# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.67154195
_cell_length_b   16.84492676
_cell_length_c   45.93896144
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.34774146
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti108 Al216'
_cell_volume   11211.6068597
_cell_formula_units_Z   108
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  0.994719  0.018826  0.299930  1
  Ti  Ti2  1  0.994719  0.685493  0.299930  1
  Ti  Ti3  1  0.994719  0.352160  0.299930  1
  Ti  Ti4  1  0.160474  0.017736  0.299868  1
  Ti  Ti5  1  0.160474  0.684402  0.299868  1
  Ti  Ti6  1  0.160474  0.351069  0.299868  1
  Ti  Ti7  1  0.494719  0.018826  0.299930  1
  Ti  Ti8  1  0.494719  0.685493  0.299930  1
  Ti  Ti9  1  0.494719  0.352160  0.299930  1
  Ti  Ti10  1  0.660474  0.017736  0.299868  1
  Ti  Ti11  1  0.660474  0.684402  0.299868  1
  Ti  Ti12  1  0.660474  0.351069  0.299868  1
  Ti  Ti13  1  0.882440  0.910093  0.348497  1
  Ti  Ti14  1  0.882440  0.576760  0.348497  1
  Ti  Ti15  1  0.882440  0.243426  0.348497  1
  Ti  Ti16  1  0.048623  0.909898  0.348481  1
  Ti  Ti17  1  0.048623  0.576565  0.348481  1
  Ti  Ti18  1  0.048623  0.243232  0.348481  1
  Ti  Ti19  1  0.382440  0.910093  0.348497  1
  Ti  Ti20  1  0.382440  0.576760  0.348497  1
  Ti  Ti21  1  0.382440  0.243426  0.348497  1
  Ti  Ti22  1  0.548623  0.909898  0.348481  1
  Ti  Ti23  1  0.548623  0.576565  0.348481  1
  Ti  Ti24  1  0.548623  0.243232  0.348481  1
  Ti  Ti25  1  0.769861  0.801579  0.399389  1
  Ti  Ti26  1  0.769861  0.468245  0.399389  1
  Ti  Ti27  1  0.769861  0.134912  0.399389  1
  Ti  Ti28  1  0.935738  0.801868  0.399196  1
  Ti  Ti29  1  0.935738  0.468535  0.399196  1
  Ti  Ti30  1  0.935738  0.135201  0.399196  1
  Ti  Ti31  1  0.269861  0.801579  0.399389  1
  Ti  Ti32  1  0.269861  0.468245  0.399389  1
  Ti  Ti33  1  0.269861  0.134912  0.399389  1
  Ti  Ti34  1  0.435738  0.801868  0.399196  1
  Ti  Ti35  1  0.435738  0.468535  0.399196  1
  Ti  Ti36  1  0.435738  0.135201  0.399196  1
  Ti  Ti37  1  0.657547  0.693265  0.449059  1
  Ti  Ti38  1  0.657547  0.359932  0.449059  1
  Ti  Ti39  1  0.657547  0.026599  0.449059  1
  Ti  Ti40  1  0.823749  0.693197  0.449127  1
  Ti  Ti41  1  0.823749  0.359864  0.449127  1
  Ti  Ti42  1  0.823749  0.026530  0.449127  1
  Ti  Ti43  1  0.157547  0.693265  0.449059  1
  Ti  Ti44  1  0.157547  0.359932  0.449059  1
  Ti  Ti45  1  0.157547  0.026599  0.449059  1
  Ti  Ti46  1  0.323749  0.693197  0.449127  1
  Ti  Ti47  1  0.323749  0.359864  0.449127  1
  Ti  Ti48  1  0.323749  0.026530  0.449127  1
  Ti  Ti49  1  0.545127  0.584926  0.499256  1
  Ti  Ti50  1  0.545127  0.251593  0.499256  1
  Ti  Ti51  1  0.545127  0.918259  0.499256  1
  Ti  Ti52  1  0.711245  0.584930  0.499217  1
  Ti  Ti53  1  0.711245  0.251597  0.499217  1
  Ti  Ti54  1  0.711245  0.918263  0.499217  1
  Ti  Ti55  1  0.045127  0.584926  0.499256  1
  Ti  Ti56  1  0.045127  0.251593  0.499256  1
  Ti  Ti57  1  0.045127  0.918259  0.499256  1
  Ti  Ti58  1  0.211245  0.584930  0.499217  1
  Ti  Ti59  1  0.211245  0.251597  0.499217  1
  Ti  Ti60  1  0.211245  0.918263  0.499217  1
