# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82064245
_cell_length_b   8.81990707
_cell_length_c   48.54071400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti28 Al84'
_cell_volume   3700.03646111
_cell_formula_units_Z   28
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  0.928837  0.930031  0.328400  1
  Ti  Ti2  1  0.429548  0.429320  0.328400  1
  Ti  Ti3  1  0.514369  0.014860  0.295293  1
  Ti  Ti4  1  0.015554  0.516046  0.295307  1
  Ti  Ti5  1  0.762942  0.763418  0.395141  1
  Ti  Ti6  1  0.262952  0.263409  0.395141  1
  Ti  Ti7  1  0.346886  0.847356  0.361643  1
  Ti  Ti8  1  0.846834  0.347305  0.361105  1
  Ti  Ti9  1  0.595810  0.596003  0.461894  1
  Ti  Ti10  1  0.095553  0.096261  0.461894  1
  Ti  Ti11  1  0.179250  0.679709  0.428504  1
  Ti  Ti12  1  0.679363  0.179822  0.428581  1
  Ti  Ti13  1  0.428320  0.428944  0.528722  1
  Ti  Ti14  1  0.928509  0.928756  0.528722  1
  Ti  Ti15  1  0.012080  0.512524  0.495386  1
  Ti  Ti16  1  0.512064  0.012508  0.495390  1
  Ti  Ti17  1  0.261250  0.261691  0.595747  1
  Ti  Ti18  1  0.761268  0.761673  0.595747  1
  Ti  Ti19  1  0.844726  0.345155  0.562294  1
  Ti  Ti20  1  0.344681  0.845110  0.562246  1
  Ti  Ti21  1  0.093892  0.094213  0.662877  1
  Ti  Ti22  1  0.593803  0.594300  0.662877  1
  Ti  Ti23  1  0.677546  0.177957  0.628503  1
  Ti  Ti24  1  0.177299  0.677710  0.628835  1
  Ti  Ti25  1  0.925131  0.930448  0.727226  1
  Ti  Ti26  1  0.430072  0.425507  0.727227  1
  Ti  Ti27  1  0.509859  0.010265  0.696316  1
  Ti  Ti28  1  0.012046  0.512452  0.696455  1
  Al  Al29  1  0.056030  0.806637  0.280115  1
  Al  Al30  1  0.554197  0.304268  0.280323  1
  Al  Al31  1  0.475605  0.719949  0.312193  1
  Al  Al32  1  0.970605  0.222504  0.310882  1
  Al  Al33  1  0.763314  0.764031  0.294686  1
  Al  Al34  1  0.263543  0.263802  0.294686  1
  Al  Al35  1  0.345306  0.845809  0.266245  1
  Al  Al36  1  0.679805  0.180290  0.328820  1
  Al  Al37  1  0.803762  0.054691  0.280324  1
  Al  Al38  1  0.306130  0.556521  0.280116  1
  Al  Al39  1  0.219466  0.976089  0.312194  1
  Al  Al40  1  0.722022  0.471087  0.310883  1
  Al  Al41  1  0.887587  0.639233  0.344991  1
  Al  Al42  1  0.388008  0.138954  0.345102  1
  Al  Al43  1  0.305015  0.555264  0.378443  1
  Al  Al44  1  0.804999  0.055675  0.378483  1
  Al  Al45  1  0.596892  0.596467  0.361591  1
  Al  Al46  1  0.095995  0.097363  0.361591  1
  Al  Al47  1  0.180896  0.681380  0.328719  1
  Al  Al48  1  0.513015  0.013481  0.395167  1
  Al  Al49  1  0.638477  0.888485  0.345102  1
  Al  Al50  1  0.138755  0.388064  0.344990  1
  Al  Al51  1  0.054795  0.805484  0.378443  1
  Al  Al52  1  0.555205  0.305469  0.378483  1
  Al  Al53  1  0.721579  0.471204  0.411639  1
