# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.15190936
_cell_length_b   17.82275292
_cell_length_c   48.62953550
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   75.89674289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti84 Al252'
_cell_volume   11895.923768
_cell_formula_units_Z   84
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  0.153751  0.387807  0.321737  1
  Ti  Ti2  1  0.532993  0.410541  0.301677  1
  Ti  Ti3  1  0.776128  0.362663  0.342945  1
  Ti  Ti4  1  0.153751  0.887807  0.321737  1
  Ti  Ti5  1  0.532993  0.910541  0.301677  1
  Ti  Ti6  1  0.776128  0.862663  0.342945  1
  Ti  Ti7  1  0.031106  0.161226  0.301600  1
  Ti  Ti8  1  0.410169  0.179464  0.282140  1
  Ti  Ti9  1  0.654337  0.136506  0.321168  1
  Ti  Ti10  1  0.031106  0.661226  0.301600  1
  Ti  Ti11  1  0.410169  0.679464  0.282140  1
  Ti  Ti12  1  0.654337  0.636506  0.321168  1
  Ti  Ti13  1  0.020795  0.316653  0.384493  1
  Ti  Ti14  1  0.399044  0.338945  0.362976  1
  Ti  Ti15  1  0.644128  0.291492  0.405474  1
  Ti  Ti16  1  0.020795  0.816653  0.384493  1
  Ti  Ti17  1  0.399044  0.838945  0.362976  1
  Ti  Ti18  1  0.644128  0.791492  0.405474  1
  Ti  Ti19  1  0.898931  0.088750  0.362630  1
  Ti  Ti20  1  0.276393  0.112902  0.342209  1
  Ti  Ti21  1  0.521603  0.065610  0.385213  1
  Ti  Ti22  1  0.898931  0.588750  0.362630  1
  Ti  Ti23  1  0.276393  0.612902  0.342209  1
  Ti  Ti24  1  0.521603  0.565610  0.385213  1
  Ti  Ti25  1  0.888818  0.244228  0.447109  1
  Ti  Ti26  1  0.266163  0.268276  0.426251  1
  Ti  Ti27  1  0.511097  0.220748  0.468019  1
  Ti  Ti28  1  0.888818  0.744228  0.447109  1
  Ti  Ti29  1  0.266163  0.768276  0.426251  1
  Ti  Ti30  1  0.511097  0.720748  0.468019  1
  Ti  Ti31  1  0.766223  0.018317  0.426215  1
  Ti  Ti32  1  0.144094  0.041744  0.405411  1
  Ti  Ti33  1  0.388594  0.994468  0.447095  1
  Ti  Ti34  1  0.766223  0.518317  0.426215  1
  Ti  Ti35  1  0.144094  0.541744  0.405411  1
  Ti  Ti36  1  0.388594  0.494468  0.447095  1
  Ti  Ti37  1  0.756066  0.173164  0.509710  1
  Ti  Ti38  1  0.133497  0.196936  0.488906  1
  Ti  Ti39  1  0.378614  0.149144  0.530856  1
  Ti  Ti40  1  0.756066  0.673164  0.509710  1
  Ti  Ti41  1  0.133497  0.696936  0.488906  1
  Ti  Ti42  1  0.378614  0.649144  0.530856  1
  Ti  Ti43  1  0.633602  0.946785  0.489056  1
  Ti  Ti44  1  0.011054  0.970805  0.467911  1
  Ti  Ti45  1  0.256171  0.923013  0.509861  1
  Ti  Ti46  1  0.633602  0.446785  0.489056  1
  Ti  Ti47  1  0.011054  0.470805  0.467911  1
  Ti  Ti48  1  0.256171  0.423013  0.509861  1
  Ti  Ti49  1  0.623445  0.101632  0.572552  1
  Ti  Ti50  1  0.001074  0.125481  0.551672  1
  Ti  Ti51  1  0.245573  0.078205  0.593356  1
