# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87445388
_cell_length_b   23.87639637
_cell_length_c   49.42996312
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   85.75430065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti96 Al192'
_cell_volume   10444.9712737
_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  0.155984  0.742978  0.308760  1
  Ti  Ti2  1  0.557601  0.731653  0.344048  1
  Ti  Ti3  1  0.410183  0.493769  0.307906  1
  Ti  Ti4  1  0.807970  0.481305  0.343468  1
  Ti  Ti5  1  0.197759  0.576700  0.297139  1
  Ti  Ti6  1  0.592912  0.568401  0.331200  1
  Ti  Ti7  1  0.040890  0.812103  0.349775  1
  Ti  Ti8  1  0.640305  0.823708  0.314395  1
  Ti  Ti9  1  0.353392  0.237357  0.325666  1
  Ti  Ti10  1  0.954191  0.248917  0.292671  1
  Ti  Ti11  1  0.215054  0.999202  0.292329  1
  Ti  Ti12  1  0.609436  0.986498  0.324736  1
  Ti  Ti13  1  0.391150  0.072482  0.313647  1
  Ti  Ti14  1  0.791611  0.061855  0.349311  1
  Ti  Ti15  1  0.435214  0.329010  0.297172  1
  Ti  Ti16  1  0.839482  0.317865  0.331526  1
  Ti  Ti17  1  0.960039  0.719936  0.379109  1
  Ti  Ti18  1  0.362037  0.708842  0.415324  1
  Ti  Ti19  1  0.209506  0.470487  0.379630  1
  Ti  Ti20  1  0.611737  0.459096  0.415373  1
  Ti  Ti21  1  0.992839  0.556895  0.366977  1
  Ti  Ti22  1  0.395194  0.545685  0.403646  1
  Ti  Ti23  1  0.845734  0.790180  0.421285  1
  Ti  Ti24  1  0.443522  0.801403  0.385468  1
  Ti  Ti25  1  0.161568  0.214233  0.397642  1
  Ti  Ti26  1  0.758858  0.225254  0.361050  1
  Ti  Ti27  1  0.010777  0.975603  0.360659  1
  Ti  Ti28  1  0.411811  0.964334  0.397862  1
  Ti  Ti29  1  0.193748  0.051197  0.385259  1
  Ti  Ti30  1  0.595800  0.039835  0.421204  1
  Ti  Ti31  1  0.242227  0.307179  0.367498  1
  Ti  Ti32  1  0.644525  0.295668  0.403411  1
  Ti  Ti33  1  0.763669  0.697833  0.451100  1
  Ti  Ti34  1  0.164652  0.686742  0.486899  1
  Ti  Ti35  1  0.012927  0.447990  0.451065  1
  Ti  Ti36  1  0.414495  0.436702  0.486897  1
  Ti  Ti37  1  0.795972  0.534590  0.439115  1
  Ti  Ti38  1  0.197459  0.523411  0.474904  1
  Ti  Ti39  1  0.648137  0.767923  0.492922  1
  Ti  Ti40  1  0.246631  0.778898  0.457145  1
  Ti  Ti41  1  0.963830  0.192157  0.468868  1
  Ti  Ti42  1  0.562406  0.203299  0.433046  1
  Ti  Ti43  1  0.812343  0.953387  0.433153  1
  Ti  Ti44  1  0.213707  0.942374  0.468914  1
  Ti  Ti45  1  0.996687  0.028797  0.456938  1
  Ti  Ti46  1  0.398154  0.017851  0.492783  1
  Ti  Ti47  1  0.045741  0.284483  0.439129  1
  Ti  Ti48  1  0.447358  0.273389  0.474946  1
  Ti  Ti49  1  0.566326  0.675559  0.522758  1
  Ti  Ti50  1  0.967942  0.664464  0.558576  1
  Ti  Ti51  1  0.816224  0.425537  0.522801  1
  Ti  Ti52  1  0.217712  0.414357  0.558590  1
  Ti  Ti53  1  0.599189  0.512246  0.510808  1
