# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.38657670
_cell_length_b   8.91214237
_cell_length_c   47.57046395
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.01502826
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti36 Al108'
_cell_volume   5200.43375383
_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  0.828509  0.760229  0.299948  1
  Ti  Ti2  1  0.131375  0.701543  0.321818  1
  Ti  Ti3  1  0.436493  0.643156  0.346638  1
  Ti  Ti4  1  0.671026  0.289679  0.289002  1
  Ti  Ti5  1  0.978352  0.231877  0.310510  1
  Ti  Ti6  1  0.284534  0.169238  0.334367  1
  Ti  Ti7  1  0.742153  0.583755  0.369978  1
  Ti  Ti8  1  0.048633  0.523557  0.394793  1
  Ti  Ti9  1  0.353488  0.464279  0.418031  1
  Ti  Ti10  1  0.588403  0.111783  0.357485  1
  Ti  Ti11  1  0.896431  0.052355  0.382380  1
  Ti  Ti12  1  0.200762  0.994192  0.406296  1
  Ti  Ti13  1  0.659050  0.404351  0.441943  1
  Ti  Ti14  1  0.964471  0.345360  0.465939  1
  Ti  Ti15  1  0.270468  0.285472  0.489917  1
  Ti  Ti16  1  0.506573  0.934350  0.429990  1
  Ti  Ti17  1  0.811457  0.875405  0.453925  1
  Ti  Ti18  1  0.117661  0.815449  0.478023  1
  Ti  Ti19  1  0.575408  0.226374  0.513622  1
  Ti  Ti20  1  0.881545  0.166504  0.537716  1
  Ti  Ti21  1  0.186545  0.107652  0.561626  1
  Ti  Ti22  1  0.422805  0.756108  0.501764  1
  Ti  Ti23  1  0.728595  0.696186  0.525684  1
  Ti  Ti24  1  0.034162  0.637004  0.549612  1
  Ti  Ti25  1  0.492401  0.047696  0.585450  1
  Ti  Ti26  1  0.796884  0.989028  0.608972  1
  Ti  Ti27  1  0.104483  0.929469  0.633906  1
  Ti  Ti28  1  0.339473  0.577273  0.573630  1
  Ti  Ti29  1  0.644767  0.517935  0.597019  1
  Ti  Ti30  1  0.950678  0.457765  0.621867  1
  Ti  Ti31  1  0.409616  0.870993  0.656683  1
  Ti  Ti32  1  0.714861  0.808341  0.681187  1
  Ti  Ti33  1  0.020137  0.754468  0.703275  1
  Ti  Ti34  1  0.256501  0.400367  0.645263  1
  Ti  Ti35  1  0.560828  0.341339  0.670119  1
  Ti  Ti36  1  0.864182  0.278989  0.692213  1
  Al  Al37  1  0.630583  0.702464  0.322179  1
  Al  Al38  1  0.938480  0.643390  0.347427  1
  Al  Al39  1  0.325471  0.763140  0.300910  1
  Al  Al40  1  0.655805  0.995827  0.305468  1
  Al  Al41  1  0.958579  0.938560  0.328368  1
  Al  Al42  1  0.262488  0.877461  0.352822  1
  Al  Al43  1  0.763405  0.877674  0.352822  1
  Al  Al44  1  0.152054  0.997905  0.305713  1
  Al  Al45  1  0.457443  0.936238  0.327659  1
  Al  Al46  1  0.785761  0.169949  0.334995  1
  Al  Al47  1  0.171381  0.297303  0.290084  1
  Al  Al48  1  0.475193  0.230733  0.310388  1
  Al  Al49  1  0.803894  0.467406  0.316653  1
  Al  Al50  1  0.110700  0.407568  0.341459  1
  Al  Al51  1  0.501188  0.523799  0.295460  1
  Al  Al52  1  0.609245  0.407103  0.341546  1
  Al  Al53  1  0.998812  0.525801  0.295149  1
  Al  Al54  1  0.304764  0.467582  0.316806  1
  Al  Al55  1  0.547935  0.524846  0.394373  1
  Al  Al56  1  0.853115  0.464170  0.418011  1
  Al  Al57  1  0.241863  0.583758  0.370197  1
  Al  Al58  1  0.568416  0.819162  0.376141  1
  Al  Al59  1  0.874307  0.758797  0.400481  1
  Al  Al60  1  0.180127  0.700073  0.424380  1
  Al  Al61  1  0.680160  0.698881  0.423834  1
  Al  Al62  1  0.069899  0.817384  0.376014  1
  Al  Al63  1  0.374393  0.758598  0.400182  1
  Al  Al64  1  0.700369  0.994864  0.405895  1
  Al  Al65  1  0.089746  0.114330  0.358602  1
  Al  Al66  1  0.395473  0.052260  0.382150  1
  Al  Al67  1  0.721435  0.287932  0.388174  1
  Al  Al68  1  0.027154  0.229378  0.412418  1
  Al  Al69  1  0.415097  0.348187  0.364296  1
