# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.46707119
_cell_length_b   12.46307196
_cell_length_c   46.65552396
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti54 Al162'
_cell_volume   7212.9049696
_cell_formula_units_Z   54
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  0.109440  0.443250  0.332237  1
  Ti  Ti2  1  0.442773  0.109916  0.332237  1
  Ti  Ti3  1  0.504278  0.504801  0.282021  1
  Ti  Ti4  1  0.776106  0.776583  0.332237  1
  Ti  Ti5  1  0.837611  0.171467  0.282021  1
  Ti  Ti6  1  0.805978  0.473116  0.305701  1
  Ti  Ti7  1  0.170944  0.838134  0.282021  1
  Ti  Ti8  1  0.139311  0.139783  0.305701  1
  Ti  Ti9  1  0.472644  0.806449  0.305701  1
  Ti  Ti10  1  0.017822  0.351592  0.408907  1
  Ti  Ti11  1  0.351155  0.018258  0.408907  1
  Ti  Ti12  1  0.411929  0.412381  0.357043  1
  Ti  Ti13  1  0.684488  0.684925  0.408907  1
  Ti  Ti14  1  0.745262  0.079048  0.357043  1
  Ti  Ti15  1  0.715217  0.382341  0.383728  1
  Ti  Ti16  1  0.078595  0.745714  0.357043  1
  Ti  Ti17  1  0.048551  0.049008  0.383728  1
  Ti  Ti18  1  0.381884  0.715674  0.383728  1
  Ti  Ti19  1  0.926403  0.260146  0.486318  1
  Ti  Ti20  1  0.259736  0.926813  0.486318  1
  Ti  Ti21  1  0.320772  0.321202  0.434881  1
  Ti  Ti22  1  0.593070  0.593479  0.486318  1
  Ti  Ti23  1  0.654105  0.987869  0.434881  1
  Ti  Ti24  1  0.623454  0.290537  0.460332  1
  Ti  Ti25  1  0.987439  0.654536  0.434881  1
  Ti  Ti26  1  0.956788  0.957204  0.460332  1
  Ti  Ti27  1  0.290121  0.623871  0.460332  1
  Ti  Ti28  1  0.834767  0.168475  0.563239  1
  Ti  Ti29  1  0.168101  0.835142  0.563239  1
  Ti  Ti30  1  0.229137  0.229532  0.511801  1
  Ti  Ti31  1  0.501434  0.501809  0.563239  1
  Ti  Ti32  1  0.562470  0.896198  0.511801  1
  Ti  Ti33  1  0.532085  0.199141  0.537788  1
  Ti  Ti34  1  0.895803  0.562865  0.511801  1
  Ti  Ti35  1  0.865418  0.865807  0.537788  1
  Ti  Ti36  1  0.198752  0.532474  0.537788  1
  Ti  Ti37  1  0.743611  0.077297  0.641077  1
  Ti  Ti38  1  0.076944  0.743964  0.641077  1
  Ti  Ti39  1  0.137718  0.138086  0.589213  1
  Ti  Ti40  1  0.410277  0.410630  0.641077  1
  Ti  Ti41  1  0.471051  0.804753  0.589213  1
  Ti  Ti42  1  0.440322  0.107337  0.614392  1
  Ti  Ti43  1  0.804384  0.471420  0.589213  1
  Ti  Ti44  1  0.773655  0.774004  0.614392  1
  Ti  Ti45  1  0.106989  0.440670  0.614392  1
  Ti  Ti46  1  0.651262  0.984877  0.716098  1
  Ti  Ti47  1  0.984595  0.651544  0.716098  1
  Ti  Ti48  1  0.046100  0.046428  0.665883  1
  Ti  Ti49  1  0.317928  0.318211  0.716098  1
  Ti  Ti50  1  0.379433  0.713095  0.665883  1
  Ti  Ti51  1  0.349562  0.016562  0.692418  1
  Ti  Ti52  1  0.712766  0.379761  0.665883  1
  Ti  Ti53  1  0.682895  0.683229  0.692418  1
  Ti  Ti54  1  0.016228  0.349895  0.692418  1
  Al  Al55  1  0.170462  0.336864  0.282817  1
  Al  Al56  1  0.503795  0.003530  0.282817  1
  Al  Al57  1  0.472001  0.306030  0.305826  1
  Al  Al58  1  0.837128  0.670197  0.282817  1
  Al  Al59  1  0.805334  0.972697  0.305826  1
  Al  Al60  1  0.776271  0.277394  0.332601  1
  Al  Al61  1  0.138668  0.639363  0.305826  1
  Al  Al62  1  0.109605  0.944061  0.332601  1
  Al  Al63  1  0.442938  0.610728  0.332601  1
  Al  Al64  1  0.974018  0.307820  0.305624  1
  Al  Al65  1  0.307351  0.974486  0.305624  1
  Al  Al66  1  0.275225  0.275702  0.332453  1
  Al  Al67  1  0.640685  0.641153  0.305624  1
  Al  Al68  1  0.608558  0.942369  0.332453  1
  Al  Al69  1  0.670202  0.337388  0.282570  1