  Ti  Ti54  1  1.000757  0.500957  0.546640  1
  Ti  Ti55  1  0.451277  0.745648  0.564658  1
  Ti  Ti56  1  0.049854  0.756790  0.528837  1
  Ti  Ti57  1  0.767052  0.170049  0.540560  1
  Ti  Ti58  1  0.365546  0.181024  0.504783  1
  Ti  Ti59  1  0.615530  0.931097  0.504922  1
  Ti  Ti60  1  0.016997  0.920151  0.540767  1
  Ti  Ti61  1  0.799976  0.006573  0.528791  1
  Ti  Ti62  1  0.201341  0.995560  0.564552  1
  Ti  Ti63  1  0.849031  0.262206  0.510806  1
  Ti  Ti64  1  0.250015  0.251115  0.546604  1
  Ti  Ti65  1  0.369159  0.653280  0.594293  1
  Ti  Ti66  1  0.771457  0.641769  0.630207  1
  Ti  Ti67  1  0.618490  0.403262  0.594059  1
  Ti  Ti68  1  0.020844  0.392052  0.630727  1
  Ti  Ti69  1  0.401947  0.489852  0.582331  1
  Ti  Ti70  1  0.804178  0.478460  0.618074  1
  Ti  Ti71  1  0.254826  0.723693  0.636655  1
  Ti  Ti72  1  0.852116  0.734714  0.600063  1
  Ti  Ti73  1  0.570161  0.147544  0.612236  1
  Ti  Ti74  1  0.167950  0.158767  0.576419  1
  Ti  Ti75  1  0.417883  0.909113  0.576500  1
  Ti  Ti76  1  0.819936  0.897750  0.612446  1
  Ti  Ti77  1  0.601873  0.984613  0.599843  1
  Ti  Ti78  1  0.002907  0.973344  0.637045  1
  Ti  Ti79  1  0.651646  0.240105  0.582380  1
  Ti  Ti80  1  0.053645  0.229012  0.618596  1
  Ti  Ti81  1  0.174202  0.631082  0.666179  1
  Ti  Ti82  1  0.578470  0.619937  0.700532  1
  Ti  Ti83  1  0.420772  0.380546  0.666505  1
  Ti  Ti84  1  0.815924  0.372247  0.700566  1
  Ti  Ti85  1  0.205713  0.467643  0.654237  1
  Ti  Ti86  1  0.603501  0.455178  0.689799  1
  Ti  Ti87  1  0.059493  0.700031  0.705034  1
  Ti  Ti88  1  0.660292  0.711590  0.672038  1
  Ti  Ti89  1  0.373379  0.125240  0.683310  1
  Ti  Ti90  1  0.972793  0.136845  0.647930  1
  Ti  Ti91  1  0.222072  0.887092  0.648393  1
  Ti  Ti92  1  0.622534  0.876465  0.684058  1
  Ti  Ti93  1  0.404247  0.962449  0.672969  1
  Ti  Ti94  1  0.798630  0.949745  0.705376  1
  Ti  Ti95  1  0.456082  0.217294  0.653656  1
  Ti  Ti96  1  0.857700  0.205969  0.688945  1
  Al  Al97  1  0.107398  0.485679  0.326054  1
  Al  Al98  1  0.706569  0.497687  0.291858  1
  Al  Al99  1  0.074076  0.649630  0.337224  1
  Al  Al100  1  0.670123  0.661841  0.303678  1
  Al  Al101  1  0.376087  0.654928  0.319237  1
  Al  Al102  1  0.775757  0.643655  0.355533  1
  Al  Al103  1  0.294915  0.562941  0.350337  1
  Al  Al104  1  0.893492  0.573249  0.313440  1
  Al  Al105  1  0.451979  0.749515  0.292869  1
  Al  Al106  1  0.856366  0.735355  0.325457  1
  Al  Al107  1  0.327480  0.400408  0.338550  1
  Al  Al108  1  0.921783  0.410176  0.303042  1
  Al  Al109  1  0.225333  0.417844  0.287253  1
  Al  Al110  1  0.624750  0.405022  0.318903  1
  Al  Al111  1  0.339810  0.819497  0.332221  1
  Al  Al112  1  0.936667  0.828245  0.298300  1
