# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99485465
_cell_length_b   36.20598861
_cell_length_c   50.33177946
_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   7279.87090742
_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  1.003489  0.016168  0.321608  1
  Ti  Ti2  1  0.003489  0.697467  0.272494  1
  Ti  Ti3  1  0.003489  0.356349  0.296404  1
  Ti  Ti4  1  1.003489  0.975269  0.276110  1
  Ti  Ti5  1  0.003489  0.632880  0.299744  1
  Ti  Ti6  1  0.003489  0.292581  0.326159  1
  Ti  Ti7  1  1.003489  0.185749  0.309138  1
  Ti  Ti8  1  1.003489  0.844442  0.334294  1
  Ti  Ti9  1  0.003489  0.527426  0.284214  1
  Ti  Ti10  1  1.003489  0.121607  0.338463  1
  Ti  Ti11  1  1.003489  0.803306  0.288115  1
  Ti  Ti12  1  0.003489  0.462335  0.312891  1
  Ti  Ti13  1  1.003489  0.991720  0.398662  1
  Ti  Ti14  1  0.003489  0.673605  0.347797  1
  Ti  Ti15  1  0.003489  0.333170  0.373222  1
  Ti  Ti16  1  1.003489  0.950591  0.351633  1
  Ti  Ti17  1  0.003489  0.609615  0.377626  1
  Ti  Ti18  1  0.003489  0.268518  0.403103  1
  Ti  Ti19  1  1.003489  0.162361  0.385892  1
  Ti  Ti20  1  0.003489  0.821120  0.411814  1
  Ti  Ti21  1  0.003489  0.503332  0.360399  1
  Ti  Ti22  1  1.003489  0.097856  0.415790  1
  Ti  Ti23  1  1.003489  0.780371  0.365096  1
  Ti  Ti24  1  0.003489  0.439077  0.390211  1
  Ti  Ti25  1  1.003489  0.967989  0.475786  1
  Ti  Ti26  1  0.003489  0.650409  0.424866  1
  Ti  Ti27  1  0.003489  0.309321  0.450254  1
  Ti  Ti28  1  0.003489  0.927096  0.428644  1
  Ti  Ti29  1  0.003489  0.585925  0.454676  1
  Ti  Ti30  1  0.003489  0.244747  0.480100  1
  Ti  Ti31  1  1.003489  0.138640  0.462957  1
  Ti  Ti32  1  0.003489  0.797401  0.488946  1
  Ti  Ti33  1  0.003489  0.479858  0.437517  1
  Ti  Ti34  1  1.003489  0.074087  0.492845  1
  Ti  Ti35  1  0.003489  0.756522  0.441895  1
  Ti  Ti36  1  1.003489  0.415405  0.467396  1
  Ti  Ti37  1  1.003489  0.944366  0.552908  1
  Ti  Ti38  1  0.003489  0.626819  0.501932  1
  Ti  Ti39  1  1.003489  0.285563  0.527285  1
  Ti  Ti40  1  1.003489  0.903479  0.505869  1
  Ti  Ti41  1  0.003489  0.562289  0.531751  1
  Ti  Ti42  1  1.003489  0.221029  0.557136  1
  Ti  Ti43  1  1.003489  0.114922  0.540008  1
  Ti  Ti44  1  0.003489  0.773781  0.566196  1
  Ti  Ti45  1  1.003489  0.456194  0.514600  1
  Ti  Ti46  1  1.003489  0.050478  0.569926  1
  Ti  Ti47  1  0.003489  0.732916  0.519021  1
  Ti  Ti48  1  1.003489  0.391658  0.544447  1
  Ti  Ti49  1  1.003489  0.920466  0.629668  1
  Ti  Ti50  1  0.003489  0.603108  0.578966  1
  Ti  Ti51  1  0.003489  0.261857  0.604346  1
  Ti  Ti52  1  1.003489  0.879736  0.582999  1
  Ti  Ti53  1  0.003489  0.538564  0.608813  1
  Ti  Ti54  1  0.003489  0.197265  0.634130  1
  Ti  Ti55  1  1.003489  0.091295  0.617193  1
  Ti  Ti56  1  0.003489  0.750507  0.643480  1
  Ti  Ti57  1  1.003489  0.432442  0.591631  1
  Ti  Ti58  1  1.003489  0.027359  0.646992  1
  Ti  Ti59  1  0.003489  0.709292  0.596196  1
  Ti  Ti60  1  0.003489  0.367847  0.621514  1
  Ti  Ti61  1  1.003489  0.897606  0.706452  1
  Ti  Ti62  1  0.003489  0.579296  0.656190  1
  Ti  Ti63  1  0.003489  0.237809  0.681053  1
  Ti  Ti64  1  1.003489  0.856138  0.660527  1
  Ti  Ti65  1  0.003489  0.515174  0.685606  1
  Ti  Ti66  1  0.003489  0.173893  0.710763  1
  Ti  Ti67  1  1.003489  0.068122  0.695116  1
  Ti  Ti68  1  0.003489  0.724232  0.717816  1
  Ti  Ti69  1  0.003489  0.408478  0.668642  1
  Ti  Ti70  1  1.003489  0.003396  0.722253  1