  Ti  Ti52  1  0.623445  0.601632  0.572552  1
  Ti  Ti53  1  0.001074  0.625481  0.551672  1
  Ti  Ti54  1  0.245573  0.578205  0.593356  1
  Ti  Ti55  1  0.500849  0.875721  0.551658  1
  Ti  Ti56  1  0.878570  0.899202  0.530748  1
  Ti  Ti57  1  0.123505  0.851673  0.572516  1
  Ti  Ti58  1  0.500849  0.375721  0.551658  1
  Ti  Ti59  1  0.878570  0.399202  0.530748  1
  Ti  Ti60  1  0.123505  0.351673  0.572516  1
  Ti  Ti61  1  0.490736  0.031199  0.636137  1
  Ti  Ti62  1  0.868065  0.054339  0.613554  1
  Ti  Ti63  1  0.113275  0.007047  0.656558  1
  Ti  Ti64  1  0.490736  0.531199  0.636137  1
  Ti  Ti65  1  0.868065  0.554339  0.613554  1
  Ti  Ti66  1  0.113275  0.507047  0.656558  1
  Ti  Ti67  1  0.368873  0.803297  0.614273  1
  Ti  Ti68  1  0.745540  0.828457  0.593293  1
  Ti  Ti69  1  0.990624  0.781004  0.635790  1
  Ti  Ti70  1  0.368873  0.303297  0.614273  1
  Ti  Ti71  1  0.745540  0.328457  0.593293  1
  Ti  Ti72  1  0.990624  0.281004  0.635790  1
  Ti  Ti73  1  0.358562  0.958723  0.697167  1
  Ti  Ti74  1  0.735331  0.983443  0.677598  1
  Ti  Ti75  1  0.979499  0.940485  0.716626  1
  Ti  Ti76  1  0.358562  0.458723  0.697167  1
  Ti  Ti77  1  0.735331  0.483443  0.677598  1
  Ti  Ti78  1  0.979499  0.440485  0.716626  1
  Ti  Ti79  1  0.235917  0.732142  0.677030  1
  Ti  Ti80  1  0.613540  0.757286  0.655822  1
  Ti  Ti81  1  0.856675  0.709409  0.697089  1
  Ti  Ti82  1  0.235917  0.232142  0.677030  1
  Ti  Ti83  1  0.613540  0.257286  0.655822  1
  Ti  Ti84  1  0.856675  0.209409  0.697089  1
  Al  Al85  1  0.963638  0.377505  0.332469  1
  Al  Al86  1  0.342665  0.398162  0.311164  1
  Al  Al87  1  0.719661  0.423639  0.292958  1
  Al  Al88  1  0.963638  0.877505  0.332469  1
  Al  Al89  1  0.342665  0.898162  0.311164  1
  Al  Al90  1  0.719661  0.923639  0.292958  1
  Al  Al91  1  0.997997  0.518219  0.316249  1
  Al  Al92  1  0.375570  0.539484  0.296616  1
  Al  Al93  1  0.621092  0.494183  0.338534  1
  Al  Al94  1  0.997997  0.018219  0.316249  1
  Al  Al95  1  0.375570  0.039484  0.296616  1
  Al  Al96  1  0.621092  0.994183  0.338534  1
  Al  Al97  1  0.185643  0.530755  0.306507  1
  Al  Al98  1  0.564001  0.552425  0.287756  1
  Al  Al99  1  0.809281  0.505948  0.326415  1
  Al  Al100  1  0.185643  0.030755  0.306507  1
  Al  Al101  1  0.564001  0.052425  0.287756  1
  Al  Al102  1  0.809281  0.005948  0.326415  1
  Al  Al103  1  0.218901  0.175128  0.291601  1
  Al  Al104  1  0.466086  0.124423  0.333668  1
  Al  Al105  1  0.841925  0.150396  0.311319  1
  Al  Al106  1  0.218901  0.675128  0.291601  1
  Al  Al107  1  0.466086  0.624423  0.333668  1
  Al  Al108  1  0.841925  0.650396  0.311319  1
  Al  Al109  1  0.120835  0.244305  0.338399  1
