# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.41742595
_cell_length_b   12.64088644
_cell_length_c   46.59207615
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.36872969
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti72 Al144'
_cell_volume   7278.13639514
_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  0.338363  0.682457  0.282424  1
  Ti  Ti2  1  0.308398  0.986512  0.305316  1
  Ti  Ti3  1  0.276726  0.289592  0.331868  1
  Ti  Ti4  1  0.441669  0.622945  0.331742  1
  Ti  Ti5  1  0.504806  0.016187  0.281758  1
  Ti  Ti6  1  0.473520  0.318951  0.305883  1
  Ti  Ti7  1  0.838363  0.682457  0.282424  1
  Ti  Ti8  1  0.808398  0.986512  0.305316  1
  Ti  Ti9  1  0.776726  0.289592  0.331868  1
  Ti  Ti10  1  0.941669  0.622945  0.331742  1
  Ti  Ti11  1  0.004806  0.016187  0.281758  1
  Ti  Ti12  1  0.973520  0.318951  0.305883  1
  Ti  Ti13  1  0.245629  0.594025  0.356553  1
  Ti  Ti14  1  0.215884  0.898094  0.383523  1
  Ti  Ti15  1  0.185426  0.201786  0.408701  1
  Ti  Ti16  1  0.351138  0.534964  0.408600  1
  Ti  Ti17  1  0.412765  0.927378  0.357085  1
  Ti  Ti18  1  0.381499  0.231511  0.383301  1
  Ti  Ti19  1  0.745629  0.594025  0.356553  1
  Ti  Ti20  1  0.715884  0.898094  0.383523  1
  Ti  Ti21  1  0.685426  0.201786  0.408701  1
  Ti  Ti22  1  0.851138  0.534964  0.408600  1
  Ti  Ti23  1  0.912765  0.927378  0.357085  1
  Ti  Ti24  1  0.881499  0.231511  0.383301  1
  Ti  Ti25  1  0.154686  0.505597  0.434449  1
  Ti  Ti26  1  0.124208  0.809216  0.460025  1
  Ti  Ti27  1  0.093624  0.113411  0.486002  1
  Ti  Ti28  1  0.259575  0.446531  0.485976  1
  Ti  Ti29  1  0.320569  0.838752  0.434568  1
  Ti  Ti30  1  0.290214  0.142739  0.460213  1
  Ti  Ti31  1  0.654686  0.505597  0.434449  1
  Ti  Ti32  1  0.624208  0.809216  0.460025  1
  Ti  Ti33  1  0.593624  0.113411  0.486002  1
  Ti  Ti34  1  0.759575  0.446531  0.485976  1
  Ti  Ti35  1  0.820569  0.838752  0.434568  1
  Ti  Ti36  1  0.790214  0.142739  0.460213  1
  Ti  Ti37  1  0.063165  0.417027  0.511531  1
  Ti  Ti38  1  0.032526  0.720818  0.537294  1
  Ti  Ti39  1  1.002171  0.024806  0.562939  1
  Ti  Ti40  1  0.168054  0.357961  0.563058  1
  Ti  Ti41  1  0.229116  0.750147  0.511505  1
  Ti  Ti42  1  0.198532  0.054342  0.537482  1
  Ti  Ti43  1  0.563165  0.417027  0.511531  1
  Ti  Ti44  1  0.532526  0.720818  0.537294  1
  Ti  Ti45  1  0.502171  0.024806  0.562939  1
  Ti  Ti46  1  0.668054  0.357961  0.563058  1
  Ti  Ti47  1  0.729116  0.750147  0.511505  1
  Ti  Ti48  1  0.698532  0.054342  0.537482  1
  Ti  Ti49  1  0.971602  0.328594  0.588907  1
  Ti  Ti50  1  0.941241  0.632047  0.614206  1
  Ti  Ti51  1  0.909975  0.936180  0.640422  1
  Ti  Ti52  1  0.077111  0.269533  0.640954  1
  Ti  Ti53  1  0.137314  0.661772  0.588806  1
  Ti  Ti54  1  0.106856  0.965464  0.613984  1
  Ti  Ti55  1  0.471602  0.328594  0.588907  1
  Ti  Ti56  1  0.441241  0.632047  0.614206  1
  Ti  Ti57  1  0.409975  0.936180  0.640422  1
  Ti  Ti58  1  0.577111  0.269533  0.640954  1
  Ti  Ti59  1  0.637314  0.661772  0.588806  1
  Ti  Ti60  1  0.606856  0.965464  0.613984  1
  Ti  Ti61  1  0.881071  0.240613  0.665766  1
  Ti  Ti62  1  0.849220  0.544606  0.691624  1
  Ti  Ti63  1  0.817934  0.847370  0.715750  1
  Ti  Ti64  1  0.984377  0.181100  0.715083  1
  Ti  Ti65  1  0.046014  0.573966  0.665639  1
  Ti  Ti66  1  0.014342  0.877046  0.692191  1
  Ti  Ti67  1  0.381071  0.240613  0.665766  1
  Ti  Ti68  1  0.349220  0.544606  0.691624  1
