# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.65103062
_cell_length_b   14.23969285
_cell_length_c   52.25257493
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.75135478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti72 Al216'
_cell_volume   10054.724161
_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  0.821408  0.638994  0.300381  1
  Ti  Ti2  1  0.488075  0.638994  0.300381  1
  Ti  Ti3  1  0.568933  0.467401  0.336622  1
  Ti  Ti4  1  0.154741  0.638994  0.300381  1
  Ti  Ti5  1  0.235600  0.467401  0.336622  1
  Ti  Ti6  1  0.315395  0.293707  0.374648  1
  Ti  Ti7  1  0.902266  0.467401  0.336622  1
  Ti  Ti8  1  0.982062  0.293707  0.374648  1
  Ti  Ti9  1  0.648729  0.293707  0.374648  1
  Ti  Ti10  1  0.028027  0.052270  0.317575  1
  Ti  Ti11  1  0.694694  0.052270  0.317575  1
  Ti  Ti12  1  0.775082  0.879744  0.355052  1
  Ti  Ti13  1  0.361360  0.052270  0.317575  1
  Ti  Ti14  1  0.441749  0.879744  0.355052  1
  Ti  Ti15  1  0.282179  0.227093  0.282896  1
  Ti  Ti16  1  0.108416  0.879744  0.355052  1
  Ti  Ti17  1  0.948845  0.227093  0.282896  1
  Ti  Ti18  1  0.615512  0.227093  0.282896  1
  Ti  Ti19  1  0.062514  0.121343  0.411119  1
  Ti  Ti20  1  0.729181  0.121343  0.411119  1
  Ti  Ti21  1  0.809453  0.948595  0.448322  1
  Ti  Ti22  1  0.395847  0.121343  0.411119  1
  Ti  Ti23  1  0.476120  0.948595  0.448322  1
  Ti  Ti24  1  0.556623  0.776314  0.485462  1
  Ti  Ti25  1  0.142786  0.948595  0.448322  1
  Ti  Ti26  1  0.223290  0.776314  0.485462  1
  Ti  Ti27  1  0.889956  0.776314  0.485462  1
  Ti  Ti28  1  0.269509  0.535347  0.429809  1
  Ti  Ti29  1  0.936176  0.535347  0.429809  1
  Ti  Ti30  1  0.016419  0.362548  0.467049  1
  Ti  Ti31  1  0.602843  0.535347  0.429809  1
  Ti  Ti32  1  0.683086  0.362548  0.467049  1
  Ti  Ti33  1  0.522511  0.707970  0.392726  1
  Ti  Ti34  1  0.349752  0.362548  0.467049  1
  Ti  Ti35  1  0.189178  0.707970  0.392726  1
  Ti  Ti36  1  0.855844  0.707970  0.392726  1
  Ti  Ti37  1  0.303604  0.603658  0.522613  1
  Ti  Ti38  1  0.970271  0.603658  0.522613  1
  Ti  Ti39  1  0.050562  0.430953  0.559841  1
  Ti  Ti40  1  0.636937  0.603658  0.522613  1
  Ti  Ti41  1  0.717228  0.430953  0.559841  1
  Ti  Ti42  1  0.797747  0.258700  0.596894  1
  Ti  Ti43  1  0.383895  0.430953  0.559841  1
  Ti  Ti44  1  0.464413  0.258700  0.596894  1
  Ti  Ti45  1  0.131080  0.258700  0.596894  1
  Ti  Ti46  1  0.510506  0.017483  0.541205  1
  Ti  Ti47  1  0.177173  0.017483  0.541205  1
  Ti  Ti48  1  0.257335  0.844524  0.578245  1
  Ti  Ti49  1  0.843839  0.017483  0.541205  1
  Ti  Ti50  1  0.924002  0.844524  0.578245  1
  Ti  Ti51  1  0.763418  0.189928  0.504085  1
  Ti  Ti52  1  0.590669  0.844524  0.578245  1
  Ti  Ti53  1  0.430085  0.189928  0.504085  1
