# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.84739448
_cell_length_b   8.93355335
_cell_length_c   49.14402315
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   85.85533329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti96 Al192'
_cell_volume   10442.3584768
_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  0.732424  0.586076  0.344037  1
  Ti  Ti2  1  0.232273  0.086069  0.343881  1
  Ti  Ti3  1  0.243618  0.683972  0.308553  1
  Ti  Ti4  1  0.744248  0.183155  0.308655  1
  Ti  Ti5  1  0.824249  0.666647  0.314338  1
  Ti  Ti6  1  0.324798  0.166122  0.314032  1
  Ti  Ti7  1  0.312918  0.570567  0.350006  1
  Ti  Ti8  1  0.812528  0.069971  0.349848  1
  Ti  Ti9  1  0.499405  0.731332  0.292898  1
  Ti  Ti10  1  0.999188  0.230737  0.292621  1
  Ti  Ti11  1  0.988331  0.633483  0.325748  1
  Ti  Ti12  1  0.487946  0.134099  0.325021  1
  Ti  Ti13  1  0.568651  0.618187  0.331283  1
  Ti  Ti14  1  0.069073  0.118961  0.331336  1
  Ti  Ti15  1  0.079872  0.712865  0.297199  1
  Ti  Ti16  1  0.579149  0.214947  0.297844  1
  Ti  Ti17  1  0.710037  0.397050  0.415439  1
  Ti  Ti18  1  0.210134  0.897050  0.415467  1
  Ti  Ti19  1  0.221474  0.491514  0.379784  1
  Ti  Ti20  1  0.721244  0.991010  0.379428  1
  Ti  Ti21  1  0.802392  0.475904  0.385560  1
  Ti  Ti22  1  0.302426  0.976163  0.385497  1
  Ti  Ti23  1  0.291403  0.380958  0.421398  1
  Ti  Ti24  1  0.791266  0.880944  0.421416  1
  Ti  Ti25  1  0.475791  0.540860  0.360747  1
  Ti  Ti26  1  0.976191  0.040793  0.360903  1
  Ti  Ti27  1  0.965570  0.445071  0.397827  1
  Ti  Ti28  1  0.465704  0.945532  0.397810  1
  Ti  Ti29  1  0.546499  0.429261  0.403532  1
  Ti  Ti30  1  0.046605  0.929132  0.403519  1
  Ti  Ti31  1  0.057925  0.523963  0.367600  1
  Ti  Ti32  1  0.558098  0.024318  0.367232  1
  Ti  Ti33  1  0.688105  0.206164  0.487004  1
  Ti  Ti34  1  0.188094  0.706150  0.487047  1
  Ti  Ti35  1  0.199152  0.301490  0.451217  1
  Ti  Ti36  1  0.699067  0.801661  0.451191  1
  Ti  Ti37  1  0.780120  0.285503  0.457244  1
  Ti  Ti38  1  0.280244  0.785640  0.457256  1
  Ti  Ti39  1  0.269241  0.190149  0.492958  1
  Ti  Ti40  1  0.769206  0.690113  0.492987  1
  Ti  Ti41  1  0.454759  0.349072  0.433182  1
  Ti  Ti42  1  0.954657  0.849214  0.433294  1
  Ti  Ti43  1  0.943628  0.253666  0.469073  1
  Ti  Ti44  1  0.443698  0.753704  0.469018  1
  Ti  Ti45  1  0.524795  0.237832  0.475074  1
  Ti  Ti46  1  0.024723  0.737879  0.475138  1
  Ti  Ti47  1  0.035682  0.333061  0.439245  1
  Ti  Ti48  1  0.535711  0.833143  0.439199  1
  Ti  Ti49  1  0.666170  0.015695  0.558768  1
  Ti  Ti50  1  0.166100  0.515490  0.558740  1
  Ti  Ti51  1  0.177054  0.110838  0.522880  1
  Ti  Ti52  1  0.677095  0.610854  0.522866  1
  Ti  Ti53  1  0.758162  0.095064  0.528959  1
