# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.08916632
_cell_length_b   11.20355671
_cell_length_c   45.77530944
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.63035702
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti36 Al108'
_cell_volume   4943.36137263
_cell_formula_units_Z   36
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  0.039379  0.419707  0.333358  1
  Ti  Ti2  1  0.871599  0.582673  0.285108  1
  Ti  Ti3  1  0.289825  0.918320  0.334171  1
  Ti  Ti4  1  0.126365  0.080528  0.285171  1
  Ti  Ti5  1  0.709848  0.256902  0.383723  1
  Ti  Ti6  1  0.540649  0.419032  0.334509  1
  Ti  Ti7  1  0.959803  0.759025  0.385013  1
  Ti  Ti8  1  0.791999  0.922126  0.333569  1
  Ti  Ti9  1  0.379256  0.097278  0.434707  1
  Ti  Ti10  1  0.210028  0.260621  0.383451  1
  Ti  Ti11  1  0.629098  0.597292  0.434372  1
  Ti  Ti12  1  0.460548  0.760262  0.383884  1
  Ti  Ti13  1  0.048503  0.936161  0.484614  1
  Ti  Ti14  1  0.879267  0.097755  0.434287  1
  Ti  Ti15  1  0.298363  0.436000  0.484435  1
  Ti  Ti16  1  0.129112  0.597084  0.434510  1
  Ti  Ti17  1  0.717212  0.774041  0.534741  1
  Ti  Ti18  1  0.548321  0.935741  0.484702  1
  Ti  Ti19  1  0.967574  0.274442  0.534906  1
  Ti  Ti20  1  0.798069  0.435126  0.484819  1
  Ti  Ti21  1  0.386216  0.611914  0.585202  1
  Ti  Ti22  1  0.217248  0.773439  0.535095  1
  Ti  Ti23  1  0.636423  0.112167  0.585477  1
  Ti  Ti24  1  0.467374  0.273873  0.535013  1
  Ti  Ti25  1  0.055903  0.450127  0.636335  1
  Ti  Ti26  1  0.886378  0.611924  0.585130  1
  Ti  Ti27  1  0.305627  0.949235  0.635596  1
  Ti  Ti28  1  0.136749  0.113071  0.584832  1
  Ti  Ti29  1  0.724311  0.287777  0.686534  1
  Ti  Ti30  1  0.555303  0.451330  0.635369  1
  Ti  Ti31  1  0.972752  0.787051  0.684068  1
  Ti  Ti32  1  0.806575  0.953777  0.634964  1
  Ti  Ti33  1  0.376371  0.121799  0.732395  1
  Ti  Ti34  1  0.225121  0.289523  0.686347  1
  Ti  Ti35  1  0.655125  0.642958  0.733459  1
  Ti  Ti36  1  0.475449  0.787963  0.686488  1
  Al  Al37  1  0.125917  0.594180  0.287269  1
  Al  Al38  1  0.623400  0.584832  0.286559  1
  Al  Al39  1  0.375581  0.837099  0.286702  1
  Al  Al40  1  0.874639  0.833000  0.285656  1
  Al  Al41  1  0.618787  0.827478  0.287296  1
  Al  Al42  1  0.123270  0.833232  0.284810  1
  Al  Al43  1  0.543683  0.925522  0.334128  1
  Al  Al44  1  0.376672  0.085282  0.286254  1
  Al  Al45  1  0.791060  0.171459  0.332839  1
  Al  Al46  1  0.624244  0.337914  0.286350  1
  Al  Al47  1  0.541351  0.169305  0.334034  1
  Al  Al48  1  0.372704  0.329929  0.286544  1
  Al  Al49  1  0.791188  0.420467  0.334411  1
  Al  Al50  1  0.291315  0.422633  0.332827  1
  Al  Al51  1  0.039642  0.670941  0.335169  1
  Al  Al52  1  0.540229  0.669374  0.334593  1
  Al  Al53  1  0.293269  0.670125  0.334166  1
  Al  Al54  1  0.790499  0.670817  0.335018  1
  Al  Al55  1  0.210077  0.758897  0.384445  1
  Al  Al56  1  0.040945  0.919938  0.334982  1
  Al  Al57  1  0.458992  0.008960  0.384331  1
  Al  Al58  1  0.292155  0.169292  0.334962  1
  Al  Al59  1  0.210473  0.009286  0.384506  1
  Al  Al60  1  0.041469  0.172391  0.333009  1
  Al  Al61  1  0.460249  0.258845  0.384570  1
  Al  Al62  1  0.959804  0.258778  0.383858  1
  Al  Al63  1  0.710017  0.508044  0.384501  1
  Al  Al64  1  0.209140  0.509712  0.383850  1
  Al  Al65  1  0.960281  0.507960  0.384314  1
  Al  Al66  1  0.460058  0.509533  0.384168  1
  Al  Al67  1  0.879090  0.597040  0.434810  1
  Al  Al68  1  0.710402  0.760224  0.384154  1
  Al  Al69  1  0.129432  0.847485  0.434745  1