  Al  Al54  1  0.221036  0.971630  0.411779  1
  Al  Al55  1  0.137348  0.388020  0.445222  1
  Al  Al56  1  0.637495  0.887940  0.445259  1
  Al  Al57  1  0.429358  0.429760  0.428534  1
  Al  Al58  1  0.929302  0.929816  0.428534  1
  Al  Al59  1  0.012767  0.513233  0.394989  1
  Al  Al60  1  0.345700  0.846150  0.461925  1
  Al  Al61  1  0.471169  0.721497  0.411779  1
  Al  Al62  1  0.970742  0.222040  0.411640  1
  Al  Al63  1  0.887565  0.637803  0.445222  1
  Al  Al64  1  0.387486  0.137949  0.445259  1
  Al  Al65  1  0.553889  0.304328  0.478661  1
  Al  Al66  1  0.053918  0.804309  0.478621  1
  Al  Al67  1  0.970240  0.220730  0.512096  1
  Al  Al68  1  0.470268  0.720694  0.512065  1
  Al  Al69  1  0.261951  0.262443  0.495358  1
  Al  Al70  1  0.762000  0.762395  0.495358  1
  Al  Al71  1  0.845772  0.346222  0.461930  1
  Al  Al72  1  0.178448  0.678884  0.528766  1
  Al  Al73  1  0.303862  0.554365  0.478621  1
  Al  Al74  1  0.803880  0.054336  0.478661  1
  Al  Al75  1  0.720290  0.470680  0.512096  1
  Al  Al76  1  0.220255  0.970708  0.512065  1
  Al  Al77  1  0.386442  0.137076  0.545524  1
  Al  Al78  1  0.886542  0.637009  0.545543  1
  Al  Al79  1  0.803344  0.052946  0.578757  1
  Al  Al80  1  0.302971  0.553240  0.578845  1
  Al  Al81  1  0.094872  0.095272  0.562239  1
  Al  Al82  1  0.594843  0.595302  0.562239  1
  Al  Al83  1  0.678473  0.178909  0.528774  1
  Al  Al84  1  0.010863  0.511285  0.595703  1
  Al  Al85  1  0.136576  0.386974  0.545543  1
  Al  Al86  1  0.636643  0.886875  0.545524  1
  Al  Al87  1  0.552521  0.303769  0.578757  1
  Al  Al88  1  0.052815  0.803395  0.578845  1
  Al  Al89  1  0.219046  0.970045  0.612446  1
  Al  Al90  1  0.719250  0.470309  0.612486  1
  Al  Al91  1  0.635394  0.886060  0.645920  1
  Al  Al92  1  0.135737  0.385940  0.646026  1
  Al  Al93  1  0.928037  0.927961  0.629050  1
  Al  Al94  1  0.427548  0.428449  0.629051  1
  Al  Al95  1  0.510753  0.011175  0.595609  1
  Al  Al96  1  0.844554  0.344962  0.662529  1
  Al  Al97  1  0.969890  0.219669  0.612485  1
  Al  Al98  1  0.469627  0.719464  0.612446  1
  Al  Al99  1  0.385648  0.135807  0.645920  1
  Al  Al100  1  0.885528  0.636150  0.646026  1
  Al  Al101  1  0.054555  0.801097  0.678926  1
  Al  Al102  1  0.552911  0.300840  0.678131  1
  Al  Al103  1  0.466349  0.718680  0.711965  1
  Al  Al104  1  0.968833  0.220791  0.712292  1
  Al  Al105  1  0.758149  0.759539  0.696505  1
  Al  Al106  1  0.259134  0.258555  0.696506  1
  Al  Al107  1  0.344350  0.844758  0.662258  1
  Al  Al108  1  0.676806  0.177183  0.727069  1
  Al  Al109  1  0.800440  0.053309  0.678132  1
  Al  Al110  1  0.300695  0.554956  0.678927  1
  Al  Al111  1  0.218284  0.966744  0.711964  1
  Al  Al112  1  0.720394  0.469230  0.712291  1
