# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.46531187
_cell_length_b   14.45388935
_cell_length_c   47.66461529
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti192 Al64'
_cell_volume   9764.3701796
_cell_formula_units_Z   64
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  0.304626  0.305470  0.358085  1
  Ti  Ti2  1  0.804626  0.805470  0.358085  1
  Ti  Ti3  1  0.864428  0.365273  0.306093  1
  Ti  Ti4  1  0.364428  0.865273  0.306093  1
  Ti  Ti5  1  0.298610  0.049447  0.323358  1
  Ti  Ti6  1  0.798610  0.549447  0.323358  1
  Ti  Ti7  1  0.739622  0.990468  0.375812  1
  Ti  Ti8  1  0.239622  0.490468  0.375812  1
  Ti  Ti9  1  0.924161  0.175044  0.323288  1
  Ti  Ti10  1  0.424161  0.675044  0.323288  1
  Ti  Ti11  1  0.364382  0.115272  0.376458  1
  Ti  Ti12  1  0.864382  0.615272  0.376458  1
  Ti  Ti13  1  0.114428  0.115273  0.306093  1
  Ti  Ti14  1  0.614428  0.615273  0.306093  1
  Ti  Ti15  1  0.554626  0.055470  0.358085  1
  Ti  Ti16  1  0.054626  0.555470  0.358085  1
  Ti  Ti17  1  0.048610  0.299447  0.323358  1
  Ti  Ti18  1  0.548610  0.799447  0.323358  1
  Ti  Ti19  1  0.489622  0.240468  0.375812  1
  Ti  Ti20  1  0.989622  0.740468  0.375812  1
  Ti  Ti21  1  0.174161  0.925044  0.323288  1
  Ti  Ti22  1  0.674161  0.425044  0.323288  1
  Ti  Ti23  1  0.614382  0.865272  0.376458  1
  Ti  Ti24  1  0.114382  0.365272  0.376458  1
  Ti  Ti25  1  0.239688  0.990505  0.376614  1
  Ti  Ti26  1  0.739688  0.490505  0.376614  1
  Ti  Ti27  1  0.800689  0.051494  0.324196  1
  Ti  Ti28  1  0.300689  0.551494  0.324196  1
  Ti  Ti29  1  0.364311  0.365180  0.307082  1
  Ti  Ti30  1  0.864311  0.865180  0.307082  1
  Ti  Ti31  1  0.804044  0.304927  0.357671  1
  Ti  Ti32  1  0.304044  0.804927  0.357671  1
  Ti  Ti33  1  0.930801  0.931613  0.357683  1
  Ti  Ti34  1  0.430801  0.431613  0.357683  1
  Ti  Ti35  1  0.487896  0.988675  0.305432  1
  Ti  Ti36  1  0.987896  0.488675  0.305432  1
  Ti  Ti37  1  0.989688  0.240505  0.376614  1
  Ti  Ti38  1  0.489688  0.740505  0.376614  1
  Ti  Ti39  1  0.550689  0.301494  0.324196  1
  Ti  Ti40  1  0.050689  0.801494  0.324196  1
  Ti  Ti41  1  0.054044  0.054927  0.357671  1
  Ti  Ti42  1  0.554044  0.554927  0.357671  1
  Ti  Ti43  1  0.614311  0.115180  0.307082  1
  Ti  Ti44  1  0.114311  0.615180  0.307082  1
  Ti  Ti45  1  0.237896  0.238675  0.305432  1
  Ti  Ti46  1  0.737896  0.738675  0.305432  1
  Ti  Ti47  1  0.680801  0.181613  0.357683  1
  Ti  Ti48  1  0.180801  0.681613  0.357683  1
  Ti  Ti49  1  0.188532  0.189417  0.465121  1
  Ti  Ti50  1  0.688532  0.689417  0.465121  1
  Ti  Ti51  1  0.746357  0.247222  0.411865  1