  Al  Al113  1  0.312734  0.979921  0.344644  1
  Al  Al114  1  0.910267  0.993136  0.307865  1
  Al  Al115  1  0.467483  0.166381  0.286951  1
  Al  Al116  1  0.871101  0.154307  0.319486  1
  Al  Al117  1  0.172481  0.160328  0.302464  1
  Al  Al118  1  0.572720  0.149257  0.338180  1
  Al  Al119  1  0.090230  0.069820  0.331955  1
  Al  Al120  1  0.686315  0.080085  0.297467  1
  Al  Al121  1  0.058548  0.229938  0.344671  1
  Al  Al122  1  0.653777  0.242067  0.307761  1
  Al  Al123  1  0.124874  0.903805  0.319198  1
  Al  Al124  1  0.527801  0.894091  0.355956  1
  Al  Al125  1  0.425470  0.910899  0.303201  1
  Al  Al126  1  0.825826  0.900470  0.337158  1
  Al  Al127  1  0.138675  0.325083  0.314218  1
  Al  Al128  1  0.541528  0.312815  0.350079  1
  Al  Al129  1  0.910436  0.464432  0.397259  1
  Al  Al130  1  0.510216  0.475620  0.361639  1
  Al  Al131  1  0.878309  0.627536  0.409165  1
  Al  Al132  1  0.477252  0.638623  0.373487  1
  Al  Al133  1  0.177286  0.632446  0.391255  1
  Al  Al134  1  0.579483  0.621518  0.427214  1
  Al  Al135  1  0.094693  0.540848  0.421137  1
  Al  Al136  1  0.693794  0.551756  0.385241  1
  Al  Al137  1  0.259751  0.724715  0.361787  1
  Al  Al138  1  0.661439  0.713965  0.397418  1
  Al  Al139  1  0.127508  0.377115  0.409309  1
  Al  Al140  1  0.725821  0.388357  0.373374  1
  Al  Al141  1  0.024612  0.394414  0.355812  1
  Al  Al142  1  0.426973  0.383393  0.391636  1
  Al  Al143  1  0.144256  0.796152  0.403405  1
  Al  Al144  1  0.742932  0.807535  0.367778  1
  Al  Al145  1  0.111212  0.958553  0.414991  1
  Al  Al146  1  0.710796  0.969569  0.379159  1
  Al  Al147  1  0.276682  0.144061  0.355631  1
  Al  Al148  1  0.677402  0.132908  0.391271  1
  Al  Al149  1  0.975636  0.137934  0.373505  1
  Al  Al150  1  0.378813  0.126661  0.409170  1
  Al  Al151  1  0.894834  0.045533  0.402997  1
  Al  Al152  1  0.493834  0.056396  0.367360  1
  Al  Al153  1  0.861542  0.208271  0.415026  1
  Al  Al154  1  0.459824  0.219711  0.379292  1
  Al  Al155  1  0.927269  0.883025  0.391177  1
  Al  Al156  1  0.328581  0.871287  0.427282  1
  Al  Al157  1  0.226086  0.888821  0.373538  1
  Al  Al158  1  0.628446  0.877496  0.409478  1
  Al  Al159  1  0.942878  0.301615  0.385377  1
  Al  Al160  1  0.344987  0.290835  0.421285  1
  Al  Al161  1  0.714038  0.441822  0.469045  1
  Al  Al162  1  0.312298  0.452911  0.433227  1
  Al  Al163  1  0.681329  0.605367  0.480994  1
  Al  Al164  1  0.279460  0.616565  0.445194  1
  Al  Al165  1  0.980479  0.610300  0.462993  1
  Al  Al166  1  0.381915  0.599165  0.498836  1
  Al  Al167  1  0.898320  0.518279  0.492903  1
  Al  Al168  1  0.497027  0.529497  0.457204  1
  Al  Al169  1  0.062634  0.702725  0.433007  1
  Al  Al170  1  0.464317  0.691623  0.469002  1
  Al  Al171  1  0.931043  0.354779  0.480911  1