  Ti  Ti61  1  0.432623  0.476659  0.549346  1
  Ti  Ti62  1  0.432623  0.143326  0.549346  1
  Ti  Ti63  1  0.432623  0.809992  0.549346  1
  Ti  Ti64  1  0.598825  0.476590  0.549414  1
  Ti  Ti65  1  0.598825  0.143257  0.549414  1
  Ti  Ti66  1  0.598825  0.809924  0.549414  1
  Ti  Ti67  1  0.932623  0.476659  0.549346  1
  Ti  Ti68  1  0.932623  0.143326  0.549346  1
  Ti  Ti69  1  0.932623  0.809992  0.549346  1
  Ti  Ti70  1  0.098825  0.476590  0.549414  1
  Ti  Ti71  1  0.098825  0.143257  0.549414  1
  Ti  Ti72  1  0.098825  0.809924  0.549414  1
  Ti  Ti73  1  0.320634  0.367988  0.599277  1
  Ti  Ti74  1  0.320634  0.034654  0.599277  1
  Ti  Ti75  1  0.320634  0.701321  0.599277  1
  Ti  Ti76  1  0.486511  0.368277  0.599084  1
  Ti  Ti77  1  0.486511  0.034944  0.599084  1
  Ti  Ti78  1  0.486511  0.701611  0.599084  1
  Ti  Ti79  1  0.820634  0.367988  0.599277  1
  Ti  Ti80  1  0.820634  0.034654  0.599277  1
  Ti  Ti81  1  0.820634  0.701321  0.599277  1
  Ti  Ti82  1  0.986511  0.368277  0.599084  1
  Ti  Ti83  1  0.986511  0.034944  0.599084  1
  Ti  Ti84  1  0.986511  0.701611  0.599084  1
  Ti  Ti85  1  0.207749  0.259957  0.649992  1
  Ti  Ti86  1  0.207749  0.926624  0.649992  1
  Ti  Ti87  1  0.207749  0.593291  0.649992  1
  Ti  Ti88  1  0.373932  0.259763  0.649976  1
  Ti  Ti89  1  0.373932  0.926430  0.649976  1
  Ti  Ti90  1  0.373932  0.593096  0.649976  1
  Ti  Ti91  1  0.707749  0.259957  0.649992  1
  Ti  Ti92  1  0.707749  0.926624  0.649992  1
  Ti  Ti93  1  0.707749  0.593291  0.649992  1
  Ti  Ti94  1  0.873932  0.259763  0.649976  1
  Ti  Ti95  1  0.873932  0.926430  0.649976  1
  Ti  Ti96  1  0.873932  0.593096  0.649976  1
  Ti  Ti97  1  0.095898  0.152120  0.698605  1
  Ti  Ti98  1  0.095898  0.818787  0.698605  1
  Ti  Ti99  1  0.095898  0.485454  0.698605  1
  Ti  Ti100  1  0.261653  0.151030  0.698543  1
  Ti  Ti101  1  0.261653  0.817696  0.698543  1
  Ti  Ti102  1  0.261653  0.484363  0.698543  1
  Ti  Ti103  1  0.595898  0.152120  0.698605  1
  Ti  Ti104  1  0.595898  0.818787  0.698605  1
  Ti  Ti105  1  0.595898  0.485454  0.698605  1
  Ti  Ti106  1  0.761653  0.151030  0.698543  1
  Ti  Ti107  1  0.761653  0.817696  0.698543  1
  Ti  Ti108  1  0.761653  0.484363  0.698543  1
  Al  Al109  1  0.327302  0.019264  0.299435  1
  Al  Al110  1  0.327302  0.685931  0.299435  1
  Al  Al111  1  0.327302  0.352597  0.299435  1
  Al  Al112  1  0.327495  0.185754  0.299510  1
  Al  Al113  1  0.327495  0.852420  0.299510  1
  Al  Al114  1  0.327495  0.519087  0.299510  1
  Al  Al115  1  0.160596  0.185011  0.299065  1
  Al  Al116  1  0.160596  0.851677  0.299065  1
  Al  Al117  1  0.160596  0.518344  0.299065  1
  Al  Al118  1  0.994391  0.185438  0.298782  1
  Al  Al119  1  0.994391  0.852104  0.298782  1
  Al  Al120  1  0.994391  0.518771  0.298782  1
  Al  Al121  1  0.827302  0.019264  0.299435  1
  Al  Al122  1  0.827302  0.685931  0.299435  1
  Al  Al123  1  0.827302  0.352597  0.299435  1
  Al  Al124  1  0.827495  0.185754  0.299510  1
  Al  Al125  1  0.827495  0.852420  0.299510  1
  Al  Al126  1  0.827495  0.519087  0.299510  1
  Al  Al127  1  0.660596  0.185011  0.299065  1