  Ti  Ti71  1  0.003489  0.685062  0.673132  1
  Ti  Ti72  1  0.003489  0.344600  0.698624  1
  Al  Al73  1  0.003489  0.250822  0.280902  1
  Al  Al74  1  1.003489  0.909061  0.304566  1
  Al  Al75  1  0.003489  0.568659  0.330726  1
  Al  Al76  1  0.503489  0.239348  0.318256  1
  Al  Al77  1  0.503489  0.923668  0.269103  1
  Al  Al78  1  0.503489  0.580449  0.291114  1
  Al  Al79  1  0.503489  0.962985  0.314076  1
  Al  Al80  1  0.503489  0.620740  0.338746  1
  Al  Al81  1  0.503489  0.303710  0.288254  1
  Al  Al82  1  0.503489  0.027768  0.283723  1
  Al  Al83  1  0.503489  0.685580  0.309796  1
  Al  Al84  1  0.503489  0.345520  0.334880  1
  Al  Al85  1  1.003489  0.080635  0.292570  1
  Al  Al86  1  0.003489  0.739136  0.318613  1
  Al  Al87  1  0.003489  0.397976  0.343076  1
  Al  Al88  1  0.503489  0.068840  0.330121  1
  Al  Al89  1  0.503489  0.750568  0.279524  1
  Al  Al90  1  0.503489  0.409634  0.303224  1
  Al  Al91  1  0.503489  0.133218  0.300036  1
  Al  Al92  1  0.503489  0.791401  0.326496  1
  Al  Al93  1  0.503489  0.475811  0.276667  1
  Al  Al94  1  0.503489  0.199025  0.273617  1
  Al  Al95  1  0.503489  0.856121  0.295747  1
  Al  Al96  1  0.503489  0.515947  0.322468  1
  Al  Al97  1  0.003489  0.227361  0.355989  1
  Al  Al98  1  1.003489  0.885740  0.381510  1
  Al  Al99  1  0.003489  0.544679  0.407530  1
  Al  Al100  1  0.503489  0.215447  0.394502  1
  Al  Al101  1  0.503489  0.897519  0.342796  1
  Al  Al102  1  0.503489  0.556522  0.369109  1
  Al  Al103  1  0.503489  0.938607  0.390072  1
  Al  Al104  1  0.503489  0.597427  0.416123  1
  Al  Al105  1  0.503489  0.280211  0.364603  1
  Al  Al106  1  0.503489  0.003995  0.360217  1
  Al  Al107  1  0.503489  0.662469  0.386360  1
  Al  Al108  1  0.503489  0.321539  0.411785  1
  Al  Al109  1  1.003489  0.056835  0.368723  1
  Al  Al110  1  0.003489  0.715210  0.394817  1
  Al  Al111  1  0.003489  0.374267  0.420309  1
  Al  Al112  1  0.503489  0.044791  0.407234  1
  Al  Al113  1  0.503489  0.726955  0.356514  1
  Al  Al114  1  0.503489  0.386141  0.381737  1
  Al  Al115  1  0.503489  0.109427  0.377121  1
  Al  Al116  1  0.503489  0.768056  0.403400  1
  Al  Al117  1  0.503489  0.450343  0.351459  1
  Al  Al118  1  0.503489  0.174448  0.347499  1
  Al  Al119  1  0.503489  0.833375  0.373161  1
  Al  Al120  1  0.503489  0.491966  0.398988  1
  Al  Al121  1  0.003489  0.203553  0.433000  1
  Al  Al122  1  0.003489  0.862296  0.458839  1
  Al  Al123  1  0.003489  0.521068  0.484640  1
  Al  Al124  1  0.503489  0.191693  0.471524  1
  Al  Al125  1  0.503489  0.874110  0.420218  1
  Al  Al126  1  0.503489  0.532890  0.446093  1
  Al  Al127  1  0.503489  0.914991  0.467224  1
  Al  Al128  1  0.503489  0.573820  0.493186  1
  Al  Al129  1  0.503489  0.256315  0.441560  1
  Al  Al130  1  0.503489  0.980124  0.437258  1
  Al  Al131  1  0.503489  0.638920  0.463428  1
  Al  Al132  1  0.503489  0.297747  0.488806  1
  Al  Al133  1  1.003489  0.032889  0.445757  1
  Al  Al134  1  0.003489  0.691682  0.471934  1
  Al  Al135  1  1.003489  0.350490  0.497349  1
  Al  Al136  1  0.503489  0.021038  0.484302  1
  Al  Al137  1  0.503489  0.703463  0.433381  1
  Al  Al138  1  0.503489  0.362363  0.458833  1
  Al  Al139  1  0.503489  0.085639  0.454277  1
  Al  Al140  1  0.503489  0.744396  0.480409  1
  Al  Al141  1  0.503489  0.426920  0.428785  1
  Al  Al142  1  0.503489  0.150827  0.424462  1
  Al  Al143  1  0.503489  0.809571  0.450429  1
