# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.75873969
_cell_length_b   12.64408939
_cell_length_c   48.94791538
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti72 Al144'
_cell_volume   7277.50536565
_cell_formula_units_Z   72
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  0.671618  0.610091  0.311228  1
  Ti  Ti2  1  0.670338  0.910858  0.337393  1
  Ti  Ti3  1  0.670456  0.308160  0.286748  1
  Ti  Ti4  1  0.832973  0.662106  0.275317  1
  Ti  Ti5  1  0.837481  0.958305  0.298749  1
  Ti  Ti6  1  0.836433  0.260870  0.324584  1
  Ti  Ti7  1  0.174983  0.662106  0.275317  1
  Ti  Ti8  1  0.170474  0.958305  0.298749  1
  Ti  Ti9  1  0.171523  0.260870  0.324584  1
  Ti  Ti10  1  0.336338  0.610091  0.311228  1
  Ti  Ti11  1  0.337618  0.910858  0.337393  1
  Ti  Ti12  1  0.337500  0.308160  0.286748  1
  Ti  Ti13  1  0.670925  0.512631  0.388651  1
  Ti  Ti14  1  0.671107  0.813367  0.414407  1
  Ti  Ti15  1  0.671673  0.211912  0.363044  1
  Ti  Ti16  1  0.836840  0.560461  0.349717  1
  Ti  Ti17  1  0.836786  0.862834  0.376217  1
  Ti  Ti18  1  0.836980  0.163147  0.401557  1
  Ti  Ti19  1  0.171116  0.560461  0.349717  1
  Ti  Ti20  1  0.171170  0.862834  0.376217  1
  Ti  Ti21  1  0.170976  0.163147  0.401557  1
  Ti  Ti22  1  0.337031  0.512631  0.388651  1
  Ti  Ti23  1  0.336849  0.813367  0.414407  1
  Ti  Ti24  1  0.336283  0.211912  0.363044  1
  Ti  Ti25  1  0.671078  0.415225  0.465829  1
  Ti  Ti26  1  0.671049  0.715941  0.491490  1
  Ti  Ti27  1  0.670973  0.114501  0.440142  1
  Ti  Ti28  1  0.837059  0.463979  0.427224  1
  Ti  Ti29  1  0.836836  0.764560  0.452910  1
  Ti  Ti30  1  0.836905  0.065718  0.478719  1
  Ti  Ti31  1  0.170897  0.463979  0.427224  1
  Ti  Ti32  1  0.171120  0.764560  0.452910  1
  Ti  Ti33  1  0.171051  0.065718  0.478719  1
  Ti  Ti34  1  0.336878  0.415225  0.465829  1
  Ti  Ti35  1  0.336907  0.715941  0.491490  1
  Ti  Ti36  1  0.336983  0.114501  0.440142  1
  Ti  Ti37  1  0.671120  0.317888  0.542972  1
  Ti  Ti38  1  0.670897  0.618469  0.568658  1
  Ti  Ti39  1  0.671051  0.016730  0.517164  1
  Ti  Ti40  1  0.836907  0.366507  0.504393  1
  Ti  Ti41  1  0.836878  0.667223  0.530053  1
  Ti  Ti42  1  0.836983  0.967947  0.555740  1
  Ti  Ti43  1  0.171049  0.366507  0.504393  1
  Ti  Ti44  1  0.171078  0.667223  0.530053  1
  Ti  Ti45  1  0.170973  0.967947  0.555740  1
  Ti  Ti46  1  0.336836  0.317888  0.542972  1
  Ti  Ti47  1  0.337059  0.618469  0.568658  1
  Ti  Ti48  1  0.336905  0.016730  0.517164  1
  Ti  Ti49  1  0.671170  0.219614  0.619666  1
  Ti  Ti50  1  0.671116  0.521987  0.646166  1
  Ti  Ti51  1  0.670976  0.919301  0.594325  1
  Ti  Ti52  1  0.836849  0.269081  0.581475  1
  Ti  Ti53  1  0.837031  0.569817  0.607232  1
  Ti  Ti54  1  0.836283  0.870536  0.632839  1
  Ti  Ti55  1  0.171107  0.269081  0.581475  1
  Ti  Ti56  1  0.170925  0.569817  0.607232  1
  Ti  Ti57  1  0.171673  0.870536  0.632839  1
  Ti  Ti58  1  0.336786  0.219614  0.619666  1
  Ti  Ti59  1  0.336840  0.521987  0.646166  1
  Ti  Ti60  1  0.336980  0.919301  0.594325  1
  Ti  Ti61  1  0.670474  0.124143  0.697133  1
  Ti  Ti62  1  0.674983  0.420342  0.720565  1
  Ti  Ti63  1  0.671523  0.821578  0.671298  1
  Ti  Ti64  1  0.837618  0.171590  0.658490  1
  Ti  Ti65  1  0.836338  0.472357  0.684655  1
  Ti  Ti66  1  0.837500  0.774288  0.709134  1
  Ti  Ti67  1  0.170338  0.171590  0.658490  1
  Ti  Ti68  1  0.171618  0.472357  0.684655  1
  Ti  Ti69  1  0.170456  0.774288  0.709134  1
