# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.15525609
_cell_length_b   14.21801985
_cell_length_c   45.63462233
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.90653073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti48 Al144'
_cell_volume   6657.90797837
_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  0.608490  0.328765  0.309979  1
  Ti  Ti2  1  0.108490  0.328765  0.309979  1
  Ti  Ti3  1  0.676260  0.693229  0.291904  1
  Ti  Ti4  1  0.540107  0.965540  0.328282  1
  Ti  Ti5  1  0.176260  0.693229  0.291904  1
  Ti  Ti6  1  0.040107  0.965540  0.328282  1
  Ti  Ti7  1  0.404569  0.236621  0.363942  1
  Ti  Ti8  1  0.904569  0.236621  0.363942  1
  Ti  Ti9  1  0.472674  0.600408  0.345994  1
  Ti  Ti10  1  0.335518  0.874726  0.383761  1
  Ti  Ti11  1  0.972674  0.600408  0.345994  1
  Ti  Ti12  1  0.835518  0.874726  0.383761  1
  Ti  Ti13  1  0.199719  0.146330  0.420728  1
  Ti  Ti14  1  0.699719  0.146330  0.420728  1
  Ti  Ti15  1  0.267870  0.510024  0.402281  1
  Ti  Ti16  1  0.131644  0.782483  0.439247  1
  Ti  Ti17  1  0.767870  0.510024  0.402281  1
  Ti  Ti18  1  0.631644  0.782483  0.439247  1
  Ti  Ti19  1  0.995083  0.055610  0.476307  1
  Ti  Ti20  1  0.495083  0.055610  0.476307  1
  Ti  Ti21  1  0.063567  0.418640  0.457510  1
  Ti  Ti22  1  0.927039  0.691702  0.494898  1
  Ti  Ti23  1  0.563567  0.418640  0.457510  1
  Ti  Ti24  1  0.427039  0.691702  0.494898  1
  Ti  Ti25  1  0.790879  0.964028  0.532096  1
  Ti  Ti26  1  0.290879  0.964028  0.532096  1
  Ti  Ti27  1  0.859080  0.327622  0.513394  1
  Ti  Ti28  1  0.722651  0.600487  0.550608  1
  Ti  Ti29  1  0.359080  0.327622  0.513394  1
  Ti  Ti30  1  0.222651  0.600487  0.550608  1
  Ti  Ti31  1  0.586195  0.873406  0.587660  1
  Ti  Ti32  1  0.086195  0.873406  0.587660  1
  Ti  Ti33  1  0.654451  0.236889  0.569118  1
  Ti  Ti34  1  0.518282  0.509235  0.605834  1
  Ti  Ti35  1  0.154451  0.236889  0.569118  1
  Ti  Ti36  1  0.018282  0.509235  0.605834  1
  Ti  Ti37  1  0.381709  0.782387  0.643939  1
  Ti  Ti38  1  0.881709  0.782387  0.643939  1
  Ti  Ti39  1  0.450513  0.144775  0.624918  1
  Ti  Ti40  1  0.313582  0.418643  0.662087  1
  Ti  Ti41  1  0.950513  0.144775  0.624918  1
  Ti  Ti42  1  0.813582  0.418643  0.662087  1
  Ti  Ti43  1  0.177541  0.690735  0.698121  1
  Ti  Ti44  1  0.677541  0.690735  0.698121  1
  Ti  Ti45  1  0.245584  0.054643  0.680562  1
  Ti  Ti46  1  0.108982  0.327838  0.715912  1
  Ti  Ti47  1  0.745584  0.054643  0.680562  1
  Ti  Ti48  1  0.608982  0.327838  0.715912  1
  Al  Al49  1  0.574610  0.146005  0.317917  1
  Al  Al50  1  0.074610  0.146005  0.317917  1
  Al  Al51  1  0.642509  0.510630  0.300307  1
  Al  Al52  1  0.710896  0.872637  0.284428  1
  Al  Al53  1  0.142509  0.510630  0.300307  1
  Al  Al54  1  0.210896  0.872637  0.284428  1
  Al  Al55  1  0.325134  0.146005  0.317917  1
  Al  Al56  1  0.825134  0.146005  0.317917  1
  Al  Al57  1  0.392608  0.510630  0.300307  1
  Al  Al58  1  0.462226  0.872632  0.284428  1
  Al  Al59  1  0.892608  0.510630  0.300307  1
  Al  Al60  1  0.962226  0.872632  0.284428  1