  Al  Al128  1  0.660596  0.851677  0.299065  1
  Al  Al129  1  0.660596  0.518344  0.299065  1
  Al  Al130  1  0.494391  0.185438  0.298782  1
  Al  Al131  1  0.494391  0.852104  0.298782  1
  Al  Al132  1  0.494391  0.518771  0.298782  1
  Al  Al133  1  0.215816  0.909329  0.349375  1
  Al  Al134  1  0.215816  0.575995  0.349375  1
  Al  Al135  1  0.215816  0.242662  0.349375  1
  Al  Al136  1  0.215648  0.076913  0.349186  1
  Al  Al137  1  0.215648  0.743580  0.349186  1
  Al  Al138  1  0.215648  0.410247  0.349186  1
  Al  Al139  1  0.048924  0.076739  0.349631  1
  Al  Al140  1  0.048924  0.743405  0.349631  1
  Al  Al141  1  0.048924  0.410072  0.349631  1
  Al  Al142  1  0.881427  0.077218  0.349301  1
  Al  Al143  1  0.881427  0.743884  0.349301  1
  Al  Al144  1  0.881427  0.410551  0.349301  1
  Al  Al145  1  0.715816  0.909329  0.349375  1
  Al  Al146  1  0.715816  0.575995  0.349375  1
  Al  Al147  1  0.715816  0.242662  0.349375  1
  Al  Al148  1  0.715648  0.076913  0.349186  1
  Al  Al149  1  0.715648  0.743580  0.349186  1
  Al  Al150  1  0.715648  0.410247  0.349186  1
  Al  Al151  1  0.548924  0.076739  0.349631  1
  Al  Al152  1  0.548924  0.743405  0.349631  1
  Al  Al153  1  0.548924  0.410072  0.349631  1
  Al  Al154  1  0.381427  0.077218  0.349301  1
  Al  Al155  1  0.381427  0.743884  0.349301  1
  Al  Al156  1  0.381427  0.410551  0.349301  1
  Al  Al157  1  0.102697  0.802092  0.399023  1
  Al  Al158  1  0.102697  0.468758  0.399023  1
  Al  Al159  1  0.102697  0.135425  0.399023  1
  Al  Al160  1  0.102682  0.968143  0.399050  1
  Al  Al161  1  0.102682  0.634809  0.399050  1
  Al  Al162  1  0.102682  0.301476  0.399050  1
  Al  Al163  1  0.936453  0.967963  0.398868  1
  Al  Al164  1  0.936453  0.634630  0.398868  1
  Al  Al165  1  0.936453  0.301296  0.398868  1
  Al  Al166  1  0.769682  0.968468  0.398940  1
  Al  Al167  1  0.769682  0.635135  0.398940  1
  Al  Al168  1  0.769682  0.301801  0.398940  1
  Al  Al169  1  0.602697  0.802092  0.399023  1
  Al  Al170  1  0.602697  0.468758  0.399023  1
  Al  Al171  1  0.602697  0.135425  0.399023  1
  Al  Al172  1  0.602682  0.968143  0.399050  1
  Al  Al173  1  0.602682  0.634809  0.399050  1
  Al  Al174  1  0.602682  0.301476  0.399050  1
  Al  Al175  1  0.436453  0.967963  0.398868  1
  Al  Al176  1  0.436453  0.634630  0.398868  1
  Al  Al177  1  0.436453  0.301296  0.398868  1
  Al  Al178  1  0.269682  0.968468  0.398940  1
  Al  Al179  1  0.269682  0.635135  0.398940  1
  Al  Al180  1  0.269682  0.301801  0.398940  1
  Al  Al181  1  0.990618  0.693221  0.449157  1
  Al  Al182  1  0.990618  0.359887  0.449157  1
  Al  Al183  1  0.990618  0.026554  0.449157  1
  Al  Al184  1  0.990653  0.859982  0.449160  1
  Al  Al185  1  0.990653  0.526649  0.449160  1
  Al  Al186  1  0.990653  0.193316  0.449160  1
  Al  Al187  1  0.824099  0.859760  0.449296  1
  Al  Al188  1  0.824099  0.526427  0.449296  1
  Al  Al189  1  0.824099  0.193094  0.449296  1
  Al  Al190  1  0.657022  0.860194  0.449205  1
  Al  Al191  1  0.657022  0.526860  0.449205  1
  Al  Al192  1  0.657022  0.193527  0.449205  1
