# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55417495
_cell_length_b   24.33262172
_cell_length_c   49.85590647
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.46820380
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti48 Al144'
_cell_volume   6694.17143367
_cell_formula_units_Z   48
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  0.930076  0.101008  0.289103  1
  Ti  Ti2  1  0.763996  0.432929  0.307028  1
  Ti  Ti3  1  0.601028  0.759053  0.325461  1
  Ti  Ti4  1  0.513174  0.934739  0.280533  1
  Ti  Ti5  1  0.347641  0.265831  0.298243  1
  Ti  Ti6  1  0.182330  0.596393  0.316676  1
  Ti  Ti7  1  0.436408  0.088337  0.343747  1
  Ti  Ti8  1  0.271982  0.417114  0.362029  1
  Ti  Ti9  1  0.107209  0.746711  0.381242  1
  Ti  Ti10  1  0.019250  0.922633  0.334166  1
  Ti  Ti11  1  0.853828  0.253478  0.352721  1
  Ti  Ti12  1  0.689480  0.582146  0.372187  1
  Ti  Ti13  1  0.942930  0.075305  0.399596  1
  Ti  Ti14  1  0.778480  0.404199  0.418222  1
  Ti  Ti15  1  0.613933  0.733315  0.437060  1
  Ti  Ti16  1  0.525228  0.910694  0.390671  1
  Ti  Ti17  1  0.360570  0.240027  0.408882  1
  Ti  Ti18  1  0.196257  0.568654  0.427778  1
  Ti  Ti19  1  0.449439  0.062322  0.455168  1
  Ti  Ti20  1  0.285038  0.391134  0.473890  1
  Ti  Ti21  1  0.120612  0.720001  0.492611  1
  Ti  Ti22  1  0.031684  0.897824  0.446022  1
  Ti  Ti23  1  0.867198  0.226812  0.464431  1
  Ti  Ti24  1  0.702887  0.555441  0.483404  1
  Ti  Ti25  1  0.956054  0.049135  0.510905  1
  Ti  Ti26  1  0.791593  0.378075  0.529805  1
  Ti  Ti27  1  0.627238  0.706791  0.548440  1
  Ti  Ti28  1  0.538346  0.884542  0.501843  1
  Ti  Ti29  1  0.373776  0.213700  0.520237  1
  Ti  Ti30  1  0.209453  0.542358  0.539208  1
  Ti  Ti31  1  0.462762  0.035762  0.566509  1
  Ti  Ti32  1  0.298176  0.364957  0.585449  1
  Ti  Ti33  1  0.133722  0.693867  0.603799  1
  Ti  Ti34  1  0.044988  0.871299  0.557423  1
  Ti  Ti35  1  0.880400  0.200500  0.575847  1
  Ti  Ti36  1  0.715981  0.529342  0.594817  1
  Ti  Ti37  1  0.969446  0.022439  0.622207  1
  Ti  Ti38  1  0.804643  0.352105  0.641656  1
  Ti  Ti39  1  0.639603  0.682131  0.660217  1
  Ti  Ti40  1  0.551596  0.858123  0.613300  1
  Ti  Ti41  1  0.387254  0.186850  0.631446  1
  Ti  Ti42  1  0.222754  0.515831  0.650857  1
  Ti  Ti43  1  0.476037  0.009272  0.678045  1
  Ti  Ti44  1  0.312697  0.336154  0.696556  1
  Ti  Ti45  1  0.145771  0.669850  0.713873  1
  Ti  Ti46  1  0.057735  0.845856  0.669031  1
  Ti  Ti47  1  0.894486  0.172441  0.686922  1
  Ti  Ti48  1  0.728684  0.504006  0.705303  1
  Al  Al49  1  0.429976  0.101209  0.289465  1
  Al  Al50  1  0.264718  0.431497  0.306725  1
  Al  Al51  1  0.100889  0.759325  0.325478  1
  Al  Al52  1  0.141850  0.177233  0.320510  1
  Al  Al53  1  0.469667  0.521659  0.286538  1
  Al  Al54  1  0.306298  0.846736  0.302340  1
  Al  Al55  1  0.642054  0.177238  0.320498  1
  Al  Al56  1  0.969682  0.521660  0.286535  1
  Al  Al57  1  0.808005  0.846747  0.302332  1
  Al  Al58  1  0.011573  0.937945  0.280395  1
  Al  Al59  1  0.847864  0.265391  0.298395  1
  Al  Al60  1  0.682355  0.596345  0.316626  1
