# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99731802
_cell_length_b   35.55550478
_cell_length_c   51.24893664
_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   7283.8401881
_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  1.003178  0.392893  0.340579  1
  Ti  Ti2  1  1.003178  0.064822  0.315395  1
  Ti  Ti3  1  1.003178  0.734943  0.290334  1
  Ti  Ti4  1  1.003178  0.344467  0.298521  1
  Ti  Ti5  1  1.003178  0.016668  0.273996  1
  Ti  Ti6  1  1.003178  0.674448  0.323854  1
  Ti  Ti7  1  1.003178  0.564822  0.315395  1
  Ti  Ti8  1  1.003178  0.234943  0.290334  1
  Ti  Ti9  1  1.003178  0.892893  0.340579  1
  Ti  Ti10  1  1.003178  0.516668  0.273996  1
  Ti  Ti11  1  1.003178  0.174448  0.323854  1
  Ti  Ti12  1  1.003178  0.844467  0.298521  1
  Ti  Ti13  1  1.003178  0.380999  0.418033  1
  Ti  Ti14  1  1.003178  0.051767  0.392334  1
  Ti  Ti15  1  1.003178  0.722543  0.366926  1
  Ti  Ti16  1  1.003178  0.332630  0.375365  1
  Ti  Ti17  1  1.003178  1.002971  0.349555  1
  Ti  Ti18  1  1.003178  0.661811  0.401047  1
  Ti  Ti19  1  1.003178  0.551767  0.392334  1
  Ti  Ti20  1  1.003178  0.222543  0.366926  1
  Ti  Ti21  1  1.003178  0.880999  0.418033  1
  Ti  Ti22  1  1.003178  0.502971  0.349555  1
  Ti  Ti23  1  1.003178  0.161811  0.401047  1
  Ti  Ti24  1  1.003178  0.832630  0.375365  1
  Ti  Ti25  1  1.003178  0.368749  0.495209  1
  Ti  Ti26  1  1.003178  0.039365  0.469369  1
  Ti  Ti27  1  1.003178  0.710298  0.443898  1
  Ti  Ti28  1  1.003178  0.320306  0.452418  1
  Ti  Ti29  1  1.003178  0.990826  0.426466  1
  Ti  Ti30  1  1.003178  0.649431  0.478005  1
  Ti  Ti31  1  1.003178  0.539365  0.469369  1
  Ti  Ti32  1  1.003178  0.210298  0.443898  1
  Ti  Ti33  1  1.003178  0.868749  0.495209  1
  Ti  Ti34  1  1.003178  0.490826  0.426466  1
  Ti  Ti35  1  1.003178  0.149431  0.478005  1
  Ti  Ti36  1  1.003178  0.820306  0.452418  1
  Ti  Ti37  1  1.003178  0.356543  0.572429  1
  Ti  Ti38  1  1.003178  0.027052  0.546409  1
  Ti  Ti39  1  1.003178  0.698017  0.520879  1
  Ti  Ti40  1  1.003178  0.308047  0.529499  1
  Ti  Ti41  1  1.003178  0.978607  0.503644  1
  Ti  Ti42  1  1.003178  0.637115  0.554950  1
  Ti  Ti43  1  1.003178  0.527052  0.546409  1
  Ti  Ti44  1  1.003178  0.198017  0.520879  1
  Ti  Ti45  1  1.003178  0.856543  0.572429  1
  Ti  Ti46  1  1.003178  0.478607  0.503644  1
  Ti  Ti47  1  1.003178  0.137115  0.554950  1
  Ti  Ti48  1  1.003178  0.808047  0.529499  1
  Ti  Ti49  1  1.003178  0.344662  0.649607  1
  Ti  Ti50  1  1.003178  0.014651  0.623422  1
  Ti  Ti51  1  1.003178  0.685654  0.597793  1
  Ti  Ti52  1  1.003178  0.295762  0.606598  1
  Ti  Ti53  1  1.003178  0.966321  0.580820  1
  Ti  Ti54  1  1.003178  0.624839  0.631839  1
  Ti  Ti55  1  1.003178  0.514651  0.623422  1
  Ti  Ti56  1  1.003178  0.185654  0.597793  1
  Ti  Ti57  1  1.003178  0.844662  0.649607  1
  Ti  Ti58  1  1.003178  0.466321  0.580820  1
  Ti  Ti59  1  1.003178  0.124839  0.631839  1
  Ti  Ti60  1  1.003178  0.795762  0.606598  1
  Ti  Ti61  1  1.003178  0.329168  0.724128  1
  Ti  Ti62  1  1.003178  1.002886  0.700084  1
  Ti  Ti63  1  1.003178  0.672906  0.674864  1
  Ti  Ti64  1  1.003178  0.282891  0.683407  1
  Ti  Ti65  1  1.003178  0.954161  0.658312  1
  Ti  Ti66  1  1.003178  0.612387  0.708406  1
  Ti  Ti67  1  1.003178  0.502886  0.700084  1
  Ti  Ti68  1  1.003178  0.172906  0.674864  1
  Ti  Ti69  1  1.003178  0.829168  0.724128  1
  Ti  Ti70  1  1.003178  0.454161  0.658312  1