  Al  Al172  1  0.529759  0.365916  0.445147  1
  Al  Al173  1  0.828780  0.372143  0.427197  1
  Al  Al174  1  0.229925  0.360943  0.463056  1
  Al  Al175  1  0.947401  0.774100  0.475095  1
  Al  Al176  1  0.545986  0.785150  0.439242  1
  Al  Al177  1  0.914748  0.936244  0.486941  1
  Al  Al178  1  0.513666  0.947228  0.451275  1
  Al  Al179  1  0.078533  0.121756  0.427156  1
  Al  Al180  1  0.480619  0.110835  0.462980  1
  Al  Al181  1  0.779841  0.115722  0.444939  1
  Al  Al182  1  0.180971  0.104656  0.480852  1
  Al  Al183  1  0.697700  0.023774  0.475006  1
  Al  Al184  1  0.295850  0.035150  0.439118  1
  Al  Al185  1  0.664845  0.186017  0.486776  1
  Al  Al186  1  0.263504  0.197041  0.451100  1
  Al  Al187  1  0.730658  0.860331  0.463079  1
  Al  Al188  1  0.131879  0.849300  0.498892  1
  Al  Al189  1  0.029616  0.866577  0.445128  1
  Al  Al190  1  0.430781  0.855418  0.481030  1
  Al  Al191  1  0.746518  0.279528  0.457116  1
  Al  Al192  1  0.147974  0.268373  0.492890  1
  Al  Al193  1  0.516657  0.419450  0.540501  1
  Al  Al194  1  0.115363  0.430668  0.504801  1
  Al  Al195  1  0.483925  0.583031  0.552557  1
  Al  Al196  1  0.082640  0.594168  0.516794  1
  Al  Al197  1  0.783758  0.588004  0.534649  1
  Al  Al198  1  0.184903  0.576804  0.570507  1
  Al  Al199  1  0.701385  0.496037  0.564478  1
  Al  Al200  1  0.299646  0.507125  0.528660  1
  Al  Al201  1  0.865710  0.680574  0.504814  1
  Al  Al202  1  0.267166  0.669419  0.540589  1
  Al  Al203  1  0.734224  0.332382  0.552510  1
  Al  Al204  1  0.332354  0.343580  0.516711  1
  Al  Al205  1  0.631768  0.349782  0.498868  1
  Al  Al206  1  0.033205  0.338648  0.534711  1
  Al  Al207  1  0.750179  0.751906  0.546604  1
  Al  Al208  1  0.348838  0.762931  0.510929  1
  Al  Al209  1  0.717833  0.913797  0.558587  1
  Al  Al210  1  0.315984  0.925173  0.522698  1
  Al  Al211  1  0.881805  0.099648  0.498812  1
  Al  Al212  1  0.283026  0.088616  0.534626  1
  Al  Al213  1  0.582902  0.093529  0.516675  1
  Al  Al214  1  0.984068  0.082371  0.552577  1
  Al  Al215  1  0.500018  1.001719  0.546429  1
  Al  Al216  1  0.098936  0.012703  0.510764  1
  Al  Al217  1  0.467697  0.163797  0.558463  1
  Al  Al218  1  0.066283  0.174847  0.522609  1
  Al  Al219  1  0.533064  0.838112  0.534724  1
  Al  Al220  1  0.935151  0.827192  0.570549  1
  Al  Al221  1  0.832712  0.844292  0.516853  1
  Al  Al222  1  0.233843  0.833225  0.552766  1
  Al  Al223  1  0.549366  0.257324  0.528702  1
  Al  Al224  1  0.951050  0.246222  0.564697  1
  Al  Al225  1  0.319889  0.397191  0.612463  1
  Al  Al226  1  0.918991  0.408099  0.576567  1
  Al  Al227  1  0.287863  0.560590  0.624331  1
  Al  Al228  1  0.886175  0.571833  0.588395  1
  Al  Al229  1  0.586710  0.565555  0.606068  1