  Al  Al61  1  0.723632  0.012270  0.311385  1
  Al  Al62  1  0.560715  0.342623  0.329186  1
  Al  Al63  1  0.888843  0.683642  0.295247  1
  Al  Al64  1  0.225231  0.012276  0.311375  1
  Al  Al65  1  0.057721  0.342632  0.329171  1
  Al  Al66  1  0.388617  0.683643  0.295243  1
  Al  Al67  1  0.936465  0.088218  0.344310  1
  Al  Al68  1  0.771698  0.417690  0.362553  1
  Al  Al69  1  0.607215  0.746699  0.381314  1
  Al  Al70  1  0.648352  0.164404  0.376180  1
  Al  Al71  1  0.978187  0.506956  0.340059  1
  Al  Al72  1  0.812521  0.834920  0.357994  1
  Al  Al73  1  0.148397  0.164408  0.376174  1
  Al  Al74  1  0.475896  0.506964  0.340054  1
  Al  Al75  1  0.313682  0.834924  0.357988  1
  Al  Al76  1  0.519164  0.922803  0.335390  1
  Al  Al77  1  0.353789  0.253552  0.353477  1
  Al  Al78  1  0.189352  0.582399  0.372229  1
  Al  Al79  1  0.230124  0.999164  0.366913  1
  Al  Al80  1  0.065604  0.328798  0.385414  1
  Al  Al81  1  0.395368  0.671026  0.349417  1
  Al  Al82  1  0.731861  0.999167  0.366907  1
  Al  Al83  1  0.566729  0.328805  0.385407  1
  Al  Al84  1  0.894698  0.671031  0.349410  1
  Al  Al85  1  0.442961  0.075244  0.399405  1
  Al  Al86  1  0.278503  0.404154  0.418009  1
  Al  Al87  1  0.113943  0.733293  0.436962  1
  Al  Al88  1  0.154888  0.151133  0.431946  1
  Al  Al89  1  0.483117  0.492904  0.395115  1
  Al  Al90  1  0.319419  0.822017  0.413776  1
  Al  Al91  1  0.655161  0.151138  0.431938  1
  Al  Al92  1  0.985105  0.492911  0.395109  1
  Al  Al93  1  0.819724  0.822023  0.413769  1
  Al  Al94  1  0.025231  0.910690  0.390175  1
  Al  Al95  1  0.860559  0.240047  0.408605  1
  Al  Al96  1  0.696288  0.568591  0.427738  1
  Al  Al97  1  0.737355  0.986589  0.422787  1
  Al  Al98  1  0.572562  0.315576  0.441334  1
  Al  Al99  1  0.901792  0.657753  0.404691  1
  Al  Al100  1  0.237229  0.986595  0.422779  1
  Al  Al101  1  0.073045  0.315581  0.441327  1
  Al  Al102  1  0.401599  0.657759  0.404684  1
  Al  Al103  1  0.949442  0.062316  0.455257  1
  Al  Al104  1  0.785023  0.391163  0.474005  1
  Al  Al105  1  0.620613  0.719998  0.492718  1
  Al  Al106  1  0.661406  0.138008  0.487691  1
  Al  Al107  1  0.990323  0.479819  0.450812  1
  Al  Al108  1  0.826319  0.808956  0.469421  1
  Al  Al109  1  0.161809  0.138014  0.487683  1
  Al  Al110  1  0.491042  0.479825  0.450804  1
  Al  Al111  1  0.325929  0.808961  0.469414  1
  Al  Al112  1  0.531727  0.897737  0.446232  1
  Al  Al113  1  0.367195  0.226817  0.464555  1
  Al  Al114  1  0.202874  0.555468  0.483459  1
  Al  Al115  1  0.243950  0.973436  0.478491  1
  Al  Al116  1  0.078852  0.302460  0.497106  1
  Al  Al117  1  0.408456  0.644325  0.460234  1
  Al  Al118  1  0.743828  0.973442  0.478484  1
  Al  Al119  1  0.579918  0.302465  0.497099  1
  Al  Al120  1  0.908414  0.644330  0.460227  1
  Al  Al121  1  0.456062  0.049118  0.510863  1
  Al  Al122  1  0.291602  0.378055  0.529682  1
  Al  Al123  1  0.127200  0.706866  0.548232  1
  Al  Al124  1  0.168175  0.124779  0.543362  1
  Al  Al125  1  0.496775  0.466716  0.506578  1
  Al  Al126  1  0.332936  0.795621  0.525064  1