  Al  Al193  1  0.490618  0.693221  0.449157  1
  Al  Al194  1  0.490618  0.359887  0.449157  1
  Al  Al195  1  0.490618  0.026554  0.449157  1
  Al  Al196  1  0.490653  0.859982  0.449160  1
  Al  Al197  1  0.490653  0.526649  0.449160  1
  Al  Al198  1  0.490653  0.193316  0.449160  1
  Al  Al199  1  0.324099  0.859760  0.449296  1
  Al  Al200  1  0.324099  0.526427  0.449296  1
  Al  Al201  1  0.324099  0.193094  0.449296  1
  Al  Al202  1  0.157022  0.860194  0.449205  1
  Al  Al203  1  0.157022  0.526860  0.449205  1
  Al  Al204  1  0.157022  0.193527  0.449205  1
  Al  Al205  1  0.878186  0.584928  0.499236  1
  Al  Al206  1  0.878186  0.251595  0.499236  1
  Al  Al207  1  0.878186  0.918261  0.499236  1
  Al  Al208  1  0.878186  0.751595  0.499236  1
  Al  Al209  1  0.878186  0.418261  0.499236  1
  Al  Al210  1  0.878186  0.084928  0.499236  1
  Al  Al211  1  0.711585  0.751348  0.499261  1
  Al  Al212  1  0.711585  0.418015  0.499261  1
  Al  Al213  1  0.711585  0.084681  0.499261  1
  Al  Al214  1  0.544787  0.751841  0.499212  1
  Al  Al215  1  0.544787  0.418508  0.499212  1
  Al  Al216  1  0.544787  0.085174  0.499212  1
  Al  Al217  1  0.378186  0.584928  0.499236  1
  Al  Al218  1  0.378186  0.251595  0.499236  1
  Al  Al219  1  0.378186  0.918261  0.499236  1
  Al  Al220  1  0.378186  0.751595  0.499236  1
  Al  Al221  1  0.378186  0.418261  0.499236  1
  Al  Al222  1  0.378186  0.084928  0.499236  1
  Al  Al223  1  0.211585  0.751348  0.499261  1
  Al  Al224  1  0.211585  0.418015  0.499261  1
  Al  Al225  1  0.211585  0.084681  0.499261  1
  Al  Al226  1  0.044787  0.751841  0.499212  1
  Al  Al227  1  0.044787  0.418508  0.499212  1
  Al  Al228  1  0.044787  0.085174  0.499212  1
  Al  Al229  1  0.765754  0.476635  0.549316  1
  Al  Al230  1  0.765754  0.143302  0.549316  1
  Al  Al231  1  0.765754  0.809969  0.549316  1
  Al  Al232  1  0.765719  0.643207  0.549313  1
  Al  Al233  1  0.765719  0.309874  0.549313  1
  Al  Al234  1  0.765719  0.976540  0.549313  1
  Al  Al235  1  0.599350  0.642996  0.549268  1
  Al  Al236  1  0.599350  0.309662  0.549268  1
  Al  Al237  1  0.599350  0.976329  0.549268  1
  Al  Al238  1  0.432273  0.643429  0.549177  1
  Al  Al239  1  0.432273  0.310095  0.549177  1
  Al  Al240  1  0.432273  0.976762  0.549177  1
  Al  Al241  1  0.265754  0.476635  0.549316  1
  Al  Al242  1  0.265754  0.143302  0.549316  1
  Al  Al243  1  0.265754  0.809969  0.549316  1
  Al  Al244  1  0.265719  0.643207  0.549313  1
  Al  Al245  1  0.265719  0.309874  0.549313  1
  Al  Al246  1  0.265719  0.976540  0.549313  1
  Al  Al247  1  0.099350  0.642996  0.549268  1
  Al  Al248  1  0.099350  0.309662  0.549268  1
  Al  Al249  1  0.099350  0.976329  0.549268  1
  Al  Al250  1  0.932273  0.643429  0.549177  1
  Al  Al251  1  0.932273  0.310095  0.549177  1
  Al  Al252  1  0.932273  0.976762  0.549177  1
  Al  Al253  1  0.653675  0.367764  0.599450  1
  Al  Al254  1  0.653675  0.034431  0.599450  1
  Al  Al255  1  0.653675  0.701098  0.599450  1
  Al  Al256  1  0.653690  0.535046  0.599423  1
  Al  Al257  1  0.653690  0.201713  0.599423  1
  Al  Al258  1  0.653690  0.868380  0.599423  1