  Ti  Ti71  1  1.003178  0.112387  0.708406  1
  Ti  Ti72  1  1.003178  0.782891  0.683407  1
  Al  Al73  1  1.003178  0.625630  0.282355  1
  Al  Al74  1  1.003178  0.283710  0.332819  1
  Al  Al75  1  1.003178  0.953866  0.306706  1
  Al  Al76  1  0.503178  0.619588  0.319702  1
  Al  Al77  1  0.503178  0.289804  0.293724  1
  Al  Al78  1  0.503178  0.963396  0.270985  1
  Al  Al79  1  0.503178  0.337984  0.336850  1
  Al  Al80  1  0.503178  0.009878  0.311974  1
  Al  Al81  1  0.503178  0.680579  0.286034  1
  Al  Al82  1  0.503178  0.399020  0.302075  1
  Al  Al83  1  0.503178  0.070937  0.277545  1
  Al  Al84  1  0.503178  0.729336  0.328620  1
  Al  Al85  1  1.003178  0.453866  0.306706  1
  Al  Al86  1  1.003178  0.125630  0.282355  1
  Al  Al87  1  1.003178  0.783710  0.332819  1
  Al  Al88  1  0.503178  0.463396  0.270985  1
  Al  Al89  1  0.503178  0.119588  0.319702  1
  Al  Al90  1  0.503178  0.789804  0.293724  1
  Al  Al91  1  0.503178  0.509878  0.311974  1
  Al  Al92  1  0.503178  0.180579  0.286034  1
  Al  Al93  1  0.503178  0.837984  0.336850  1
  Al  Al94  1  0.503178  0.570937  0.277545  1
  Al  Al95  1  0.503178  0.229336  0.328620  1
  Al  Al96  1  0.503178  0.899020  0.302075  1
  Al  Al97  1  1.003178  0.613237  0.358204  1
  Al  Al98  1  1.003178  0.271466  0.409658  1
  Al  Al99  1  1.003178  0.941811  0.383577  1
  Al  Al100  1  0.503178  0.606792  0.396703  1
  Al  Al101  1  0.503178  0.277578  0.371238  1
  Al  Al102  1  0.503178  0.947910  0.344918  1
  Al  Al103  1  0.503178  0.326105  0.413862  1
  Al  Al104  1  0.503178  0.996677  0.387964  1
  Al  Al105  1  0.503178  0.667695  0.362436  1
  Al  Al106  1  0.503178  0.387494  0.379353  1
  Al  Al107  1  0.503178  0.058361  0.353929  1
  Al  Al108  1  0.503178  0.716751  0.405428  1
  Al  Al109  1  1.003178  0.441811  0.383577  1
  Al  Al110  1  1.003178  0.113237  0.358204  1
  Al  Al111  1  1.003178  0.771466  0.409658  1
  Al  Al112  1  0.503178  0.447910  0.344918  1
  Al  Al113  1  0.503178  0.106792  0.396703  1
  Al  Al114  1  0.503178  0.777578  0.371238  1
  Al  Al115  1  0.503178  0.496677  0.387964  1
  Al  Al116  1  0.503178  0.167695  0.362436  1
  Al  Al117  1  0.503178  0.826105  0.413862  1
  Al  Al118  1  0.503178  0.558361  0.353929  1
  Al  Al119  1  0.503178  0.216751  0.405428  1
  Al  Al120  1  0.503178  0.887494  0.379353  1
  Al  Al121  1  1.003178  0.600560  0.435188  1
  Al  Al122  1  1.003178  0.259189  0.486684  1
  Al  Al123  1  1.003178  0.929804  0.460840  1
  Al  Al124  1  0.503178  0.594395  0.473680  1
  Al  Al125  1  0.503178  0.265303  0.448172  1
  Al  Al126  1  0.503178  0.935911  0.422227  1
  Al  Al127  1  0.503178  0.313826  0.490935  1
  Al  Al128  1  0.503178  0.984416  0.465040  1
  Al  Al129  1  0.503178  0.655300  0.439510  1
  Al  Al130  1  0.503178  0.375237  0.456649  1
  Al  Al131  1  0.503178  0.045819  0.430866  1
  Al  Al132  1  0.503178  0.704440  0.482402  1
  Al  Al133  1  1.003178  0.429804  0.460840  1
  Al  Al134  1  1.003178  0.100560  0.435188  1
  Al  Al135  1  1.003178  0.759189  0.486684  1
  Al  Al136  1  0.503178  0.435911  0.422227  1
  Al  Al137  1  0.503178  0.094395  0.473680  1
  Al  Al138  1  0.503178  0.765303  0.448172  1
  Al  Al139  1  0.503178  0.484416  0.465040  1
  Al  Al140  1  0.503178  0.155300  0.439510  1
  Al  Al141  1  0.503178  0.813826  0.490935  1
  Al  Al142  1  0.503178  0.545819  0.430866  1
  Al  Al143  1  0.503178  0.204440  0.482402  1