  Ti  Ti70  1  0.337481  0.124143  0.697133  1
  Ti  Ti71  1  0.332973  0.420342  0.720565  1
  Ti  Ti72  1  0.336433  0.821578  0.671298  1
  Al  Al73  1  0.003978  0.609024  0.311618  1
  Al  Al74  1  0.003978  0.911230  0.337571  1
  Al  Al75  1  0.003978  0.306705  0.287184  1
  Al  Al76  1  0.003978  0.810105  0.285879  1
  Al  Al77  1  0.003978  0.109529  0.311632  1
  Al  Al78  1  0.003978  0.410665  0.336960  1
  Al  Al79  1  0.838237  0.761677  0.325516  1
  Al  Al80  1  0.835284  0.157633  0.275794  1
  Al  Al81  1  0.837102  0.459076  0.298077  1
  Al  Al82  1  0.668473  0.811711  0.286731  1
  Al  Al83  1  0.670191  0.108703  0.312025  1
  Al  Al84  1  0.669154  0.411607  0.337326  1
  Al  Al85  1  0.503978  0.660853  0.275378  1
  Al  Al86  1  0.503978  0.960663  0.299154  1
  Al  Al87  1  0.503978  0.261913  0.325298  1
  Al  Al88  1  0.503978  0.760344  0.324927  1
  Al  Al89  1  0.503978  0.161253  0.276177  1
  Al  Al90  1  0.503978  0.461314  0.297234  1
  Al  Al91  1  0.339483  0.811711  0.286731  1
  Al  Al92  1  0.337765  0.108703  0.312025  1
  Al  Al93  1  0.338801  0.411607  0.337326  1
  Al  Al94  1  0.169719  0.761677  0.325516  1
  Al  Al95  1  0.172671  0.157633  0.275794  1
  Al  Al96  1  0.170854  0.459076  0.298077  1
  Al  Al97  1  0.003978  0.512581  0.388499  1
  Al  Al98  1  0.003978  0.813392  0.414507  1
  Al  Al99  1  0.003978  0.211637  0.362896  1
  Al  Al100  1  0.003978  0.711366  0.363146  1
  Al  Al101  1  0.003978  0.012954  0.388824  1
  Al  Al102  1  0.003978  0.313530  0.414385  1
  Al  Al103  1  0.837889  0.662738  0.401381  1
  Al  Al104  1  0.837909  0.061158  0.350133  1
  Al  Al105  1  0.838172  0.362451  0.375846  1
  Al  Al106  1  0.670363  0.711420  0.362924  1
  Al  Al107  1  0.669773  0.012868  0.388770  1
  Al  Al108  1  0.670169  0.313606  0.414432  1
  Al  Al109  1  0.503978  0.561202  0.349863  1
  Al  Al110  1  0.503978  0.862260  0.375972  1
  Al  Al111  1  0.503978  0.163305  0.401555  1
  Al  Al112  1  0.503978  0.663053  0.401460  1
  Al  Al113  1  0.503978  0.061778  0.350217  1
  Al  Al114  1  0.503978  0.362149  0.376009  1
  Al  Al115  1  0.337593  0.711420  0.362924  1
  Al  Al116  1  0.338183  0.012868  0.388770  1
  Al  Al117  1  0.337786  0.313606  0.414432  1
  Al  Al118  1  0.170066  0.662738  0.401381  1
  Al  Al119  1  0.170046  0.061158  0.350133  1
  Al  Al120  1  0.169784  0.362451  0.375846  1
  Al  Al121  1  0.003978  0.415189  0.465815  1
  Al  Al122  1  0.003978  0.715933  0.491481  1
  Al  Al123  1  0.003978  0.114513  0.440164  1
  Al  Al124  1  0.003978  0.614322  0.440035  1
  Al  Al125  1  0.003978  0.915110  0.465844  1
  Al  Al126  1  0.003978  0.216116  0.491552  1
  Al  Al127  1  0.837977  0.565557  0.478648  1
  Al  Al128  1  0.837848  0.964155  0.427417  1
  Al  Al129  1  0.837951  0.264842  0.452976  1
  Al  Al130  1  0.670013  0.614219  0.440070  1
  Al  Al131  1  0.670073  0.915142  0.465794  1
  Al  Al132  1  0.670017  0.216120  0.491554  1
  Al  Al133  1  0.503978  0.464003  0.427268  1
  Al  Al134  1  0.503978  0.764637  0.452936  1
  Al  Al135  1  0.503978  0.065633  0.478665  1
  Al  Al136  1  0.503978  0.565576  0.478660  1
  Al  Al137  1  0.503978  0.963893  0.427307  1
  Al  Al138  1  0.503978  0.264904  0.452983  1
  Al  Al139  1  0.337943  0.614219  0.440070  1
  Al  Al140  1  0.337882  0.915142  0.465794  1
  Al  Al141  1  0.337939  0.216120  0.491554  1
  Al  Al142  1  0.169979  0.565557  0.478648  1
  Al  Al143  1  0.170107  0.964155  0.427417  1