  Ti  Ti69  1  0.317934  0.847370  0.715750  1
  Ti  Ti70  1  0.484377  0.181100  0.715083  1
  Ti  Ti71  1  0.546014  0.573966  0.665639  1
  Ti  Ti72  1  0.514342  0.877046  0.692191  1
  Al  Al73  1  0.637622  0.651822  0.305242  1
  Al  Al74  1  0.611825  0.957814  0.332389  1
  Al  Al75  1  0.670601  0.349703  0.282456  1
  Al  Al76  1  0.672744  0.850430  0.282232  1
  Al  Al77  1  0.641584  0.153946  0.305046  1
  Al  Al78  1  0.609063  0.456313  0.332021  1
  Al  Al79  1  0.474575  0.819560  0.305890  1
  Al  Al80  1  0.444189  0.123926  0.332397  1
  Al  Al81  1  0.501973  0.514892  0.282349  1
  Al  Al82  1  0.275399  0.791639  0.332340  1
  Al  Al83  1  0.339973  0.182599  0.281724  1
  Al  Al84  1  0.305463  0.484668  0.305463  1
  Al  Al85  1  0.137622  0.651822  0.305242  1
  Al  Al86  1  0.111825  0.957814  0.332389  1
  Al  Al87  1  0.170601  0.349703  0.282456  1
  Al  Al88  1  0.172744  0.850430  0.282232  1
  Al  Al89  1  0.141584  0.153946  0.305046  1
  Al  Al90  1  0.109063  0.456313  0.332021  1
  Al  Al91  1  0.974575  0.819560  0.305890  1
  Al  Al92  1  0.944189  0.123926  0.332397  1
  Al  Al93  1  1.001973  0.514892  0.282349  1
  Al  Al94  1  0.775399  0.791639  0.332340  1
  Al  Al95  1  0.839973  0.182599  0.281724  1
  Al  Al96  1  0.805463  0.484668  0.305463  1
  Al  Al97  1  0.548931  0.564791  0.383008  1
  Al  Al98  1  0.517753  0.868117  0.408672  1
  Al  Al99  1  0.579179  0.260293  0.357309  1
  Al  Al100  1  0.579202  0.760694  0.357112  1
  Al  Al101  1  0.548689  0.064564  0.383305  1
  Al  Al102  1  0.518328  0.368517  0.408728  1
  Al  Al103  1  0.382140  0.731040  0.383065  1
  Al  Al104  1  0.352298  0.034899  0.408838  1
  Al  Al105  1  0.412583  0.426995  0.357277  1
  Al  Al106  1  0.184584  0.701342  0.408470  1
  Al  Al107  1  0.245975  0.093755  0.357167  1
  Al  Al108  1  0.214813  0.398370  0.382962  1
  Al  Al109  1  0.048931  0.564791  0.383008  1
  Al  Al110  1  0.017753  0.868117  0.408672  1
  Al  Al111  1  0.079179  0.260293  0.357309  1
  Al  Al112  1  0.079202  0.760694  0.357112  1
  Al  Al113  1  0.048689  0.064564  0.383305  1
  Al  Al114  1  0.018328  0.368517  0.408728  1
  Al  Al115  1  0.882140  0.731040  0.383065  1
  Al  Al116  1  0.852298  0.034899  0.408838  1
  Al  Al117  1  0.912583  0.426995  0.357277  1
  Al  Al118  1  0.684584  0.701342  0.408470  1
  Al  Al119  1  0.745975  0.093755  0.357167  1
  Al  Al120  1  0.714813  0.398370  0.382962  1
  Al  Al121  1  0.457004  0.476051  0.460113  1
  Al  Al122  1  0.426796  0.779827  0.485885  1
  Al  Al123  1  0.487907  0.172425  0.434584  1
  Al  Al124  1  0.487593  0.672091  0.434393  1
  Al  Al125  1  0.457199  0.976030  0.460218  1
  Al  Al126  1  0.426587  0.279931  0.485938  1
  Al  Al127  1  0.290973  0.642387  0.460164  1
  Al  Al128  1  0.260223  0.946508  0.486013  1
  Al  Al129  1  0.321373  0.339022  0.434618  1
  Al  Al130  1  0.092792  0.613287  0.485789  1
  Al  Al131  1  0.153834  0.005928  0.434587  1
  Al  Al132  1  0.123486  0.309465  0.460104  1
  Al  Al133  1  0.957004  0.476051  0.460113  1
  Al  Al134  1  0.926796  0.779827  0.485885  1
  Al  Al135  1  0.987907  0.172425  0.434584  1
  Al  Al136  1  0.987593  0.672091  0.434393  1
  Al  Al137  1  0.957199  0.976030  0.460218  1
  Al  Al138  1  0.926587  0.279931  0.485938  1
  Al  Al139  1  0.790973  0.642387  0.460164  1
  Al  Al140  1  0.760223  0.946508  0.486013  1
  Al  Al141  1  0.821373  0.339022  0.434618  1
  Al  Al142  1  0.592792  0.613287  0.485789  1
  Al  Al143  1  0.653834  0.005928  0.434587  1