  Ti  Ti52  1  0.246357  0.747222  0.411865  1
  Ti  Ti53  1  0.180635  0.931499  0.429685  1
  Ti  Ti54  1  0.680635  0.431499  0.429685  1
  Ti  Ti55  1  0.622899  0.873785  0.482694  1
  Ti  Ti56  1  0.122899  0.373785  0.482694  1
  Ti  Ti57  1  0.804969  0.055870  0.430114  1
  Ti  Ti58  1  0.304969  0.555870  0.430114  1
  Ti  Ti59  1  0.247371  0.998293  0.483379  1
  Ti  Ti60  1  0.747371  0.498293  0.483379  1
  Ti  Ti61  1  0.996357  0.997222  0.411865  1
  Ti  Ti62  1  0.496357  0.497222  0.411865  1
  Ti  Ti63  1  0.438532  0.939417  0.465121  1
  Ti  Ti64  1  0.938532  0.439417  0.465121  1
  Ti  Ti65  1  0.930635  0.181499  0.429685  1
  Ti  Ti66  1  0.430635  0.681499  0.429685  1
  Ti  Ti67  1  0.372899  0.123785  0.482694  1
  Ti  Ti68  1  0.872899  0.623785  0.482694  1
  Ti  Ti69  1  0.054969  0.805870  0.430114  1
  Ti  Ti70  1  0.554969  0.305870  0.430114  1
  Ti  Ti71  1  0.497371  0.748293  0.483379  1
  Ti  Ti72  1  0.997371  0.248293  0.483379  1
  Ti  Ti73  1  0.123153  0.874007  0.483293  1
  Ti  Ti74  1  0.623153  0.374007  0.483293  1
  Ti  Ti75  1  0.681412  0.932249  0.429628  1
  Ti  Ti76  1  0.181412  0.432249  0.429628  1
  Ti  Ti77  1  0.246037  0.246935  0.411462  1
  Ti  Ti78  1  0.746037  0.746935  0.411462  1
  Ti  Ti79  1  0.687957  0.188870  0.464965  1
  Ti  Ti80  1  0.187957  0.688870  0.464965  1
  Ti  Ti81  1  0.814391  0.815239  0.464460  1
  Ti  Ti82  1  0.314391  0.315239  0.464460  1
  Ti  Ti83  1  0.371431  0.872257  0.411540  1
  Ti  Ti84  1  0.871431  0.372257  0.411540  1
  Ti  Ti85  1  0.873153  0.124007  0.483293  1
  Ti  Ti86  1  0.373153  0.624007  0.483293  1
  Ti  Ti87  1  0.431412  0.182249  0.429628  1
  Ti  Ti88  1  0.931412  0.682249  0.429628  1
  Ti  Ti89  1  0.937957  0.938870  0.464965  1
  Ti  Ti90  1  0.437957  0.438870  0.464965  1
  Ti  Ti91  1  0.496037  0.996935  0.411462  1
  Ti  Ti92  1  0.996037  0.496935  0.411462  1
  Ti  Ti93  1  0.121431  0.122257  0.411540  1
  Ti  Ti94  1  0.621431  0.622257  0.411540  1
  Ti  Ti95  1  0.564391  0.065239  0.464460  1
  Ti  Ti96  1  0.064391  0.565239  0.464460  1
  Ti  Ti97  1  0.072554  0.073478  0.571829  1
  Ti  Ti98  1  0.572554  0.573478  0.571829  1
  Ti  Ti99  1  0.630290  0.131193  0.518819  1
  Ti  Ti100  1  0.130290  0.631193  0.518819  1
  Ti  Ti101  1  0.064657  0.815560  0.536393  1
  Ti  Ti102  1  0.564657  0.315560  0.536393  1
  Ti  Ti103  1  0.506832  0.757756  0.589648  1
  Ti  Ti104  1  0.006832  0.257756  0.589648  1
  Ti  Ti105  1  0.688798  0.939738  0.537053  1
  Ti  Ti106  1  0.188798  0.439738  0.537053  1
  Ti  Ti107  1  0.131758  0.882720  0.589973  1
  Ti  Ti108  1  0.631758  0.382720  0.589973  1