  Ti  Ti54  1  0.096751  0.189928  0.504085  1
  Ti  Ti55  1  0.545165  0.086912  0.634421  1
  Ti  Ti56  1  0.211832  0.086912  0.634421  1
  Ti  Ti57  1  0.291446  0.912888  0.670827  1
  Ti  Ti58  1  0.878499  0.086912  0.634421  1
  Ti  Ti59  1  0.958112  0.912888  0.670827  1
  Ti  Ti60  1  0.038665  0.740683  0.707612  1
  Ti  Ti61  1  0.624779  0.912888  0.670827  1
  Ti  Ti62  1  0.705332  0.740683  0.707612  1
  Ti  Ti63  1  0.371998  0.740683  0.707612  1
  Ti  Ti64  1  0.750841  0.498290  0.653161  1
  Ti  Ti65  1  0.417508  0.498290  0.653161  1
  Ti  Ti66  1  0.498780  0.327539  0.689598  1
  Ti  Ti67  1  0.084175  0.498290  0.653161  1
  Ti  Ti68  1  0.165446  0.327539  0.689598  1
  Ti  Ti69  1  0.004551  0.672345  0.615250  1
  Ti  Ti70  1  0.832113  0.327539  0.689598  1
  Ti  Ti71  1  0.671217  0.672345  0.615250  1
  Ti  Ti72  1  0.337884  0.672345  0.615250  1
  Al  Al73  1  0.149618  0.295484  0.374391  1
  Al  Al74  1  0.816285  0.295484  0.374391  1
  Al  Al75  1  0.656251  0.642014  0.300582  1
  Al  Al76  1  0.482951  0.295484  0.374391  1
  Al  Al77  1  0.322917  0.642014  0.300582  1
  Al  Al78  1  0.401579  0.466028  0.337412  1
  Al  Al79  1  0.989584  0.642014  0.300582  1
  Al  Al80  1  0.068245  0.466028  0.337412  1
  Al  Al81  1  0.734912  0.466028  0.337412  1
  Al  Al82  1  0.842372  0.846392  0.309447  1
  Al  Al83  1  0.509038  0.846392  0.309447  1
  Al  Al84  1  0.588404  0.673472  0.346468  1
  Al  Al85  1  0.175705  0.846392  0.309447  1
  Al  Al86  1  0.255070  0.673472  0.346468  1
  Al  Al87  1  0.335352  0.501080  0.383391  1
  Al  Al88  1  0.921737  0.673472  0.346468  1
  Al  Al89  1  1.002019  0.501080  0.383391  1
  Al  Al90  1  0.668685  0.501080  0.383391  1
  Al  Al91  1  0.007799  0.846352  0.309444  1
  Al  Al92  1  0.674466  0.846352  0.309444  1
  Al  Al93  1  0.755490  0.673434  0.346465  1
  Al  Al94  1  0.341132  0.846352  0.309444  1
  Al  Al95  1  0.422156  0.673434  0.346465  1
  Al  Al96  1  0.502775  0.501042  0.383386  1
  Al  Al97  1  0.088823  0.673434  0.346465  1
  Al  Al98  1  0.169442  0.501042  0.383386  1
  Al  Al99  1  0.836109  0.501042  0.383386  1
  Al  Al100  1  0.942192  0.880629  0.355438  1
  Al  Al101  1  0.608859  0.880629  0.355438  1
  Al  Al102  1  0.451446  0.232300  0.283971  1
  Al  Al103  1  0.275525  0.880629  0.355438  1
  Al  Al104  1  0.118112  0.232300  0.283971  1
  Al  Al105  1  0.194374  0.051635  0.318193  1
  Al  Al106  1  0.784779  0.232300  0.283971  1
  Al  Al107  1  0.861041  0.051635  0.318193  1
  Al  Al108  1  0.527707  0.051635  0.318193  1
  Al  Al109  1  0.128083  0.086628  0.364579  1
  Al  Al110  1  0.794749  0.086628  0.364579  1
  Al  Al111  1  0.636214  0.433989  0.291413  1
  Al  Al112  1  0.461416  0.086628  0.364579  1
  Al  Al113  1  0.302881  0.433989  0.291413  1