  Al  Al61  1  0.358587  0.328572  0.309303  1
  Al  Al62  1  0.858587  0.328572  0.309303  1
  Al  Al63  1  0.426459  0.692829  0.291371  1
  Al  Al64  1  0.289872  0.966012  0.328165  1
  Al  Al65  1  0.926459  0.692829  0.291371  1
  Al  Al66  1  0.789872  0.966012  0.328165  1
  Al  Al67  1  0.369506  0.056258  0.374276  1
  Al  Al68  1  0.869506  0.056258  0.374276  1
  Al  Al69  1  0.437656  0.419294  0.355802  1
  Al  Al70  1  0.506224  0.782927  0.337995  1
  Al  Al71  1  0.937656  0.419294  0.355802  1
  Al  Al72  1  0.006224  0.782927  0.337995  1
  Al  Al73  1  0.119996  0.056257  0.374276  1
  Al  Al74  1  0.619996  0.056257  0.374276  1
  Al  Al75  1  0.188805  0.419294  0.355802  1
  Al  Al76  1  0.256605  0.782927  0.337995  1
  Al  Al77  1  0.688805  0.419294  0.355802  1
  Al  Al78  1  0.756605  0.782927  0.337995  1
  Al  Al79  1  0.154723  0.236312  0.364889  1
  Al  Al80  1  0.654723  0.236312  0.364889  1
  Al  Al81  1  0.222740  0.600277  0.346755  1
  Al  Al82  1  0.085687  0.874387  0.383806  1
  Al  Al83  1  0.722740  0.600277  0.346755  1
  Al  Al84  1  0.585687  0.874387  0.383806  1
  Al  Al85  1  0.165381  0.964710  0.430073  1
  Al  Al86  1  0.665381  0.964710  0.430073  1
  Al  Al87  1  0.234490  0.327602  0.410991  1
  Al  Al88  1  0.302511  0.691744  0.392838  1
  Al  Al89  1  0.734490  0.327602  0.410991  1
  Al  Al90  1  0.802511  0.691744  0.392838  1
  Al  Al91  1  0.915678  0.964710  0.430073  1
  Al  Al92  1  0.415678  0.964710  0.430073  1
  Al  Al93  1  0.983675  0.327603  0.410991  1
  Al  Al94  1  0.051509  0.691744  0.392838  1
  Al  Al95  1  0.483675  0.327603  0.410991  1
  Al  Al96  1  0.551509  0.691744  0.392838  1
  Al  Al97  1  0.949507  0.146753  0.420352  1
  Al  Al98  1  0.449507  0.146753  0.420352  1
  Al  Al99  1  0.017878  0.510007  0.401925  1
  Al  Al100  1  0.881505  0.782761  0.439266  1
  Al  Al101  1  0.517878  0.510007  0.401925  1
  Al  Al102  1  0.381505  0.782761  0.439266  1
  Al  Al103  1  0.961209  0.873537  0.485649  1
  Al  Al104  1  0.461209  0.873537  0.485649  1
  Al  Al105  1  0.029228  0.237168  0.466967  1
  Al  Al106  1  0.097362  0.600751  0.448537  1
  Al  Al107  1  0.529228  0.237168  0.466967  1
  Al  Al108  1  0.597362  0.600751  0.448537  1
  Al  Al109  1  0.711032  0.873537  0.485649  1
  Al  Al110  1  0.211032  0.873537  0.485649  1
  Al  Al111  1  0.779380  0.237168  0.466967  1
  Al  Al112  1  0.847659  0.600751  0.448537  1
  Al  Al113  1  0.279380  0.237168  0.466967  1
  Al  Al114  1  0.347659  0.600751  0.448537  1
  Al  Al115  1  0.745221  0.055334  0.476421  1
  Al  Al116  1  0.245221  0.055334  0.476421  1
  Al  Al117  1  0.813599  0.418577  0.457726  1
  Al  Al118  1  0.677122  0.691536  0.494932  1
  Al  Al119  1  0.313599  0.418577  0.457726  1
  Al  Al120  1  0.177122  0.691536  0.494932  1
  Al  Al121  1  0.756732  0.782326  0.541339  1
  Al  Al122  1  0.256732  0.782326  0.541339  1
  Al  Al123  1  0.824845  0.145964  0.522747  1
  Al  Al124  1  0.893133  0.509581  0.504076  1
  Al  Al125  1  0.324845  0.145964  0.522747  1
  Al  Al126  1  0.393133  0.509581  0.504076  1
  Al  Al127  1  0.506729  0.782326  0.541339  1