  Al  Al70  1  0.941891  0.609035  0.332453  1
  Al  Al71  1  0.003535  0.004054  0.282570  1
  Al  Al72  1  0.336869  0.670721  0.282570  1
  Al  Al73  1  0.003019  0.504291  0.282821  1
  Al  Al74  1  0.336352  0.170958  0.282821  1
  Al  Al75  1  0.305554  0.472473  0.305831  1
  Al  Al76  1  0.669685  0.837624  0.282821  1
  Al  Al77  1  0.638888  0.139139  0.305831  1
  Al  Al78  1  0.610248  0.443426  0.332599  1
  Al  Al79  1  0.972221  0.805806  0.305831  1
  Al  Al80  1  0.943582  0.110093  0.332599  1
  Al  Al81  1  0.276915  0.776759  0.332599  1
  Al  Al82  1  0.078732  0.245663  0.357456  1
  Al  Al83  1  0.412065  0.912329  0.357456  1
  Al  Al84  1  0.381918  0.215857  0.383422  1
  Al  Al85  1  0.745398  0.578996  0.357456  1
  Al  Al86  1  0.715251  0.882524  0.383422  1
  Al  Al87  1  0.684497  0.184526  0.408860  1
  Al  Al88  1  0.048585  0.549190  0.383422  1
  Al  Al89  1  0.017830  0.851193  0.408860  1
  Al  Al90  1  0.351164  0.517859  0.408860  1
  Al  Al91  1  0.881306  0.215094  0.383481  1
  Al  Al92  1  0.214639  0.881761  0.383481  1
  Al  Al93  1  0.184816  0.185254  0.409049  1
  Al  Al94  1  0.547973  0.548427  0.383481  1
  Al  Al95  1  0.518149  0.851920  0.409049  1
  Al  Al96  1  0.579272  0.246395  0.357332  1
  Al  Al97  1  0.851483  0.518587  0.409049  1
  Al  Al98  1  0.912605  0.913061  0.357332  1
  Al  Al99  1  0.245938  0.579728  0.357332  1
  Al  Al100  1  0.911870  0.412520  0.357457  1
  Al  Al101  1  0.245203  0.079186  0.357457  1
  Al  Al102  1  0.215408  0.382369  0.383422  1
  Al  Al103  1  0.578537  0.745853  0.357457  1
  Al  Al104  1  0.548742  0.049035  0.383422  1
  Al  Al105  1  0.517421  0.351601  0.408861  1
  Al  Al106  1  0.882075  0.715702  0.383422  1
  Al  Al107  1  0.850754  0.018268  0.408861  1
  Al  Al108  1  0.184087  0.684934  0.408861  1
  Al  Al109  1  0.987312  0.154758  0.434897  1
  Al  Al110  1  0.320646  0.821425  0.434897  1
  Al  Al111  1  0.290268  0.123790  0.460436  1
  Al  Al112  1  0.653979  0.488092  0.434897  1
  Al  Al113  1  0.623601  0.790456  0.460436  1
  Al  Al114  1  0.593008  0.093633  0.486257  1
  Al  Al115  1  0.956935  0.457123  0.460436  1
  Al  Al116  1  0.926341  0.760300  0.486257  1
  Al  Al117  1  0.259675  0.426967  0.486257  1
  Al  Al118  1  0.790288  0.124038  0.460465  1
  Al  Al119  1  0.123621  0.790705  0.460465  1
  Al  Al120  1  0.092897  0.093306  0.486205  1
  Al  Al121  1  0.456954  0.457372  0.460465  1
  Al  Al122  1  0.426230  0.759972  0.486205  1
  Al  Al123  1  0.487255  0.154352  0.434763  1
  Al  Al124  1  0.759563  0.426639  0.486205  1
  Al  Al125  1  0.820589  0.821018  0.434763  1
  Al  Al126  1  0.153922  0.487685  0.434763  1
  Al  Al127  1  0.820995  0.321077  0.434896  1
  Al  Al128  1  0.154328  0.987744  0.434896  1
  Al  Al129  1  0.123372  0.290685  0.460436  1
  Al  Al130  1  0.487662  0.654410  0.434896  1
  Al  Al131  1  0.456705  0.957352  0.460436  1
  Al  Al132  1  0.426559  0.260083  0.486257  1
  Al  Al133  1  0.790038  0.624019  0.460436  1
  Al  Al134  1  0.759892  0.926750  0.486257  1
  Al  Al135  1  0.093226  0.593416  0.486257  1
  Al  Al136  1  0.895865  0.062711  0.511862  1
  Al  Al137  1  0.229198  0.729378  0.511862  1
  Al  Al138  1  0.198605  0.032555  0.537684  1
  Al  Al139  1  0.562532  0.396044  0.511862  1
  Al  Al140  1  0.531938  0.699222  0.537684  1
  Al  Al141  1  0.501560  1.001586  0.563223  1
  Al  Al142  1  0.865271  0.365888  0.537684  1
  Al  Al143  1  0.834894  0.668253  0.563223  1