  Al  Al259  1  0.486690  0.534721  0.599533  1
  Al  Al260  1  0.486690  0.201388  0.599533  1
  Al  Al261  1  0.486690  0.868054  0.599533  1
  Al  Al262  1  0.319919  0.535226  0.599605  1
  Al  Al263  1  0.319919  0.201893  0.599605  1
  Al  Al264  1  0.319919  0.868559  0.599605  1
  Al  Al265  1  0.153675  0.367764  0.599450  1
  Al  Al266  1  0.153675  0.034431  0.599450  1
  Al  Al267  1  0.153675  0.701098  0.599450  1
  Al  Al268  1  0.153690  0.535046  0.599423  1
  Al  Al269  1  0.153690  0.201713  0.599423  1
  Al  Al270  1  0.153690  0.868380  0.599423  1
  Al  Al271  1  0.986690  0.534721  0.599533  1
  Al  Al272  1  0.986690  0.201388  0.599533  1
  Al  Al273  1  0.986690  0.868054  0.599533  1
  Al  Al274  1  0.819919  0.535226  0.599605  1
  Al  Al275  1  0.819919  0.201893  0.599605  1
  Al  Al276  1  0.819919  0.868559  0.599605  1
  Al  Al277  1  0.540556  0.260527  0.649098  1
  Al  Al278  1  0.540556  0.927194  0.649098  1
  Al  Al279  1  0.540556  0.593860  0.649098  1
  Al  Al280  1  0.540724  0.426276  0.649287  1
  Al  Al281  1  0.540724  0.092943  0.649287  1
  Al  Al282  1  0.540724  0.759609  0.649287  1
  Al  Al283  1  0.374945  0.425972  0.649172  1
  Al  Al284  1  0.374945  0.092638  0.649172  1
  Al  Al285  1  0.374945  0.759305  0.649172  1
  Al  Al286  1  0.207448  0.426450  0.648842  1
  Al  Al287  1  0.207448  0.093117  0.648842  1
  Al  Al288  1  0.207448  0.759784  0.648842  1
  Al  Al289  1  0.040556  0.260527  0.649098  1
  Al  Al290  1  0.040556  0.927194  0.649098  1
  Al  Al291  1  0.040556  0.593860  0.649098  1
  Al  Al292  1  0.040724  0.426276  0.649287  1
  Al  Al293  1  0.040724  0.092943  0.649287  1
  Al  Al294  1  0.040724  0.759609  0.649287  1
  Al  Al295  1  0.874945  0.425972  0.649172  1
  Al  Al296  1  0.874945  0.092638  0.649172  1
  Al  Al297  1  0.874945  0.759305  0.649172  1
  Al  Al298  1  0.707448  0.426450  0.648842  1
  Al  Al299  1  0.707448  0.093117  0.648842  1
  Al  Al300  1  0.707448  0.759784  0.648842  1
  Al  Al301  1  0.429070  0.150592  0.699038  1
  Al  Al302  1  0.429070  0.817258  0.699038  1
  Al  Al303  1  0.429070  0.483925  0.699038  1
  Al  Al304  1  0.428877  0.317435  0.698963  1
  Al  Al305  1  0.428877  0.984102  0.698963  1
  Al  Al306  1  0.428877  0.650769  0.698963  1
  Al  Al307  1  0.261981  0.317752  0.699691  1
  Al  Al308  1  0.261981  0.984418  0.699691  1
  Al  Al309  1  0.261981  0.651085  0.699691  1
  Al  Al310  1  0.095776  0.318178  0.699408  1
  Al  Al311  1  0.095776  0.984845  0.699408  1
  Al  Al312  1  0.095776  0.651512  0.699408  1
  Al  Al313  1  0.929070  0.150592  0.699038  1
  Al  Al314  1  0.929070  0.817258  0.699038  1
  Al  Al315  1  0.929070  0.483925  0.699038  1
  Al  Al316  1  0.928877  0.317435  0.698963  1
  Al  Al317  1  0.928877  0.984102  0.698963  1
  Al  Al318  1  0.928877  0.650769  0.698963  1
  Al  Al319  1  0.761981  0.317752  0.699691  1
  Al  Al320  1  0.761981  0.984418  0.699691  1
  Al  Al321  1  0.761981  0.651085  0.699691  1
  Al  Al322  1  0.595776  0.318178  0.699408  1
  Al  Al323  1  0.595776  0.984845  0.699408  1
  Al  Al324  1  0.595776  0.651512  0.699408  1