  Al  Al114  1  0.381938  0.259788  0.328694  1
  Al  Al115  1  0.969547  0.433989  0.291413  1
  Al  Al116  1  0.048604  0.259788  0.328694  1
  Al  Al117  1  0.715271  0.259788  0.328694  1
  Al  Al118  1  0.962264  0.086585  0.364575  1
  Al  Al119  1  0.628931  0.086585  0.364575  1
  Al  Al120  1  0.468283  0.433961  0.291409  1
  Al  Al121  1  0.295597  0.086585  0.364575  1
  Al  Al122  1  0.134950  0.433961  0.291409  1
  Al  Al123  1  0.214983  0.259739  0.328688  1
  Al  Al124  1  0.801617  0.433961  0.291409  1
  Al  Al125  1  0.881650  0.259739  0.328688  1
  Al  Al126  1  0.548317  0.259739  0.328688  1
  Al  Al127  1  0.389903  0.776208  0.485476  1
  Al  Al128  1  0.056570  0.776208  0.485476  1
  Al  Al129  1  0.895575  0.120799  0.411289  1
  Al  Al130  1  0.723236  0.776208  0.485476  1
  Al  Al131  1  0.562242  0.120799  0.411289  1
  Al  Al132  1  0.642843  0.948709  0.448240  1
  Al  Al133  1  0.228909  0.120799  0.411289  1
  Al  Al134  1  0.309510  0.948709  0.448240  1
  Al  Al135  1  0.976176  0.948709  0.448240  1
  Al  Al136  1  0.082604  0.328257  0.420767  1
  Al  Al137  1  0.749270  0.328257  0.420767  1
  Al  Al138  1  0.829325  0.155559  0.457648  1
  Al  Al139  1  0.415937  0.328257  0.420767  1
  Al  Al140  1  0.495991  0.155559  0.457648  1
  Al  Al141  1  0.576467  0.983142  0.494758  1
  Al  Al142  1  0.162658  0.155559  0.457648  1
  Al  Al143  1  0.243134  0.983142  0.494758  1
  Al  Al144  1  0.909800  0.983142  0.494758  1
  Al  Al145  1  0.249315  0.328212  0.420762  1
  Al  Al146  1  0.915982  0.328212  0.420762  1
  Al  Al147  1  0.996512  0.155518  0.457644  1
  Al  Al148  1  0.582648  0.328212  0.420762  1
  Al  Al149  1  0.663179  0.155518  0.457644  1
  Al  Al150  1  0.743575  0.983102  0.494754  1
  Al  Al151  1  0.329846  0.155518  0.457644  1
  Al  Al152  1  0.410241  0.983102  0.494754  1
  Al  Al153  1  0.076908  0.983102  0.494754  1
  Al  Al154  1  0.183232  0.362841  0.467047  1
  Al  Al155  1  0.849899  0.362841  0.467047  1
  Al  Al156  1  0.689361  0.708338  0.392680  1
  Al  Al157  1  0.516566  0.362841  0.467047  1
  Al  Al158  1  0.356028  0.708338  0.392680  1
  Al  Al159  1  0.435967  0.534929  0.429790  1
  Al  Al160  1  0.022695  0.708338  0.392680  1
  Al  Al161  1  0.102634  0.534929  0.429790  1
  Al  Al162  1  0.769301  0.534929  0.429790  1
  Al  Al163  1  0.369677  0.569469  0.476221  1
  Al  Al164  1  0.036344  0.569469  0.476221  1
  Al  Al165  1  0.875437  0.914725  0.401739  1
  Al  Al166  1  0.703010  0.569469  0.476221  1
  Al  Al167  1  0.542103  0.914725  0.401739  1
  Al  Al168  1  0.622615  0.742055  0.439072  1
  Al  Al169  1  0.208770  0.914725  0.401739  1
  Al  Al170  1  0.289281  0.742055  0.439072  1
  Al  Al171  1  0.955948  0.742055  0.439072  1