  Al  Al144  1  0.170005  0.264842  0.452976  1
  Al  Al145  1  0.003978  0.317811  0.542946  1
  Al  Al146  1  0.003978  0.618445  0.568615  1
  Al  Al147  1  0.003978  0.016815  0.517218  1
  Al  Al148  1  0.003978  0.516872  0.517222  1
  Al  Al149  1  0.003978  0.817544  0.542900  1
  Al  Al150  1  0.003978  0.118555  0.568576  1
  Al  Al151  1  0.837943  0.468229  0.555813  1
  Al  Al152  1  0.837939  0.866328  0.504329  1
  Al  Al153  1  0.837882  0.167306  0.530088  1
  Al  Al154  1  0.669979  0.516891  0.517235  1
  Al  Al155  1  0.670005  0.817606  0.542907  1
  Al  Al156  1  0.670107  0.118293  0.568465  1
  Al  Al157  1  0.503978  0.366515  0.504401  1
  Al  Al158  1  0.503978  0.667259  0.530067  1
  Al  Al159  1  0.503978  0.967935  0.555719  1
  Al  Al160  1  0.503978  0.468126  0.555848  1
  Al  Al161  1  0.503978  0.866332  0.504331  1
  Al  Al162  1  0.503978  0.167338  0.530039  1
  Al  Al163  1  0.337977  0.516891  0.517235  1
  Al  Al164  1  0.337951  0.817606  0.542907  1
  Al  Al165  1  0.337848  0.118293  0.568465  1
  Al  Al166  1  0.170013  0.468229  0.555813  1
  Al  Al167  1  0.170017  0.866328  0.504329  1
  Al  Al168  1  0.170073  0.167306  0.530088  1
  Al  Al169  1  0.003978  0.220188  0.619910  1
  Al  Al170  1  0.003978  0.521246  0.646020  1
  Al  Al171  1  0.003978  0.919143  0.594328  1
  Al  Al172  1  0.003978  0.419396  0.594422  1
  Al  Al173  1  0.003978  0.720299  0.619874  1
  Al  Al174  1  0.003978  0.020670  0.645665  1
  Al  Al175  1  0.837593  0.371028  0.632959  1
  Al  Al176  1  0.837786  0.768842  0.581451  1
  Al  Al177  1  0.838183  0.069580  0.607112  1
  Al  Al178  1  0.670066  0.419710  0.594501  1
  Al  Al179  1  0.669784  0.719997  0.620036  1
  Al  Al180  1  0.670046  0.021290  0.645749  1
  Al  Al181  1  0.503978  0.269056  0.581376  1
  Al  Al182  1  0.503978  0.569867  0.607383  1
  Al  Al183  1  0.503978  0.870811  0.632987  1
  Al  Al184  1  0.503978  0.371082  0.632736  1
  Al  Al185  1  0.503978  0.768918  0.581498  1
  Al  Al186  1  0.503978  0.069494  0.607058  1
  Al  Al187  1  0.337889  0.419710  0.594501  1
  Al  Al188  1  0.338172  0.719997  0.620036  1
  Al  Al189  1  0.337909  0.021290  0.645749  1
  Al  Al190  1  0.170363  0.371028  0.632959  1
  Al  Al191  1  0.170169  0.768842  0.581451  1
  Al  Al192  1  0.169773  0.069580  0.607112  1
  Al  Al193  1  0.003978  0.121785  0.696728  1
  Al  Al194  1  0.003978  0.421595  0.720505  1
  Al  Al195  1  0.003978  0.820535  0.670585  1
  Al  Al196  1  0.003978  0.322104  0.670955  1
  Al  Al197  1  0.003978  0.621134  0.698649  1
  Al  Al198  1  0.003978  0.921195  0.719706  1
  Al  Al199  1  0.839483  0.270737  0.709151  1
  Al  Al200  1  0.838801  0.670841  0.658557  1
  Al  Al201  1  0.837765  0.973745  0.683857  1
  Al  Al202  1  0.669719  0.320771  0.670366  1
  Al  Al203  1  0.670854  0.623372  0.697805  1
  Al  Al204  1  0.672671  0.924815  0.720089  1
  Al  Al205  1  0.503978  0.171218  0.658312  1
  Al  Al206  1  0.503978  0.473424  0.684264  1
  Al  Al207  1  0.503978  0.775744  0.708698  1
  Al  Al208  1  0.503978  0.272343  0.710004  1
  Al  Al209  1  0.503978  0.671783  0.658923  1
  Al  Al210  1  0.503978  0.972919  0.684250  1
  Al  Al211  1  0.338237  0.320771  0.670366  1
  Al  Al212  1  0.337102  0.623372  0.697805  1
  Al  Al213  1  0.335284  0.924815  0.720089  1
  Al  Al214  1  0.168473  0.270737  0.709151  1
  Al  Al215  1  0.169154  0.670841  0.658557  1
  Al  Al216  1  0.170191  0.973745  0.683857  1
