al230  1  0.441375  0.130303  0.587392  1
  Al  Al231  1  0.772425  0.967112  0.606941  1
  Al  Al232  1  0.109817  0.792094  0.567713  1
  Al  Al233  1  0.441362  0.629530  0.587389  1
  Al  Al234  1  0.772397  0.467349  0.606930  1
  Al  Al235  1  0.051635  0.576315  0.594164  1
  Al  Al236  1  0.383072  0.412641  0.613755  1
  Al  Al237  1  0.720387  0.738109  0.574276  1
  Al  Al238  1  0.999396  0.846758  0.561274  1
  Al  Al239  1  0.330621  0.683943  0.580775  1
  Al  Al240  1  0.661660  0.521914  0.600559  1
  Al  Al241  1  0.934787  0.642256  0.646334  1
  Al  Al242  1  0.266067  0.476801  0.665266  1
  Al  Al243  1  0.603507  0.806230  0.626907  1
  Al  Al244  1  0.934889  0.143458  0.646366  1
  Al  Al245  1  0.266076  0.979349  0.665282  1
  Al  Al246  1  0.603496  0.307565  0.626877  1
  Al  Al247  1  0.213812  0.251237  0.633141  1
  Al  Al248  1  0.545466  0.091468  0.652490  1
  Al  Al249  1  0.877256  0.925027  0.671685  1
  Al  Al250  1  0.155380  0.036486  0.658824  1
  Al  Al251  1  0.493244  0.360258  0.620303  1
  Al  Al252  1  0.824835  0.196751  0.639674  1
  Al  Al253  1  0.103507  0.806230  0.626907  1
  Al  Al254  1  0.434787  0.642256  0.646334  1
  Al  Al255  1  0.766067  0.476801  0.665266  1
  Al  Al256  1  0.103496  0.307565  0.626877  1
  Al  Al257  1  0.434889  0.143458  0.646366  1
  Al  Al258  1  0.766076  0.979349  0.665282  1
  Al  Al259  1  0.045466  0.091468  0.652490  1
  Al  Al260  1  0.377256  0.925027  0.671685  1
  Al  Al261  1  0.713812  0.251237  0.633141  1
  Al  Al262  1  0.993244  0.360258  0.620303  1
  Al  Al263  1  0.324835  0.196751  0.639674  1
  Al  Al264  1  0.655380  0.036486  0.658824  1
  Al  Al265  1  0.929271  0.156372  0.705919  1
  Al  Al266  1  0.260057  0.987851  0.722826  1
  Al  Al267  1  0.597295  0.323840  0.686194  1
  Al  Al268  1  0.928479  0.653651  0.705679  1
  Al  Al269  1  0.260088  0.481151  0.722838  1
  Al  Al270  1  0.597252  0.821050  0.686286  1
  Al  Al271  1  0.208656  0.760558  0.691958  1
  Al  Al272  1  0.538084  0.607576  0.710884  1
  Al  Al273  1  0.868353  0.442685  0.730119  1
  Al  Al274  1  0.150714  0.550362  0.717363  1
  Al  Al275  1  0.486061  0.873408  0.679065  1
  Al  Al276  1  0.817100  0.705326  0.698042  1
  Al  Al277  1  0.097295  0.323840  0.686194  1
  Al  Al278  1  0.429271  0.156372  0.705919  1
  Al  Al279  1  0.760057  0.987851  0.722826  1
  Al  Al280  1  0.097252  0.821050  0.686286  1
  Al  Al281  1  0.428479  0.653651  0.705679  1
  Al  Al282  1  0.760088  0.481151  0.722838  1
  Al  Al283  1  0.038084  0.607576  0.710884  1
  Al  Al284  1  0.368353  0.442685  0.730119  1
  Al  Al285  1  0.708656  0.760558  0.691958  1
  Al  Al286  1  0.986061  0.873408  0.679065  1
  Al  Al287  1  0.317100  0.705326  0.698042  1
  Al  Al288  1  0.650714  0.550362  0.717363  1