  Ti  Ti54  1  0.258186  0.594958  0.528901  1
  Ti  Ti55  1  0.247099  0.999536  0.564685  1
  Ti  Ti56  1  0.747151  0.499596  0.564794  1
  Ti  Ti57  1  0.432664  0.158588  0.505001  1
  Ti  Ti58  1  0.932564  0.658546  0.505010  1
  Ti  Ti59  1  0.921642  0.063208  0.540759  1
  Ti  Ti60  1  0.421669  0.563050  0.540699  1
  Ti  Ti61  1  0.502793  0.047143  0.546778  1
  Ti  Ti62  1  1.002661  0.547095  0.546771  1
  Ti  Ti63  1  0.013688  0.142609  0.510979  1
  Ti  Ti64  1  0.513783  0.642473  0.510925  1
  Ti  Ti65  1  0.644088  0.824292  0.630544  1
  Ti  Ti66  1  0.143549  0.324823  0.630591  1
  Ti  Ti67  1  0.155211  0.919346  0.594386  1
  Ti  Ti68  1  0.655351  0.419653  0.594519  1
  Ti  Ti69  1  0.736235  0.903458  0.600153  1
  Ti  Ti70  1  0.236150  0.403351  0.600160  1
  Ti  Ti71  1  0.225837  0.807573  0.637031  1
  Ti  Ti72  1  0.725835  0.308114  0.637240  1
  Ti  Ti73  1  0.410515  0.967757  0.576508  1
  Ti  Ti74  1  0.910498  0.467741  0.576634  1
  Ti  Ti75  1  0.899446  0.872729  0.612441  1
  Ti  Ti76  1  0.399424  0.372622  0.612456  1
  Ti  Ti77  1  0.480339  0.857369  0.618167  1
  Ti  Ti78  1  0.980640  0.357454  0.618592  1
  Ti  Ti79  1  0.991745  0.951618  0.582532  1
  Ti  Ti80  1  0.491759  0.451681  0.582526  1
  Ti  Ti81  1  0.621248  0.635405  0.700615  1
  Ti  Ti82  1  0.123629  0.133944  0.700320  1
  Ti  Ti83  1  0.133070  0.729789  0.666602  1
  Ti  Ti84  1  0.632853  0.230387  0.666733  1
  Ti  Ti85  1  0.714204  0.714454  0.672917  1
  Ti  Ti86  1  0.213242  0.215412  0.672284  1
  Ti  Ti87  1  0.202279  0.616743  0.705249  1
  Ti  Ti88  1  0.702762  0.118488  0.705185  1
  Ti  Ti89  1  0.388906  0.777940  0.648036  1
  Ti  Ti90  1  0.889307  0.278929  0.648058  1
  Ti  Ti91  1  0.877043  0.682427  0.683807  1
  Ti  Ti92  1  0.377547  0.182333  0.683770  1
  Ti  Ti93  1  0.457937  0.664844  0.689473  1
  Ti  Ti94  1  0.957844  0.165671  0.689295  1
  Ti  Ti95  1  0.969345  0.762611  0.654020  1
  Ti  Ti96  1  0.469637  0.262683  0.654022  1
  Al  Al97  1  0.403435  0.651616  0.319198  1
  Al  Al98  1  0.903754  0.149726  0.319239  1
  Al  Al99  1  0.916803  0.746392  0.287024  1
  Al  Al100  1  0.395412  0.057117  0.355919  1
  Al  Al101  1  0.412200  0.949897  0.303310  1
  Al  Al102  1  0.912120  0.451010  0.302615  1
  Al  Al103  1  0.900569  0.852720  0.338317  1
  Al  Al104  1  0.400687  0.352828  0.337206  1
  Al  Al105  1  0.829407  0.961720  0.298014  1
  Al  Al106  1  0.327577  0.462621  0.298198  1
  Al  Al107  1  0.320021  0.868429  0.332175  1
  Al  Al108  1  0.820396  0.368242  0.332224  1
  Al  Al109  1  0.736407  0.883847  0.325405  1
  Al  Al110  1  0.237204  0.383230  0.326243  1
  Al  Al111  1  0.249853  0.979055  0.292560  1
  Al  Al112  1  0.750566  0.478176  0.292695  1