  Al  Al172  1  0.203383  0.569428  0.476216  1
  Al  Al173  1  0.870049  0.569428  0.476216  1
  Al  Al174  1  0.709636  0.914687  0.401734  1
  Al  Al175  1  0.536716  0.569428  0.476216  1
  Al  Al176  1  0.376303  0.914687  0.401734  1
  Al  Al177  1  0.456412  0.742014  0.439068  1
  Al  Al178  1  0.042969  0.914687  0.401734  1
  Al  Al179  1  0.123079  0.742014  0.439068  1
  Al  Al180  1  0.789745  0.742014  0.439068  1
  Al  Al181  1  0.630849  0.258238  0.596950  1
  Al  Al182  1  0.297515  0.258238  0.596950  1
  Al  Al183  1  0.136890  0.603563  0.522617  1
  Al  Al184  1  0.964182  0.258238  0.596950  1
  Al  Al185  1  0.803557  0.603563  0.522617  1
  Al  Al186  1  0.884094  0.431349  0.559845  1
  Al  Al187  1  0.470223  0.603563  0.522617  1
  Al  Al188  1  0.550760  0.431349  0.559845  1
  Al  Al189  1  0.217427  0.431349  0.559845  1
  Al  Al190  1  0.323521  0.810599  0.531851  1
  Al  Al191  1  0.990188  0.810599  0.531851  1
  Al  Al192  1  0.070499  0.637790  0.568983  1
  Al  Al193  1  0.656855  0.810599  0.531851  1
  Al  Al194  1  0.737166  0.637790  0.568983  1
  Al  Al195  1  0.817245  0.465350  0.606336  1
  Al  Al196  1  0.403832  0.637790  0.568983  1
  Al  Al197  1  0.483912  0.465350  0.606336  1
  Al  Al198  1  0.150578  0.465350  0.606336  1
  Al  Al199  1  0.490596  0.810557  0.531847  1
  Al  Al200  1  0.157263  0.810557  0.531847  1
  Al  Al201  1  0.237427  0.637749  0.568979  1
  Al  Al202  1  0.823929  0.810557  0.531847  1
  Al  Al203  1  0.904094  0.637749  0.568979  1
  Al  Al204  1  0.984865  0.465312  0.606332  1
  Al  Al205  1  0.570760  0.637749  0.568979  1
  Al  Al206  1  0.651531  0.465312  0.606332  1
  Al  Al207  1  0.318198  0.465312  0.606332  1
  Al  Al208  1  0.424069  0.844660  0.578158  1
  Al  Al209  1  0.090736  0.844660  0.578158  1
  Al  Al210  1  0.930064  0.189887  0.504087  1
  Al  Al211  1  0.757403  0.844660  0.578158  1
  Al  Al212  1  0.596730  0.189887  0.504087  1
  Al  Al213  1  0.677168  0.017474  0.541241  1
  Al  Al214  1  0.263397  0.189887  0.504087  1
  Al  Al215  1  0.343835  0.017474  0.541241  1
  Al  Al216  1  0.010501  0.017474  0.541241  1
  Al  Al217  1  0.610586  0.051747  0.587725  1
  Al  Al218  1  0.277253  0.051747  0.587725  1
  Al  Al219  1  0.116640  0.396797  0.513432  1
  Al  Al220  1  0.943919  0.051747  0.587725  1
  Al  Al221  1  0.783306  0.396797  0.513432  1
  Al  Al222  1  0.863629  0.224226  0.550516  1
  Al  Al223  1  0.449973  0.396797  0.513432  1
  Al  Al224  1  0.530295  0.224226  0.550516  1
  Al  Al225  1  0.196962  0.224226  0.550516  1
  Al  Al226  1  0.444614  0.051707  0.587721  1
  Al  Al227  1  0.111280  0.051707  0.587721  1
  Al  Al228  1  0.950366  0.396755  0.513428  1
  Al  Al229  1  0.777947  0.051707  0.587721  1
  Al  Al230  1  0.617033  0.396755  0.513428  1