  Al  Al144  1  0.503489  0.468368  0.476099  1
  Al  Al145  1  1.003489  0.179830  0.510047  1
  Al  Al146  1  1.003489  0.838575  0.535975  1
  Al  Al147  1  0.003489  0.497381  0.561705  1
  Al  Al148  1  0.503489  0.167978  0.548562  1
  Al  Al149  1  0.503489  0.850440  0.497407  1
  Al  Al150  1  0.503489  0.509241  0.523177  1
  Al  Al151  1  0.503489  0.891307  0.544384  1
  Al  Al152  1  0.503489  0.550122  0.570250  1
  Al  Al153  1  0.503489  0.232571  0.518581  1
  Al  Al154  1  0.503489  0.956494  0.514396  1
  Al  Al155  1  0.503489  0.615294  0.540491  1
  Al  Al156  1  0.503489  0.274016  0.565845  1
  Al  Al157  1  1.003489  0.009214  0.522863  1
  Al  Al158  1  0.003489  0.668068  0.549056  1
  Al  Al159  1  1.003489  0.326742  0.574382  1
  Al  Al160  1  0.503489  0.997423  0.561424  1
  Al  Al161  1  0.503489  0.679867  0.510492  1
  Al  Al162  1  0.503489  0.338611  0.535863  1
  Al  Al163  1  0.503489  0.061938  0.531345  1
  Al  Al164  1  0.503489  0.720794  0.557572  1
  Al  Al165  1  0.503489  0.403213  0.505886  1
  Al  Al166  1  0.503489  0.127089  0.501519  1
  Al  Al167  1  0.503489  0.785897  0.527601  1
  Al  Al168  1  0.503489  0.444643  0.553155  1
  Al  Al169  1  1.003489  0.156096  0.587074  1
  Al  Al170  1  1.003489  0.815088  0.613307  1
  Al  Al171  1  0.003489  0.473598  0.638748  1
  Al  Al172  1  0.503489  0.144252  0.625605  1
  Al  Al173  1  0.503489  0.826757  0.574598  1
  Al  Al174  1  0.503489  0.485495  0.600213  1
  Al  Al175  1  0.503489  0.867436  0.621653  1
  Al  Al176  1  0.503489  0.526448  0.647220  1
  Al  Al177  1  0.503489  0.208867  0.595605  1
  Al  Al178  1  0.503489  0.932813  0.591391  1
  Al  Al179  1  0.503489  0.591501  0.617582  1
  Al  Al180  1  0.503489  0.250359  0.642884  1
  Al  Al181  1  1.003489  0.985682  0.599991  1
  Al  Al182  1  0.003489  0.644178  0.626043  1
  Al  Al183  1  0.003489  0.303032  0.651522  1
  Al  Al184  1  0.503489  0.973950  0.638261  1
  Al  Al185  1  0.503489  0.656201  0.587591  1
  Al  Al186  1  0.503489  0.314859  0.612908  1
  Al  Al187  1  0.503489  0.038450  0.608435  1
  Al  Al188  1  0.503489  0.697240  0.634680  1
  Al  Al189  1  0.503489  0.379447  0.582932  1
  Al  Al190  1  0.503489  0.103435  0.578614  1
  Al  Al191  1  0.503489  0.762335  0.604860  1
  Al  Al192  1  0.503489  0.420775  0.630161  1
  Al  Al193  1  0.003489  0.132330  0.664189  1
  Al  Al194  1  0.003489  0.791480  0.690685  1
  Al  Al195  1  0.003489  0.450132  0.713908  1
  Al  Al196  1  0.503489  0.120638  0.703750  1
  Al  Al197  1  0.503489  0.803374  0.652092  1
  Al  Al198  1  0.503489  0.461581  0.676567  1
  Al  Al199  1  0.503489  0.844888  0.698543  1
  Al  Al200  1  0.503489  0.501974  0.721147  1
  Al  Al201  1  0.503489  0.184793  0.672393  1
  Al  Al202  1  0.503489  0.909378  0.668168  1
  Al  Al203  1  0.503489  0.567723  0.694614  1
  Al  Al204  1  0.503489  0.226294  0.718915  1
  Al  Al205  1  1.003489  0.961816  0.676093  1
  Al  Al206  1  0.003489  0.620261  0.702051  1
  Al  Al207  1  0.003489  0.279081  0.725731  1
  Al  Al208  1  0.503489  0.950301  0.715139  1
  Al  Al209  1  0.503489  0.632181  0.664401  1
  Al  Al210  1  0.503489  0.291412  0.690043  1
  Al  Al211  1  0.503489  0.015410  0.684987  1
  Al  Al212  1  0.503489  0.672085  0.710801  1
  Al  Al213  1  0.503489  0.355569  0.659972  1
  Al  Al214  1  0.503489  0.080228  0.656101  1
  Al  Al215  1  0.503489  0.738916  0.681332  1
  Al  Al216  1  0.503489  0.396978  0.706663  1