  Al  Al144  1  0.503178  0.875237  0.456649  1
  Al  Al145  1  1.003178  0.588219  0.512176  1
  Al  Al146  1  1.003178  0.246926  0.563714  1
  Al  Al147  1  1.003178  0.917539  0.538013  1
  Al  Al148  1  0.503178  0.582082  0.550665  1
  Al  Al149  1  0.503178  0.253036  0.525201  1
  Al  Al150  1  0.503178  0.923678  0.499424  1
  Al  Al151  1  0.503178  0.301604  0.568035  1
  Al  Al152  1  0.503178  0.972109  0.542200  1
  Al  Al153  1  0.503178  0.642998  0.516466  1
  Al  Al154  1  0.503178  0.362966  0.533830  1
  Al  Al155  1  0.503178  0.033548  0.507914  1
  Al  Al156  1  0.503178  0.692146  0.559357  1
  Al  Al157  1  1.003178  0.417539  0.538013  1
  Al  Al158  1  1.003178  0.088219  0.512176  1
  Al  Al159  1  1.003178  0.746926  0.563714  1
  Al  Al160  1  0.503178  0.423678  0.499424  1
  Al  Al161  1  0.503178  0.082082  0.550665  1
  Al  Al162  1  0.503178  0.753036  0.525201  1
  Al  Al163  1  0.503178  0.472109  0.542200  1
  Al  Al164  1  0.503178  0.142998  0.516466  1
  Al  Al165  1  0.503178  0.801604  0.568035  1
  Al  Al166  1  0.503178  0.533548  0.507914  1
  Al  Al167  1  0.503178  0.192146  0.559357  1
  Al  Al168  1  0.503178  0.862966  0.533830  1
  Al  Al169  1  1.003178  0.575879  0.589152  1
  Al  Al170  1  1.003178  0.234272  0.640639  1
  Al  Al171  1  1.003178  0.905492  0.615298  1
  Al  Al172  1  0.503178  0.569757  0.627530  1
  Al  Al173  1  0.503178  0.240713  0.602203  1
  Al  Al174  1  0.503178  0.911433  0.576634  1
  Al  Al175  1  0.503178  0.289385  0.645025  1
  Al  Al176  1  0.503178  0.959777  0.619507  1
  Al  Al177  1  0.503178  0.630669  0.593381  1
  Al  Al178  1  0.503178  0.350781  0.611026  1
  Al  Al179  1  0.503178  0.021221  0.584949  1
  Al  Al180  1  0.503178  0.679707  0.636341  1
  Al  Al181  1  1.003178  0.405492  0.615298  1
  Al  Al182  1  1.003178  0.075879  0.589152  1
  Al  Al183  1  1.003178  0.734272  0.640639  1
  Al  Al184  1  0.503178  0.411433  0.576634  1
  Al  Al185  1  0.503178  0.069757  0.627530  1
  Al  Al186  1  0.503178  0.740713  0.602203  1
  Al  Al187  1  0.503178  0.459777  0.619507  1
  Al  Al188  1  0.503178  0.130669  0.593381  1
  Al  Al189  1  0.503178  0.789385  0.645025  1
  Al  Al190  1  0.503178  0.521221  0.584949  1
  Al  Al191  1  0.503178  0.179707  0.636341  1
  Al  Al192  1  0.503178  0.850781  0.611026  1
  Al  Al193  1  1.003178  0.563671  0.665895  1
  Al  Al194  1  0.003178  0.221704  0.716333  1
  Al  Al195  1  1.003178  0.893225  0.692622  1
  Al  Al196  1  0.503178  0.557512  0.704973  1
  Al  Al197  1  0.503178  0.227868  0.678902  1
  Al  Al198  1  0.503178  0.899475  0.654026  1
  Al  Al199  1  0.503178  0.275344  0.721144  1
  Al  Al200  1  0.503178  0.948393  0.696270  1
  Al  Al201  1  0.503178  0.618015  0.670128  1
  Al  Al202  1  0.503178  0.338622  0.687427  1
  Al  Al203  1  0.503178  0.009240  0.661853  1
  Al  Al204  1  0.503178  0.666771  0.712668  1
  Al  Al205  1  1.003178  0.393225  0.692622  1
  Al  Al206  1  1.003178  0.063671  0.665895  1
  Al  Al207  1  1.003178  0.721704  0.716333  1
  Al  Al208  1  0.503178  0.399475  0.654026  1
  Al  Al209  1  0.503178  0.057512  0.704973  1
  Al  Al210  1  0.503178  0.727868  0.678902  1
  Al  Al211  1  0.503178  0.448393  0.696270  1
  Al  Al212  1  0.503178  0.118015  0.670128  1
  Al  Al213  1  0.503178  0.775344  0.721144  1
  Al  Al214  1  0.503178  0.509240  0.661853  1
  Al  Al215  1  0.503178  0.166771  0.712668  1
  Al  Al216  1  0.503178  0.838622  0.687427  1