  Al  Al110  1  0.498680  0.267639  0.316129  1
  Al  Al111  1  0.876961  0.292404  0.297956  1
  Al  Al112  1  0.120835  0.744305  0.338399  1
  Al  Al113  1  0.498680  0.767639  0.316129  1
  Al  Al114  1  0.876961  0.792404  0.297956  1
  Al  Al115  1  0.063519  0.302896  0.288853  1
  Al  Al116  1  0.308090  0.256767  0.326796  1
  Al  Al117  1  0.687092  0.280180  0.306614  1
  Al  Al118  1  0.063519  0.802896  0.288853  1
  Al  Al119  1  0.308090  0.756767  0.326796  1
  Al  Al120  1  0.687092  0.780180  0.306614  1
  Al  Al121  1  0.832516  0.303980  0.395053  1
  Al  Al122  1  0.209938  0.328382  0.374080  1
  Al  Al123  1  0.587919  0.350960  0.353532  1
  Al  Al124  1  0.832516  0.803980  0.395053  1
  Al  Al125  1  0.209938  0.828382  0.374080  1
  Al  Al126  1  0.587919  0.850960  0.353532  1
  Al  Al127  1  0.864837  0.447268  0.379158  1
  Al  Al128  1  0.243668  0.470570  0.358348  1
  Al  Al129  1  0.487763  0.422397  0.400206  1
  Al  Al130  1  0.864837  0.947268  0.379158  1
  Al  Al131  1  0.243668  0.970570  0.358348  1
  Al  Al132  1  0.487763  0.922397  0.400206  1
  Al  Al133  1  0.054887  0.458834  0.368619  1
  Al  Al134  1  0.432329  0.482142  0.348249  1
  Al  Al135  1  0.677208  0.434402  0.389918  1
  Al  Al136  1  0.054887  0.958834  0.368619  1
  Al  Al137  1  0.432329  0.982142  0.348249  1
  Al  Al138  1  0.677208  0.934402  0.389918  1
  Al  Al139  1  0.088046  0.100844  0.353300  1
  Al  Al140  1  0.332273  0.054279  0.394830  1
  Al  Al141  1  0.710178  0.077787  0.373811  1
  Al  Al142  1  0.088046  0.600844  0.353300  1
  Al  Al143  1  0.332273  0.554279  0.394830  1
  Al  Al144  1  0.710178  0.577787  0.373811  1
  Al  Al145  1  0.987827  0.172742  0.399962  1
  Al  Al146  1  0.365012  0.196769  0.379218  1
  Al  Al147  1  0.743088  0.219989  0.358332  1
  Al  Al148  1  0.987827  0.672742  0.399962  1
  Al  Al149  1  0.365012  0.696769  0.379218  1
  Al  Al150  1  0.743088  0.719989  0.358332  1
  Al  Al151  1  0.932205  0.232290  0.348322  1
  Al  Al152  1  0.177080  0.184736  0.389575  1
  Al  Al153  1  0.555353  0.208114  0.368573  1
  Al  Al154  1  0.932205  0.732290  0.348322  1
  Al  Al155  1  0.177080  0.684736  0.389575  1
  Al  Al156  1  0.555353  0.708114  0.368573  1
  Al  Al157  1  0.700097  0.232404  0.457587  1
  Al  Al158  1  0.077388  0.256269  0.436601  1
  Al  Al159  1  0.455005  0.279732  0.415543  1
  Al  Al160  1  0.700097  0.732404  0.457587  1
  Al  Al161  1  0.077388  0.756269  0.436601  1
  Al  Al162  1  0.455005  0.779732  0.415543  1
  Al  Al163  1  0.732968  0.375415  0.442088  1
  Al  Al164  1  0.110533  0.399319  0.421102  1
  Al  Al165  1  0.355358  0.351714  0.462835  1