  Al  Al127  1  0.668313  0.124785  0.543355  1
  Al  Al128  1  0.997744  0.466721  0.506570  1
  Al  Al129  1  0.832692  0.795626  0.525057  1
  Al  Al130  1  0.038337  0.884559  0.501737  1
  Al  Al131  1  0.873788  0.213675  0.520172  1
  Al  Al132  1  0.709462  0.542340  0.539100  1
  Al  Al133  1  0.750746  0.960191  0.534139  1
  Al  Al134  1  0.585575  0.289340  0.552852  1
  Al  Al135  1  0.914906  0.631145  0.515910  1
  Al  Al136  1  0.250319  0.960197  0.534132  1
  Al  Al137  1  0.086363  0.289345  0.552845  1
  Al  Al138  1  0.415189  0.631150  0.515903  1
  Al  Al139  1  0.962771  0.035745  0.566548  1
  Al  Al140  1  0.798162  0.364986  0.585674  1
  Al  Al141  1  0.633730  0.693850  0.604269  1
  Al  Al142  1  0.674970  0.111369  0.598872  1
  Al  Al143  1  0.003546  0.453660  0.562384  1
  Al  Al144  1  0.839079  0.782644  0.580748  1
  Al  Al145  1  0.174977  0.111375  0.598866  1
  Al  Al146  1  0.504076  0.453666  0.562376  1
  Al  Al147  1  0.339565  0.782649  0.580741  1
  Al  Al148  1  0.544977  0.871323  0.557522  1
  Al  Al149  1  0.380367  0.200566  0.575897  1
  Al  Al150  1  0.215932  0.529442  0.595065  1
  Al  Al151  1  0.257420  0.946882  0.589770  1
  Al  Al152  1  0.091546  0.276205  0.608565  1
  Al  Al153  1  0.421641  0.618014  0.571652  1
  Al  Al154  1  0.756997  0.946887  0.589763  1
  Al  Al155  1  0.593582  0.276212  0.608558  1
  Al  Al156  1  0.921630  0.618019  0.571644  1
  Al  Al157  1  0.469463  0.022405  0.622223  1
  Al  Al158  1  0.304923  0.351538  0.641098  1
  Al  Al159  1  0.139698  0.681942  0.659038  1
  Al  Al160  1  0.182430  0.097783  0.654173  1
  Al  Al161  1  0.509925  0.440429  0.618243  1
  Al  Al162  1  0.344944  0.769868  0.636465  1
  Al  Al163  1  0.681151  0.097787  0.654167  1
  Al  Al164  1  0.010979  0.440435  0.618236  1
  Al  Al165  1  0.846513  0.769872  0.636458  1
  Al  Al166  1  0.051530  0.858253  0.613207  1
  Al  Al167  1  0.887417  0.186526  0.631389  1
  Al  Al168  1  0.722809  0.515728  0.650135  1
  Al  Al169  1  0.763382  0.934036  0.645191  1
  Al  Al170  1  0.600974  0.262055  0.663556  1
  Al  Al171  1  0.927323  0.605253  0.627590  1
  Al  Al172  1  0.263909  0.934040  0.645184  1
  Al  Al173  1  0.098390  0.262063  0.663551  1
  Al  Al174  1  0.428744  0.605257  0.627584  1
  Al  Al175  1  0.976015  0.009313  0.677973  1
  Al  Al176  1  0.811973  0.337589  0.696910  1
  Al  Al177  1  0.647360  0.666669  0.713980  1
  Al  Al178  1  0.688284  0.084894  0.708190  1
  Al  Al179  1  0.018782  0.426699  0.674531  1
  Al  Al180  1  0.851033  0.757949  0.692082  1
  Al  Al181  1  0.188179  0.084894  0.708186  1
  Al  Al182  1  0.515923  0.426709  0.674516  1
  Al  Al183  1  0.352429  0.757960  0.692075  1
  Al  Al184  1  0.557926  0.845482  0.669056  1
  Al  Al185  1  0.394441  0.172528  0.686993  1
  Al  Al186  1  0.228571  0.504226  0.705163  1
  Al  Al187  1  0.269907  0.921585  0.699159  1
  Al  Al188  1  0.107035  0.247338  0.717014  1
  Al  Al189  1  0.433660  0.592470  0.682937  1
  Al  Al190  1  0.769824  0.921586  0.699155  1
  Al  Al191  1  0.607085  0.247339  0.717011  1
  Al  Al192  1  0.935225  0.592477  0.682926  1