  Al  Al113  1  0.662233  0.695089  0.303567  1
  Al  Al114  1  0.162453  0.199237  0.303101  1
  Al  Al115  1  0.151102  0.605937  0.338789  1
  Al  Al116  1  0.651581  0.102366  0.337886  1
  Al  Al117  1  0.644890  0.804167  0.355824  1
  Al  Al118  1  0.167567  0.501229  0.287448  1
  Al  Al119  1  0.155702  0.903125  0.318860  1
  Al  Al120  1  0.656012  0.402469  0.319228  1
  Al  Al121  1  0.576373  0.917266  0.313891  1
  Al  Al122  1  0.075165  0.416990  0.314105  1
  Al  Al123  1  0.063635  0.822646  0.350129  1
  Al  Al124  1  0.563356  0.322886  0.350365  1
  Al  Al125  1  0.481462  0.839436  0.344733  1
  Al  Al126  1  0.981169  0.338827  0.344666  1
  Al  Al127  1  0.993176  0.932145  0.307655  1
  Al  Al128  1  0.492360  0.432585  0.307671  1
  Al  Al129  1  0.384242  0.459726  0.391337  1
  Al  Al130  1  0.884096  0.960656  0.391488  1
  Al  Al131  1  0.895278  0.556458  0.355924  1
  Al  Al132  1  0.372888  0.865119  0.427360  1
  Al  Al133  1  0.389411  0.758213  0.373571  1
  Al  Al134  1  0.889276  0.257358  0.373599  1
  Al  Al135  1  0.878407  0.662938  0.409510  1
  Al  Al136  1  0.378478  0.162949  0.409463  1
  Al  Al137  1  0.808157  0.773270  0.367780  1
  Al  Al138  1  0.308369  0.273154  0.367707  1
  Al  Al139  1  0.297318  0.678717  0.403600  1
  Al  Al140  1  0.797039  0.178305  0.403522  1
  Al  Al141  1  0.715226  0.694309  0.397534  1
  Al  Al142  1  0.215294  0.194272  0.397497  1
  Al  Al143  1  0.226081  0.790184  0.361884  1
  Al  Al144  1  0.726025  0.290072  0.361896  1
  Al  Al145  1  0.639248  0.507875  0.373485  1
  Al  Al146  1  0.139373  0.007870  0.373496  1
  Al  Al147  1  0.128403  0.412435  0.409433  1
  Al  Al148  1  0.628302  0.912644  0.409291  1
  Al  Al149  1  0.622866  0.615304  0.427258  1
  Al  Al150  1  0.145096  0.305508  0.355755  1
  Al  Al151  1  0.133946  0.710340  0.391781  1
  Al  Al152  1  0.634000  0.210262  0.391491  1
  Al  Al153  1  0.552352  0.725880  0.385274  1
  Al  Al154  1  0.052542  0.225787  0.385360  1
  Al  Al155  1  0.041771  0.631025  0.421425  1
  Al  Al156  1  0.541929  0.131024  0.421261  1
  Al  Al157  1  0.459597  0.646924  0.415067  1
  Al  Al158  1  0.959641  0.146763  0.415148  1
  Al  Al159  1  0.970949  0.742695  0.379459  1
  Al  Al160  1  0.470940  0.242627  0.379191  1
  Al  Al161  1  0.362067  0.269794  0.463174  1
  Al  Al162  1  0.861951  0.769785  0.463197  1
  Al  Al163  1  0.872802  0.364793  0.427393  1
  Al  Al164  1  0.350964  0.674310  0.498968  1
  Al  Al165  1  0.367545  0.567342  0.445206  1
  Al  Al166  1  0.867416  0.067378  0.445256  1
  Al  Al167  1  0.856406  0.471885  0.481101  1
  Al  Al168  1  0.356501  0.971997  0.481084  1
  Al  Al169  1  0.786175  0.583086  0.439321  1
  Al  Al170  1  0.286265  0.083140  0.439294  1
  Al  Al171  1  0.275203  0.487848  0.475161  1