  Al  Al231  1  0.697427  0.224185  0.550512  1
  Al  Al232  1  0.283700  0.396755  0.513428  1
  Al  Al233  1  0.364093  0.224185  0.550512  1
  Al  Al234  1  0.030760  0.224185  0.550512  1
  Al  Al235  1  0.870638  0.737960  0.707135  1
  Al  Al236  1  0.537304  0.737960  0.707135  1
  Al  Al237  1  0.378271  0.086457  0.634075  1
  Al  Al238  1  0.203971  0.737960  0.707135  1
  Al  Al239  1  0.044938  0.086457  0.634075  1
  Al  Al240  1  0.123754  0.910838  0.670058  1
  Al  Al241  1  0.711604  0.086457  0.634075  1
  Al  Al242  1  0.790420  0.910838  0.670058  1
  Al  Al243  1  0.457087  0.910838  0.670058  1
  Al  Al244  1  0.564442  0.292866  0.643307  1
  Al  Al245  1  0.231108  0.292866  0.643307  1
  Al  Al246  1  0.311849  0.119414  0.680455  1
  Al  Al247  1  0.897775  0.292866  0.643307  1
  Al  Al248  1  0.978515  0.119414  0.680455  1
  Al  Al249  1  0.056614  0.942654  0.714850  1
  Al  Al250  1  0.645182  0.119414  0.680455  1
  Al  Al251  1  0.723281  0.942654  0.714850  1
  Al  Al252  1  0.389947  0.942654  0.714850  1
  Al  Al253  1  0.731809  0.292825  0.643303  1
  Al  Al254  1  0.398476  0.292825  0.643303  1
  Al  Al255  1  0.477570  0.119364  0.680449  1
  Al  Al256  1  0.065143  0.292825  0.643303  1
  Al  Al257  1  0.144237  0.119364  0.680449  1
  Al  Al258  1  0.222609  0.942637  0.714843  1
  Al  Al259  1  0.810903  0.119364  0.680449  1
  Al  Al260  1  0.889276  0.942637  0.714843  1
  Al  Al261  1  0.555943  0.942637  0.714843  1
  Al  Al262  1  0.663516  0.323677  0.689369  1
  Al  Al263  1  0.330183  0.323677  0.689369  1
  Al  Al264  1  0.170689  0.671287  0.615493  1
  Al  Al265  1  0.996849  0.323677  0.689369  1
  Al  Al266  1  0.837356  0.671287  0.615493  1
  Al  Al267  1  0.918152  0.499579  0.652356  1
  Al  Al268  1  0.504022  0.671287  0.615493  1
  Al  Al269  1  0.584819  0.499579  0.652356  1
  Al  Al270  1  0.251486  0.499579  0.652356  1
  Al  Al271  1  0.852175  0.533114  0.698388  1
  Al  Al272  1  0.518841  0.533114  0.698388  1
  Al  Al273  1  0.357949  0.879544  0.624476  1
  Al  Al274  1  0.185508  0.533114  0.698388  1
  Al  Al275  1  0.024615  0.879544  0.624476  1
  Al  Al276  1  0.104573  0.705730  0.661483  1
  Al  Al277  1  0.691282  0.879544  0.624476  1
  Al  Al278  1  0.771239  0.705730  0.661483  1
  Al  Al279  1  0.437906  0.705730  0.661483  1
  Al  Al280  1  0.684262  0.533070  0.698384  1
  Al  Al281  1  0.350929  0.533070  0.698384  1
  Al  Al282  1  0.191654  0.879499  0.624470  1
  Al  Al283  1  0.017596  0.533070  0.698384  1
  Al  Al284  1  0.858321  0.879499  0.624470  1
  Al  Al285  1  0.937843  0.705698  0.661478  1
  Al  Al286  1  0.524987  0.879499  0.624470  1
  Al  Al287  1  0.604510  0.705698  0.661478  1
  Al  Al288  1  0.271176  0.705698  0.661478  1