  Al  Al144  1  0.168227  0.334919  0.563223  1
  Al  Al145  1  0.698585  0.032306  0.537654  1
  Al  Al146  1  0.031918  0.698973  0.537654  1
  Al  Al147  1  1.001617  1.001993  0.563357  1
  Al  Al148  1  0.365252  0.365640  0.537654  1
  Al  Al149  1  0.334951  0.668660  0.563357  1
  Al  Al150  1  0.395976  0.063039  0.511914  1
  Al  Al151  1  0.668284  0.335326  0.563357  1
  Al  Al152  1  0.729310  0.729705  0.511914  1
  Al  Al153  1  0.062643  0.396372  0.511914  1
  Al  Al154  1  0.728981  0.229595  0.511863  1
  Al  Al155  1  0.062314  0.896262  0.511863  1
  Al  Al156  1  0.032168  0.198993  0.537683  1
  Al  Al157  1  0.395647  0.562928  0.511863  1
  Al  Al158  1  0.365501  0.865659  0.537683  1
  Al  Al159  1  0.334544  0.168601  0.563224  1
  Al  Al160  1  0.698834  0.532326  0.537683  1
  Al  Al161  1  0.667878  0.835268  0.563224  1
  Al  Al162  1  1.001211  0.501934  0.563224  1
  Al  Al163  1  0.804376  0.971818  0.589260  1
  Al  Al164  1  0.137709  0.638485  0.589260  1
  Al  Al165  1  0.106955  0.940487  0.614697  1
  Al  Al166  1  0.471042  0.305152  0.589260  1
  Al  Al167  1  0.440288  0.607154  0.614697  1
  Al  Al168  1  0.410141  0.910682  0.640664  1
  Al  Al169  1  0.773622  0.273821  0.614697  1
  Al  Al170  1  0.743475  0.577349  0.640664  1
  Al  Al171  1  0.076808  0.244015  0.640664  1
  Al  Al172  1  0.607567  0.941251  0.614639  1
  Al  Al173  1  0.940900  0.607917  0.614639  1
  Al  Al174  1  0.909601  0.909950  0.640788  1
  Al  Al175  1  0.274234  0.274584  0.614639  1
  Al  Al176  1  0.242934  0.576616  0.640788  1
  Al  Al177  1  0.304057  0.971091  0.589071  1
  Al  Al178  1  0.576268  0.243283  0.640788  1
  Al  Al179  1  0.637390  0.637758  0.589071  1
  Al  Al180  1  0.970723  0.304424  0.589071  1
  Al  Al181  1  0.638119  0.138077  0.589259  1
  Al  Al182  1  0.971452  0.804744  0.589259  1
  Al  Al183  1  0.940131  0.107309  0.614698  1
  Al  Al184  1  0.304785  0.471410  0.589259  1
  Al  Al185  1  0.273464  0.773976  0.614698  1
  Al  Al186  1  0.243670  0.077158  0.640663  1
  Al  Al187  1  0.606798  0.440642  0.614698  1
  Al  Al188  1  0.577003  0.743825  0.640663  1
  Al  Al189  1  0.910336  0.410492  0.640663  1
  Al  Al190  1  0.712601  0.878950  0.665519  1
  Al  Al191  1  0.045935  0.545617  0.665519  1
  Al  Al192  1  0.016872  0.850314  0.692294  1
  Al  Al193  1  0.379268  0.212284  0.665519  1
  Al  Al194  1  0.350205  0.516981  0.692294  1
  Al  Al195  1  0.318411  0.819481  0.715303  1
  Al  Al196  1  0.683538  0.183648  0.692294  1
  Al  Al197  1  0.651744  0.486147  0.715303  1
  Al  Al198  1  0.985078  0.152814  0.715303  1
  Al  Al199  1  0.514855  0.848525  0.692496  1
  Al  Al200  1  0.848188  0.515192  0.692496  1
  Al  Al201  1  0.818671  0.818957  0.715549  1
  Al  Al202  1  0.181522  0.181858  0.692496  1
  Al  Al203  1  0.152004  0.485624  0.715549  1
  Al  Al204  1  0.213648  0.880642  0.665666  1
  Al  Al205  1  0.485337  0.152290  0.715549  1
  Al  Al206  1  0.546981  0.547309  0.665666  1
  Al  Al207  1  0.880315  0.213976  0.665666  1
  Al  Al208  1  0.545291  0.046252  0.665520  1
  Al  Al209  1  0.878625  0.712919  0.665520  1
  Al  Al210  1  0.849985  0.017205  0.692289  1
  Al  Al211  1  0.211958  0.379585  0.665520  1
  Al  Al212  1  0.183318  0.683872  0.692289  1
  Al  Al213  1  0.152521  0.985387  0.715299  1
  Al  Al214  1  0.516652  0.350539  0.692289  1
  Al  Al215  1  0.485854  0.652053  0.715299  1
  Al  Al216  1  0.819187  0.318720  0.715299  1