  Al  Al230  1  0.989072  0.554534  0.641892  1
  Al  Al231  1  0.503468  0.473327  0.636065  1
  Al  Al232  1  0.103247  0.484515  0.600445  1
  Al  Al233  1  0.668697  0.658112  0.576419  1
  Al  Al234  1  0.070805  0.647333  0.612328  1
  Al  Al235  1  0.536432  0.310324  0.624218  1
  Al  Al236  1  0.135374  0.321411  0.588540  1
  Al  Al237  1  0.434201  0.327430  0.570490  1
  Al  Al238  1  0.836397  0.316501  0.606449  1
  Al  Al239  1  0.553860  0.729236  0.618412  1
  Al  Al240  1  0.152142  0.740677  0.582678  1
  Al  Al241  1  0.519849  0.892551  0.630345  1
  Al  Al242  1  0.118849  0.903415  0.594707  1
  Al  Al243  1  0.685103  0.077660  0.570423  1
  Al  Al244  1  0.086414  0.065922  0.606527  1
  Al  Al245  1  0.385238  0.071451  0.588226  1
  Al  Al246  1  0.787598  0.060126  0.624167  1
  Al  Al247  1  0.302888  0.979378  0.618545  1
  Al  Al248  1  0.902471  0.990394  0.582714  1
  Al  Al249  1  0.270752  0.141412  0.629927  1
  Al  Al250  1  0.869427  0.152795  0.594299  1
  Al  Al251  1  0.336282  0.816039  0.606433  1
  Al  Al252  1  0.737002  0.804886  0.642074  1
  Al  Al253  1  0.634870  0.822287  0.588534  1
  Al  Al254  1  0.038048  0.811013  0.624199  1
  Al  Al255  1  0.352245  0.234982  0.600287  1
  Al  Al256  1  0.753933  0.224233  0.635917  1
  Al  Al257  1  0.120191  0.375698  0.684264  1
  Al  Al258  1  0.718769  0.386006  0.647368  1
  Al  Al259  1  0.091900  0.538772  0.694663  1
  Al  Al260  1  0.686203  0.548539  0.659154  1
  Al  Al261  1  0.388933  0.543925  0.678801  1
  Al  Al262  1  0.788350  0.531103  0.710452  1
  Al  Al263  1  0.307114  0.451260  0.705846  1
  Al  Al264  1  0.906285  0.463269  0.671651  1
  Al  Al265  1  0.472156  0.636132  0.647625  1
  Al  Al266  1  0.875009  0.623864  0.683487  1
  Al  Al267  1  0.343561  0.287106  0.694027  1
  Al  Al268  1  0.939608  0.299318  0.660480  1
  Al  Al269  1  0.237926  0.305293  0.642172  1
  Al  Al270  1  0.637597  0.294019  0.678467  1
  Al  Al271  1  0.359906  0.706880  0.689943  1
  Al  Al272  1  0.955135  0.719009  0.653033  1
  Al  Al273  1  0.327368  0.868862  0.700238  1
  Al  Al274  1  0.923454  0.879127  0.665749  1
  Al  Al275  1  0.485883  0.054857  0.641749  1
  Al  Al276  1  0.888809  0.045142  0.678507  1
  Al  Al277  1  0.187857  0.048477  0.660546  1
  Al  Al278  1  0.588213  0.038049  0.694504  1
  Al  Al279  1  0.103417  0.955811  0.689839  1
  Al  Al280  1  0.700949  0.969026  0.653061  1
  Al  Al281  1  0.077017  0.120702  0.699405  1
  Al  Al282  1  0.673874  0.129451  0.665484  1
  Al  Al283  1  0.142583  0.794641  0.678218  1
  Al  Al284  1  0.546201  0.782566  0.710753  1
  Al  Al285  1  0.440963  0.799690  0.659524  1
  Al  Al286  1  0.841203  0.788619  0.695240  1
  Al  Al287  1  0.157318  0.213592  0.672248  1
  Al  Al288  1  0.561705  0.199433  0.704835  1