  Al  Al166  1  0.732968  0.875415  0.442088  1
  Al  Al167  1  0.110533  0.899319  0.421102  1
  Al  Al168  1  0.355358  0.851714  0.462835  1
  Al  Al169  1  0.921812  0.387293  0.431442  1
  Al  Al170  1  0.300183  0.410663  0.410317  1
  Al  Al171  1  0.544456  0.363349  0.452318  1
  Al  Al172  1  0.921812  0.887293  0.431442  1
  Al  Al173  1  0.300183  0.910663  0.410317  1
  Al  Al174  1  0.544456  0.863349  0.452318  1
  Al  Al175  1  0.954895  0.030131  0.415427  1
  Al  Al176  1  0.200056  0.982408  0.457615  1
  Al  Al177  1  0.577669  0.006040  0.437009  1
  Al  Al178  1  0.954895  0.530131  0.415427  1
  Al  Al179  1  0.200056  0.482408  0.457615  1
  Al  Al180  1  0.577669  0.506040  0.437009  1
  Al  Al181  1  0.855372  0.101679  0.462771  1
  Al  Al182  1  0.232804  0.125539  0.441990  1
  Al  Al183  1  0.610856  0.149301  0.421230  1
  Al  Al184  1  0.855372  0.601679  0.462771  1
  Al  Al185  1  0.232804  0.625539  0.441990  1
  Al  Al186  1  0.610856  0.649301  0.421230  1
  Al  Al187  1  0.800466  0.160473  0.410168  1
  Al  Al188  1  0.044537  0.113369  0.452229  1
  Al  Al189  1  0.421621  0.137399  0.431624  1
  Al  Al190  1  0.800466  0.660473  0.410168  1
  Al  Al191  1  0.044537  0.613369  0.452229  1
  Al  Al192  1  0.421621  0.637399  0.431624  1
  Al  Al193  1  0.567332  0.161095  0.520265  1
  Al  Al194  1  0.944910  0.184924  0.499388  1
  Al  Al195  1  0.322317  0.208877  0.478578  1
  Al  Al196  1  0.567332  0.661095  0.520265  1
  Al  Al197  1  0.944910  0.684924  0.499388  1
  Al  Al198  1  0.322317  0.708877  0.478578  1
  Al  Al199  1  0.600137  0.304133  0.504679  1
  Al  Al200  1  0.977758  0.327980  0.483731  1
  Al  Al201  1  0.222792  0.280289  0.525571  1
  Al  Al202  1  0.600137  0.804133  0.504679  1
  Al  Al203  1  0.977758  0.827980  0.483731  1
  Al  Al204  1  0.222792  0.780289  0.525571  1
  Al  Al205  1  0.789531  0.315816  0.494088  1
  Al  Al206  1  0.166875  0.339660  0.473196  1
  Al  Al207  1  0.411910  0.291969  0.515036  1
  Al  Al208  1  0.789531  0.815816  0.494088  1
  Al  Al209  1  0.166875  0.839660  0.473196  1
  Al  Al210  1  0.411910  0.791969  0.515036  1
  Al  Al211  1  0.822336  0.958854  0.478501  1
  Al  Al212  1  0.067351  0.911072  0.520189  1
  Al  Al213  1  0.444758  0.935025  0.499379  1
  Al  Al214  1  0.822336  0.458854  0.478501  1
  Al  Al215  1  0.067351  0.411072  0.520189  1
  Al  Al216  1  0.444758  0.435025  0.499379  1
  Al  Al217  1  0.722766  0.030413  0.525539  1
  Al  Al218  1  0.100273  0.054094  0.504644  1
  Al  Al219  1  0.477707  0.077921  0.483844  1
  Al  Al220  1  0.722766  0.530413  0.525539  1
  Al  Al221  1  0.100273  0.554094  0.504644  1
  Al  Al222  1  0.477707  0.577921  0.483844  1