  Al  Al172  1  0.775127  0.987816  0.475183  1
  Al  Al173  1  0.693096  0.504059  0.469109  1
  Al  Al174  1  0.193128  0.003977  0.469130  1
  Al  Al175  1  0.204245  0.599264  0.433354  1
  Al  Al176  1  0.704143  0.099163  0.433195  1
  Al  Al177  1  0.617389  0.317492  0.445220  1
  Al  Al178  1  0.117377  0.817652  0.445295  1
  Al  Al179  1  0.106384  0.222080  0.481074  1
  Al  Al180  1  0.606407  0.722138  0.481051  1
  Al  Al181  1  0.600949  0.424317  0.498973  1
  Al  Al182  1  0.122915  0.115205  0.427299  1
  Al  Al183  1  0.111895  0.519599  0.463168  1
  Al  Al184  1  0.611905  0.019670  0.463116  1
  Al  Al185  1  0.530673  0.535543  0.457222  1
  Al  Al186  1  0.030650  0.035526  0.457257  1
  Al  Al187  1  0.019623  0.440063  0.493046  1
  Al  Al188  1  0.519697  0.940068  0.493025  1
  Al  Al189  1  0.437754  0.456172  0.486947  1
  Al  Al190  1  0.937668  0.956239  0.487017  1
  Al  Al191  1  0.948642  0.551749  0.451331  1
  Al  Al192  1  0.448724  0.051843  0.451309  1
  Al  Al193  1  0.339834  0.078955  0.534765  1
  Al  Al194  1  0.839823  0.578863  0.534822  1
  Al  Al195  1  0.850875  0.174389  0.499010  1
  Al  Al196  1  0.328979  0.483618  0.570583  1
  Al  Al197  1  0.345406  0.376716  0.516869  1
  Al  Al198  1  0.845362  0.876796  0.516903  1
  Al  Al199  1  0.834344  0.281374  0.552807  1
  Al  Al200  1  0.334367  0.781312  0.552685  1
  Al  Al201  1  0.764114  0.392481  0.511016  1
  Al  Al202  1  0.264133  0.892509  0.510977  1
  Al  Al203  1  0.253137  0.296909  0.546649  1
  Al  Al204  1  0.753167  0.796902  0.546665  1
  Al  Al205  1  0.671204  0.313252  0.540761  1
  Al  Al206  1  0.171144  0.813077  0.540715  1
  Al  Al207  1  0.182170  0.408579  0.504938  1
  Al  Al208  1  0.682179  0.908682  0.504945  1
  Al  Al209  1  0.595473  0.126638  0.516911  1
  Al  Al210  1  0.095404  0.626541  0.516920  1
  Al  Al211  1  0.084393  0.031244  0.552726  1
  Al  Al212  1  0.584508  0.531013  0.552716  1
  Al  Al213  1  0.579002  0.233545  0.570722  1
  Al  Al214  1  0.100886  0.924382  0.499005  1
  Al  Al215  1  0.089891  0.329049  0.534839  1
  Al  Al216  1  0.589976  0.829075  0.534832  1
  Al  Al217  1  0.508769  0.344668  0.528850  1
  Al  Al218  1  0.008678  0.844695  0.528871  1
  Al  Al219  1  0.997617  0.249572  0.564788  1
  Al  Al220  1  0.497672  0.749392  0.564623  1
  Al  Al221  1  0.415646  0.265598  0.558665  1
  Al  Al222  1  0.915592  0.765574  0.558676  1
  Al  Al223  1  0.926617  0.360883  0.522839  1
  Al  Al224  1  0.426728  0.860847  0.522772  1
  Al  Al225  1  0.317698  0.888105  0.606429  1
  Al  Al226  1  0.817638  0.388908  0.606691  1
  Al  Al227  1  0.829003  0.983865  0.570618  1
  Al  Al228  1  0.306492  0.292029  0.642105  1
  Al  Al229  1  0.323372  0.185741  0.588469  1