  Al  Al128  1  0.006729  0.782326  0.541339  1
  Al  Al129  1  0.574975  0.145965  0.522747  1
  Al  Al130  1  0.643067  0.509581  0.504076  1
  Al  Al131  1  0.074975  0.145965  0.522747  1
  Al  Al132  1  0.143067  0.509581  0.504076  1
  Al  Al133  1  0.540755  0.964276  0.531980  1
  Al  Al134  1  0.040755  0.964276  0.531980  1
  Al  Al135  1  0.608991  0.327801  0.513327  1
  Al  Al136  1  0.472596  0.600597  0.550435  1
  Al  Al137  1  0.108991  0.327801  0.513327  1
  Al  Al138  1  0.972596  0.600597  0.550435  1
  Al  Al139  1  0.551790  0.691634  0.597050  1
  Al  Al140  1  0.051790  0.691634  0.597050  1
  Al  Al141  1  0.620485  0.054953  0.578420  1
  Al  Al142  1  0.688865  0.418419  0.559700  1
  Al  Al143  1  0.120485  0.054953  0.578420  1
  Al  Al144  1  0.188865  0.418419  0.559700  1
  Al  Al145  1  0.302373  0.691634  0.597050  1
  Al  Al146  1  0.802373  0.691634  0.597050  1
  Al  Al147  1  0.370356  0.054952  0.578420  1
  Al  Al148  1  0.438506  0.418420  0.559700  1
  Al  Al149  1  0.870356  0.054952  0.578420  1
  Al  Al150  1  0.938506  0.418420  0.559700  1
  Al  Al151  1  0.336359  0.873076  0.587931  1
  Al  Al152  1  0.836359  0.873076  0.587931  1
  Al  Al153  1  0.404608  0.236575  0.569185  1
  Al  Al154  1  0.268369  0.509059  0.606199  1
  Al  Al155  1  0.904608  0.236575  0.569185  1
  Al  Al156  1  0.768369  0.509059  0.606199  1
  Al  Al157  1  0.348337  0.599973  0.652282  1
  Al  Al158  1  0.848337  0.599973  0.652282  1
  Al  Al159  1  0.416305  0.963569  0.634286  1
  Al  Al160  1  0.484031  0.327211  0.615568  1
  Al  Al161  1  0.916305  0.963569  0.634286  1
  Al  Al162  1  0.984031  0.327211  0.615568  1
  Al  Al163  1  0.097497  0.599973  0.652282  1
  Al  Al164  1  0.597497  0.599973  0.652282  1
  Al  Al165  1  0.165929  0.963569  0.634286  1
  Al  Al166  1  0.234557  0.327211  0.615568  1
  Al  Al167  1  0.665929  0.963569  0.634286  1
  Al  Al168  1  0.734557  0.327211  0.615568  1
  Al  Al169  1  0.131569  0.782668  0.643151  1
  Al  Al170  1  0.631569  0.782668  0.643151  1
  Al  Al171  1  0.200390  0.145021  0.624690  1
  Al  Al172  1  0.063147  0.419511  0.661235  1
  Al  Al173  1  0.700390  0.145021  0.624690  1
  Al  Al174  1  0.563147  0.419511  0.661235  1
  Al  Al175  1  0.143751  0.509116  0.707798  1
  Al  Al176  1  0.643751  0.509116  0.707798  1
  Al  Al177  1  0.211522  0.872813  0.689615  1
  Al  Al178  1  0.280682  0.235602  0.670957  1
  Al  Al179  1  0.711522  0.872813  0.689615  1
  Al  Al180  1  0.780682  0.235602  0.670957  1
  Al  Al181  1  0.892946  0.509117  0.707798  1
  Al  Al182  1  0.392946  0.509117  0.707798  1
  Al  Al183  1  0.961481  0.872813  0.689615  1
  Al  Al184  1  0.029522  0.235601  0.670957  1
  Al  Al185  1  0.461481  0.872813  0.689615  1
  Al  Al186  1  0.529522  0.235601  0.670957  1
  Al  Al187  1  0.927430  0.690957  0.698690  1
  Al  Al188  1  0.427430  0.690957  0.698690  1
  Al  Al189  1  0.995046  0.055720  0.680668  1
  Al  Al190  1  0.859292  0.327219  0.715689  1
  Al  Al191  1  0.495046  0.055720  0.680668  1
  Al  Al192  1  0.359292  0.327219  0.715689  1