  Al  Al223  1  0.666902  0.089537  0.473228  1
  Al  Al224  1  0.911961  0.042028  0.514923  1
  Al  Al225  1  0.289395  0.065855  0.494123  1
  Al  Al226  1  0.666902  0.589537  0.473228  1
  Al  Al227  1  0.911961  0.542028  0.514923  1
  Al  Al228  1  0.289395  0.565855  0.494123  1
  Al  Al229  1  0.434773  0.089818  0.583340  1
  Al  Al230  1  0.811999  0.113909  0.561758  1
  Al  Al231  1  0.189612  0.137542  0.541152  1
  Al  Al232  1  0.434773  0.589818  0.583340  1
  Al  Al233  1  0.811999  0.613909  0.561758  1
  Al  Al234  1  0.189612  0.637542  0.541152  1
  Al  Al235  1  0.467856  0.232656  0.567324  1
  Al  Al236  1  0.845212  0.256600  0.546449  1
  Al  Al237  1  0.089485  0.209286  0.588449  1
  Al  Al238  1  0.467856  0.732656  0.567324  1
  Al  Al239  1  0.845212  0.756600  0.546449  1
  Al  Al240  1  0.089485  0.709286  0.588449  1
  Al  Al241  1  0.656700  0.244534  0.556679  1
  Al  Al242  1  0.034309  0.268235  0.535931  1
  Al  Al243  1  0.279135  0.220630  0.577665  1
  Al  Al244  1  0.656700  0.744534  0.556679  1
  Al  Al245  1  0.034309  0.768235  0.535931  1
  Al  Al246  1  0.279135  0.720630  0.577665  1
  Al  Al247  1  0.689571  0.887545  0.541180  1
  Al  Al248  1  0.934663  0.840217  0.583224  1
  Al  Al249  1  0.312280  0.863680  0.562166  1
  Al  Al250  1  0.689571  0.387545  0.541180  1
  Al  Al251  1  0.934663  0.340217  0.583224  1
  Al  Al252  1  0.312280  0.363680  0.562166  1
  Al  Al253  1  0.589202  0.959476  0.588599  1
  Al  Al254  1  0.968046  0.982550  0.567143  1
  Al  Al255  1  0.345131  0.006580  0.546538  1
  Al  Al256  1  0.589202  0.459476  0.588599  1
  Al  Al257  1  0.968046  0.482550  0.567143  1
  Al  Al258  1  0.345131  0.506580  0.546538  1
  Al  Al259  1  0.534296  0.018270  0.535996  1
  Al  Al260  1  0.778812  0.970649  0.577537  1
  Al  Al261  1  0.156864  0.994410  0.556776  1
  Al  Al262  1  0.534296  0.518270  0.535996  1
  Al  Al263  1  0.778812  0.470649  0.577537  1
  Al  Al264  1  0.156864  0.494410  0.556776  1
  Al  Al265  1  0.301621  0.019105  0.645467  1
  Al  Al266  1  0.679490  0.042162  0.624956  1
  Al  Al267  1  0.057395  0.065670  0.603937  1
  Al  Al268  1  0.301621  0.519105  0.645467  1
  Al  Al269  1  0.679490  0.542162  0.624956  1
  Al  Al270  1  0.057395  0.565670  0.603937  1
  Al  Al271  1  0.334781  0.161115  0.630148  1
  Al  Al272  1  0.712460  0.185548  0.608849  1
  Al  Al273  1  0.957338  0.137807  0.650517  1
  Al  Al274  1  0.334781  0.661115  0.630148  1
  Al  Al275  1  0.712460  0.685548  0.608849  1
  Al  Al276  1  0.957338  0.637807  0.650517  1
  Al  Al277  1  0.524831  0.172681  0.619609  1
  Al  Al278  1  0.901905  0.197552  0.598561  1
  Al  Al279  1  0.145999  0.149380  0.640419  1