  Al  Al70  1  0.527407  0.228414  0.411605  1
  Al  Al71  1  0.916421  0.348160  0.364367  1
  Al  Al72  1  0.222447  0.287620  0.388085  1
  Al  Al73  1  0.464565  0.345130  0.465802  1
  Al  Al74  1  0.770189  0.285488  0.489824  1
  Al  Al75  1  0.159595  0.404212  0.442239  1
  Al  Al76  1  0.485355  0.640244  0.448120  1
  Al  Al77  1  0.790646  0.580824  0.471972  1
  Al  Al78  1  0.096573  0.521102  0.495986  1
  Al  Al79  1  0.596632  0.520460  0.495607  1
  Al  Al80  1  0.985429  0.639725  0.448142  1
  Al  Al81  1  0.291321  0.579742  0.471807  1
  Al  Al82  1  0.617354  0.815420  0.477868  1
  Al  Al83  1  0.006584  0.933818  0.430203  1
  Al  Al84  1  0.312004  0.875290  0.454026  1
  Al  Al85  1  0.637890  0.110642  0.459973  1
  Al  Al86  1  0.943629  0.050962  0.483999  1
  Al  Al87  1  0.332902  0.170031  0.436155  1
  Al  Al88  1  0.443998  0.050007  0.483682  1
  Al  Al89  1  0.832887  0.169154  0.435876  1
  Al  Al90  1  0.138433  0.109694  0.459957  1
  Al  Al91  1  0.381225  0.166548  0.537692  1
  Al  Al92  1  0.686353  0.108089  0.561399  1
  Al  Al93  1  0.075709  0.226438  0.513778  1
  Al  Al94  1  0.401831  0.461946  0.519856  1
  Al  Al95  1  0.707622  0.402024  0.543566  1
  Al  Al96  1  0.012803  0.343029  0.567874  1
  Al  Al97  1  0.512978  0.341770  0.567330  1
  Al  Al98  1  0.902382  0.460830  0.519639  1
  Al  Al99  1  0.207807  0.401426  0.543552  1
  Al  Al100  1  0.533662  0.636924  0.549428  1
  Al  Al101  1  0.922870  0.756124  0.501781  1
  Al  Al102  1  0.228629  0.696481  0.525813  1
  Al  Al103  1  0.554675  0.932044  0.531737  1
  Al  Al104  1  0.860362  0.872355  0.555606  1
  Al  Al105  1  0.249202  0.991634  0.507981  1
  Al  Al106  1  0.360287  0.871731  0.555475  1
  Al  Al107  1  0.749387  0.990775  0.507640  1
  Al  Al108  1  0.055194  0.931155  0.531650  1
  Al  Al109  1  0.297626  0.989184  0.609331  1
  Al  Al110  1  0.604007  0.927154  0.633077  1
  Al  Al111  1  0.992777  0.047207  0.585679  1
  Al  Al112  1  0.318615  0.283341  0.591650  1
  Al  Al113  1  0.622854  0.224839  0.615648  1
  Al  Al114  1  0.929578  0.163018  0.639144  1
  Al  Al115  1  0.430666  0.164625  0.639102  1
  Al  Al116  1  0.818915  0.282898  0.591256  1
  Al  Al117  1  0.124449  0.223366  0.615447  1
  Al  Al118  1  0.451110  0.458624  0.621584  1
  Al  Al119  1  0.840065  0.577375  0.573663  1
  Al  Al120  1  0.144867  0.517290  0.597403  1
  Al  Al121  1  0.471220  0.753535  0.603279  1
  Al  Al122  1  0.776697  0.693319  0.627357  1
  Al  Al123  1  0.165701  0.813264  0.579880  1
  Al  Al124  1  0.277746  0.693695  0.627303  1
  Al  Al125  1  0.665967  0.812053  0.579187  1
  Al  Al126  1  0.971817  0.752958  0.603256  1
  Al  Al127  1  0.217247  0.809103  0.681172  1
  Al  Al128  1  0.520322  0.748060  0.702171  1
  Al  Al129  1  0.908176  0.868225  0.655942  1
  Al  Al130  1  0.235606  0.106759  0.662938  1
  Al  Al131  1  0.543033  0.044399  0.686583  1
  Al  Al132  1  0.847902  0.984670  0.707324  1
  Al  Al133  1  0.349501  0.985163  0.707379  1
  Al  Al134  1  0.732879  0.104284  0.662470  1
  Al  Al135  1  0.042652  0.047419  0.686696  1
  Al  Al136  1  0.366311  0.278322  0.691350  1
  Al  Al137  1  0.754694  0.397993  0.644591  1
  Al  Al138  1  0.062266  0.338984  0.669706  1
  Al  Al139  1  0.388022  0.575538  0.675330  1
  Al  Al140  1  0.694506  0.515197  0.696861  1
  Al  Al141  1  0.082787  0.634912  0.650498  1
  Al  Al142  1  0.190986  0.518194  0.696585  1
  Al  Al143  1  0.582368  0.633674  0.650437  1
  Al  Al144  1  0.889347  0.573192  0.675455  1