  Al  Al230  1  0.823418  0.685785  0.588512  1
  Al  Al231  1  0.812546  0.091222  0.624397  1
  Al  Al232  1  0.312441  0.590603  0.624375  1
  Al  Al233  1  0.742228  0.201966  0.582923  1
  Al  Al234  1  0.242200  0.701736  0.582802  1
  Al  Al235  1  0.230757  0.106069  0.618548  1
  Al  Al236  1  0.731010  0.606036  0.618759  1
  Al  Al237  1  0.649417  0.122935  0.612710  1
  Al  Al238  1  0.149333  0.622762  0.612606  1
  Al  Al239  1  0.159906  0.217660  0.576650  1
  Al  Al240  1  0.660055  0.717694  0.576623  1
  Al  Al241  1  0.573583  0.936204  0.588634  1
  Al  Al242  1  0.073383  0.436098  0.588602  1
  Al  Al243  1  0.062472  0.840734  0.624487  1
  Al  Al244  1  0.562581  0.340938  0.624494  1
  Al  Al245  1  0.556853  0.043220  0.642245  1
  Al  Al246  1  0.078885  0.733342  0.570677  1
  Al  Al247  1  0.067801  0.138338  0.606456  1
  Al  Al248  1  0.567931  0.638435  0.606238  1
  Al  Al249  1  0.486616  0.154467  0.600456  1
  Al  Al250  1  0.986546  0.654328  0.600474  1
  Al  Al251  1  0.975898  0.058528  0.636093  1
  Al  Al252  1  0.475676  0.558633  0.636102  1
  Al  Al253  1  0.393543  0.075510  0.630172  1
  Al  Al254  1  0.893623  0.575493  0.630293  1
  Al  Al255  1  0.904750  0.170362  0.594468  1
  Al  Al256  1  0.404576  0.670027  0.594366  1
  Al  Al257  1  0.298059  0.698528  0.678838  1
  Al  Al258  1  0.798413  0.197446  0.678660  1
  Al  Al259  1  0.806489  0.791888  0.641998  1
  Al  Al260  1  0.284917  0.102230  0.710964  1
  Al  Al261  1  0.301317  0.996082  0.659708  1
  Al  Al262  1  0.801071  0.495808  0.660665  1
  Al  Al263  1  0.789756  0.899113  0.694653  1
  Al  Al264  1  0.289616  0.397537  0.695387  1
  Al  Al265  1  0.720527  0.009690  0.653250  1
  Al  Al266  1  0.220504  0.509455  0.653300  1
  Al  Al267  1  0.209485  0.915113  0.690279  1
  Al  Al268  1  0.708721  0.417241  0.690299  1
  Al  Al269  1  0.626649  0.931741  0.683859  1
  Al  Al270  1  0.125450  0.431271  0.684126  1
  Al  Al271  1  0.138344  0.025517  0.647605  1
  Al  Al272  1  0.638354  0.526355  0.647866  1
  Al  Al273  1  0.550440  0.743048  0.659142  1
  Al  Al274  1  0.050595  0.245992  0.660191  1
  Al  Al275  1  0.039640  0.653702  0.694457  1
  Al  Al276  1  0.539331  0.149491  0.694840  1
  Al  Al277  1  0.534085  0.847779  0.710524  1
  Al  Al278  1  0.056815  0.544465  0.642148  1
  Al  Al279  1  0.046158  0.946508  0.678827  1
  Al  Al280  1  0.545810  0.445424  0.679055  1
  Al  Al281  1  0.464431  0.965239  0.671777  1
  Al  Al282  1  0.965567  0.465168  0.672520  1
  Al  Al283  1  0.951534  0.870796  0.705236  1
  Al  Al284  1  0.451709  0.369525  0.705458  1
  Al  Al285  1  0.373248  0.886836  0.700062  1
  Al  Al286  1  0.873264  0.386430  0.699668  1
  Al  Al287  1  0.881724  0.980710  0.665704  1
  Al  Al288  1  0.381552  0.480099  0.665846  1