  Al  Al280  1  0.524831  0.672681  0.619609  1
  Al  Al281  1  0.901905  0.697552  0.598561  1
  Al  Al282  1  0.145999  0.649380  0.640419  1
  Al  Al283  1  0.557152  0.815969  0.603714  1
  Al  Al284  1  0.801748  0.768989  0.645235  1
  Al  Al285  1  0.179729  0.791567  0.624687  1
  Al  Al286  1  0.557152  0.315969  0.603714  1
  Al  Al287  1  0.801748  0.268989  0.645235  1
  Al  Al288  1  0.179729  0.291567  0.624687  1
  Al  Al289  1  0.457462  0.887659  0.650445  1
  Al  Al290  1  0.834314  0.911835  0.630194  1
  Al  Al291  1  0.212588  0.935213  0.609192  1
  Al  Al292  1  0.457462  0.387659  0.650445  1
  Al  Al293  1  0.834314  0.411835  0.630194  1
  Al  Al294  1  0.212588  0.435213  0.609192  1
  Al  Al295  1  0.401841  0.947207  0.598805  1
  Al  Al296  1  0.646580  0.899960  0.640435  1
  Al  Al297  1  0.024656  0.923180  0.619548  1
  Al  Al298  1  0.401841  0.447207  0.598805  1
  Al  Al299  1  0.646580  0.399960  0.640435  1
  Al  Al300  1  0.024656  0.423180  0.619548  1
  Al  Al301  1  0.170766  0.944821  0.707166  1
  Al  Al302  1  0.547742  0.969553  0.687448  1
  Al  Al303  1  0.923582  0.995526  0.665099  1
  Al  Al304  1  0.170766  0.444821  0.707166  1
  Al  Al305  1  0.547742  0.469553  0.687448  1
  Al  Al306  1  0.923582  0.495526  0.665099  1
  Al  Al307  1  0.204025  0.089194  0.692259  1
  Al  Al308  1  0.580387  0.114001  0.672352  1
  Al  Al309  1  0.825666  0.067524  0.711011  1
  Al  Al310  1  0.204025  0.589194  0.692259  1
  Al  Al311  1  0.580387  0.614001  0.672352  1
  Al  Al312  1  0.825666  0.567524  0.711011  1
  Al  Al313  1  0.391671  0.101730  0.682517  1
  Al  Al314  1  0.768575  0.125766  0.660233  1
  Al  Al315  1  0.014098  0.080465  0.702151  1
  Al  Al316  1  0.391671  0.601730  0.682517  1
  Al  Al317  1  0.768575  0.625766  0.660233  1
  Al  Al318  1  0.014098  0.580465  0.702151  1
  Al  Al319  1  0.426030  0.742444  0.666298  1
  Al  Al320  1  0.670007  0.696310  0.705809  1
  Al  Al321  1  0.047003  0.721787  0.687603  1
  Al  Al322  1  0.426030  0.242444  0.666298  1
  Al  Al323  1  0.670007  0.196310  0.705809  1
  Al  Al324  1  0.047003  0.221787  0.687603  1
  Al  Al325  1  0.326149  0.817053  0.709914  1
  Al  Al326  1  0.702576  0.839769  0.692153  1
  Al  Al327  1  0.081578  0.863182  0.671971  1
  Al  Al328  1  0.326149  0.317053  0.709914  1
  Al  Al329  1  0.702576  0.339769  0.692153  1
  Al  Al330  1  0.081578  0.363182  0.671971  1
  Al  Al331  1  0.268832  0.875644  0.660368  1
  Al  Al332  1  0.512707  0.827545  0.700811  1
  Al  Al333  1  0.890987  0.852311  0.682637  1
  Al  Al334  1  0.268832  0.375644  0.660368  1
  Al  Al335  1  0.512707  0.327545  0.700811  1
  Al  Al336  1  0.890987  0.352311  0.682637  1