  Al  Al70  1  0.960180  0.010030  0.384036  1
  Al  Al71  1  0.879077  0.847867  0.434639  1
  Al  Al72  1  0.711316  0.009114  0.383939  1
  Al  Al73  1  0.129531  0.098180  0.434135  1
  Al  Al74  1  0.629171  0.097239  0.434358  1
  Al  Al75  1  0.378364  0.347232  0.434164  1
  Al  Al76  1  0.878333  0.347177  0.434304  1
  Al  Al77  1  0.629978  0.346878  0.434353  1
  Al  Al78  1  0.129683  0.347435  0.434106  1
  Al  Al79  1  0.548080  0.435281  0.484597  1
  Al  Al80  1  0.379298  0.597777  0.434168  1
  Al  Al81  1  0.797938  0.685559  0.484665  1
  Al  Al82  1  0.628641  0.847588  0.434327  1
  Al  Al83  1  0.548607  0.685718  0.484544  1
  Al  Al84  1  0.379737  0.847163  0.434452  1
  Al  Al85  1  0.798360  0.936075  0.484594  1
  Al  Al86  1  0.298311  0.935552  0.484894  1
  Al  Al87  1  0.048006  0.186116  0.484536  1
  Al  Al88  1  0.548012  0.185587  0.484825  1
  Al  Al89  1  0.298685  0.186045  0.484702  1
  Al  Al90  1  0.798703  0.185526  0.484659  1
  Al  Al91  1  0.217623  0.274594  0.534743  1
  Al  Al92  1  0.048169  0.435474  0.484629  1
  Al  Al93  1  0.466822  0.523956  0.534798  1
  Al  Al94  1  0.297904  0.685820  0.484712  1
  Al  Al95  1  0.217910  0.523812  0.534897  1
  Al  Al96  1  0.048600  0.685537  0.484817  1
  Al  Al97  1  0.467261  0.773792  0.534926  1
  Al  Al98  1  0.967392  0.774039  0.534875  1
  Al  Al99  1  0.716912  0.024317  0.534986  1
  Al  Al100  1  0.217176  0.023840  0.534865  1
  Al  Al101  1  0.967623  0.024260  0.534735  1
  Al  Al102  1  0.467847  0.023763  0.535100  1
  Al  Al103  1  0.886885  0.113319  0.584970  1
  Al  Al104  1  0.717440  0.273978  0.535179  1
  Al  Al105  1  0.135708  0.362745  0.585398  1
  Al  Al106  1  0.967002  0.523865  0.535015  1
  Al  Al107  1  0.887440  0.362343  0.585542  1
  Al  Al108  1  0.717549  0.523875  0.534925  1
  Al  Al109  1  0.136225  0.611354  0.585493  1
  Al  Al110  1  0.636067  0.611886  0.584915  1
  Al  Al111  1  0.386091  0.861878  0.585300  1
  Al  Al112  1  0.885937  0.862636  0.584806  1
  Al  Al113  1  0.636590  0.862070  0.585041  1
  Al  Al114  1  0.137140  0.862319  0.585104  1
  Al  Al115  1  0.555123  0.949503  0.635651  1
  Al  Al116  1  0.386377  0.112000  0.585348  1
  Al  Al117  1  0.804855  0.201678  0.635783  1
  Al  Al118  1  0.636063  0.362027  0.585339  1
  Al  Al119  1  0.555749  0.200362  0.635829  1
  Al  Al120  1  0.386794  0.362373  0.585137  1
  Al  Al121  1  0.805489  0.450205  0.635709  1
  Al  Al122  1  0.305407  0.450274  0.635625  1
  Al  Al123  1  0.055766  0.699041  0.635113  1
  Al  Al124  1  0.554670  0.701292  0.635362  1
  Al  Al125  1  0.306745  0.699707  0.635776  1
  Al  Al126  1  0.804297  0.700739  0.634642  1
  Al  Al127  1  0.223677  0.785646  0.685542  1
  Al  Al128  1  0.054226  0.948845  0.634236  1
  Al  Al129  1  0.473284  0.036223  0.685857  1
  Al  Al130  1  0.305371  0.201049  0.635229  1
  Al  Al131  1  0.218087  0.037186  0.683469  1
  Al  Al132  1  0.057606  0.201610  0.635411  1
  Al  Al133  1  0.476138  0.291323  0.685373  1
  Al  Al134  1  0.973347  0.286215  0.685683  1
  Al  Al135  1  0.723565  0.536734  0.685231  1
  Al  Al136  1  0.225025  0.538136  0.685799  1
  Al  Al137  1  0.974547  0.537105  0.685824  1
  Al  Al138  1  0.474660  0.538100  0.686066  1
  Al  Al139  1  0.892695  0.628902  0.732402  1
  Al  Al140  1  0.725850  0.791526  0.683629  1
  Al  Al141  1  0.140187  0.874141  0.731743  1
  Al  Al142  1  0.975284  0.039985  0.684656  1
  Al  Al143  1  0.899730  0.879237  0.731874  1
  Al  Al144  1  0.723712  0.037473  0.685403  1