  Al  Al144  1  0.623486  0.309465  0.460104  1
  Al  Al145  1  0.365735  0.387507  0.537394  1
  Al  Al146  1  0.334833  0.691132  0.562923  1
  Al  Al147  1  0.395944  0.083730  0.511622  1
  Al  Al148  1  0.396153  0.583626  0.511569  1
  Al  Al149  1  0.365541  0.887527  0.537289  1
  Al  Al150  1  0.335147  0.191466  0.563114  1
  Al  Al151  1  0.199254  0.554092  0.537403  1
  Al  Al152  1  0.168906  0.857629  0.562920  1
  Al  Al153  1  0.229948  0.250270  0.511718  1
  Al  Al154  1  1.001367  0.524535  0.562889  1
  Al  Al155  1  0.062517  0.917049  0.511494  1
  Al  Al156  1  0.031767  0.221171  0.537343  1
  Al  Al157  1  0.865735  0.387507  0.537394  1
  Al  Al158  1  0.834833  0.691132  0.562923  1
  Al  Al159  1  0.895944  0.083730  0.511622  1
  Al  Al160  1  0.896153  0.583626  0.511569  1
  Al  Al161  1  0.865541  0.887527  0.537289  1
  Al  Al162  1  0.835147  0.191466  0.563114  1
  Al  Al163  1  0.699254  0.554092  0.537403  1
  Al  Al164  1  0.668906  0.857629  0.562920  1
  Al  Al165  1  0.729948  0.250270  0.511718  1
  Al  Al166  1  0.501367  0.524535  0.562889  1
  Al  Al167  1  0.562517  0.917049  0.511494  1
  Al  Al168  1  0.531767  0.221171  0.537343  1
  Al  Al169  1  0.273809  0.298767  0.614500  1
  Al  Al170  1  0.243561  0.603264  0.640198  1
  Al  Al171  1  0.304987  0.995440  0.588835  1
  Al  Al172  1  0.304412  0.495041  0.588779  1
  Al  Al173  1  0.274051  0.798993  0.614202  1
  Al  Al174  1  0.243538  0.102863  0.640395  1
  Al  Al175  1  0.107927  0.465187  0.614545  1
  Al  Al176  1  0.076764  0.769803  0.640340  1
  Al  Al177  1  0.138156  0.162215  0.589037  1
  Al  Al178  1  0.910157  0.436563  0.640230  1
  Al  Al179  1  0.970442  0.828658  0.588669  1
  Al  Al180  1  0.940600  0.132518  0.614442  1
  Al  Al181  1  0.773809  0.298767  0.614500  1
  Al  Al182  1  0.743561  0.603264  0.640198  1
  Al  Al183  1  0.804987  0.995440  0.588835  1
  Al  Al184  1  0.804412  0.495041  0.588779  1
  Al  Al185  1  0.774051  0.798993  0.614202  1
  Al  Al186  1  0.743538  0.102863  0.640395  1
  Al  Al187  1  0.607927  0.465187  0.614545  1
  Al  Al188  1  0.576764  0.769803  0.640340  1
  Al  Al189  1  0.638156  0.162215  0.589037  1
  Al  Al190  1  0.410157  0.436563  0.640230  1
  Al  Al191  1  0.470442  0.828658  0.588669  1
  Al  Al192  1  0.440600  0.132518  0.614442  1
  Al  Al193  1  0.185118  0.211736  0.692265  1
  Al  Al194  1  0.152139  0.513855  0.715051  1
  Al  Al195  1  0.210915  0.905743  0.665118  1
  Al  Al196  1  0.213677  0.407244  0.665486  1
  Al  Al197  1  0.181156  0.709612  0.692461  1
  Al  Al198  1  0.149996  0.013128  0.715275  1
  Al  Al199  1  0.017277  0.378889  0.692044  1
  Al  Al200  1  0.982767  0.680958  0.715783  1
  Al  Al201  1  0.047341  0.071919  0.665167  1
  Al  Al202  1  0.820767  0.348666  0.715158  1
  Al  Al203  1  0.878551  0.739632  0.665110  1
  Al  Al204  1  0.848164  0.043998  0.691617  1
  Al  Al205  1  0.685118  0.211736  0.692265  1
  Al  Al206  1  0.652139  0.513855  0.715051  1
  Al  Al207  1  0.710915  0.905743  0.665118  1
  Al  Al208  1  0.713677  0.407244  0.665486  1
  Al  Al209  1  0.681156  0.709612  0.692461  1
  Al  Al210  1  0.649996  0.013128  0.715275  1
  Al  Al211  1  0.517277  0.378889  0.692044  1
  Al  Al212  1  0.482767  0.680958  0.715783  1
  Al  Al213  1  0.547341  0.071919  0.665167  1
  Al  Al214  1  0.320767  0.348666  0.715158  1
  Al  Al215  1  0.378551  0.739632  0.665110  1
  Al  Al216  1  0.348164  0.043998  0.691617  1