  Ti  Ti109  1  0.880290  0.881193  0.518819  1
  Ti  Ti110  1  0.380290  0.381193  0.518819  1
  Ti  Ti111  1  0.322554  0.823478  0.571829  1
  Ti  Ti112  1  0.822554  0.323478  0.571829  1
  Ti  Ti113  1  0.814657  0.065560  0.536393  1
  Ti  Ti114  1  0.314657  0.565560  0.536393  1
  Ti  Ti115  1  0.256832  0.007756  0.589648  1
  Ti  Ti116  1  0.756832  0.507756  0.589648  1
  Ti  Ti117  1  0.938798  0.689738  0.537053  1
  Ti  Ti118  1  0.438798  0.189738  0.537053  1
  Ti  Ti119  1  0.381758  0.632720  0.589973  1
  Ti  Ti120  1  0.881758  0.132720  0.589973  1
  Ti  Ti121  1  0.007152  0.758042  0.590051  1
  Ti  Ti122  1  0.507152  0.258042  0.590051  1
  Ti  Ti123  1  0.565232  0.816107  0.536548  1
  Ti  Ti124  1  0.065232  0.316107  0.536548  1
  Ti  Ti125  1  0.130036  0.130970  0.518221  1
  Ti  Ti126  1  0.630036  0.630970  0.518221  1
  Ti  Ti127  1  0.571777  0.072728  0.571886  1
  Ti  Ti128  1  0.071777  0.572728  0.571886  1
  Ti  Ti129  1  0.698220  0.699107  0.571399  1
  Ti  Ti130  1  0.198220  0.199107  0.571399  1
  Ti  Ti131  1  0.255818  0.756684  0.518135  1
  Ti  Ti132  1  0.755818  0.256684  0.518135  1
  Ti  Ti133  1  0.757152  0.008042  0.590051  1
  Ti  Ti134  1  0.257152  0.508042  0.590051  1
  Ti  Ti135  1  0.315232  0.066107  0.536548  1
  Ti  Ti136  1  0.815232  0.566107  0.536548  1
  Ti  Ti137  1  0.821777  0.822728  0.571886  1
  Ti  Ti138  1  0.321777  0.322728  0.571886  1
  Ti  Ti139  1  0.380036  0.880970  0.518221  1
  Ti  Ti140  1  0.880036  0.380970  0.518221  1
  Ti  Ti141  1  0.005818  0.006684  0.518135  1
  Ti  Ti142  1  0.505818  0.506684  0.518135  1
  Ti  Ti143  1  0.448220  0.949107  0.571399  1
  Ti  Ti144  1  0.948220  0.449107  0.571399  1
  Ti  Ti145  1  0.954579  0.955531  0.678155  1
  Ti  Ti146  1  0.454579  0.455531  0.678155  1
  Ti  Ti147  1  0.513567  0.014509  0.625701  1
  Ti  Ti148  1  0.013567  0.514509  0.625701  1
  Ti  Ti149  1  0.948563  0.699508  0.643428  1
  Ti  Ti150  1  0.448563  0.199508  0.643428  1
  Ti  Ti151  1  0.388761  0.639704  0.695421  1
  Ti  Ti152  1  0.888761  0.139704  0.695421  1
  Ti  Ti153  1  0.572388  0.823365  0.643830  1
  Ti  Ti154  1  0.072388  0.323365  0.643830  1
  Ti  Ti155  1  0.015293  0.766302  0.696081  1
  Ti  Ti156  1  0.515293  0.266302  0.696081  1
  Ti  Ti157  1  0.763567  0.764509  0.625701  1
  Ti  Ti158  1  0.263567  0.264509  0.625701  1
  Ti  Ti159  1  0.204579  0.705531  0.678155  1
  Ti  Ti160  1  0.704579  0.205531  0.678155  1
  Ti  Ti161  1  0.698563  0.949508  0.643428  1
  Ti  Ti162  1  0.198563  0.449508  0.643428  1
  Ti  Ti163  1  0.138761  0.889704  0.695421  1
  Ti  Ti164  1  0.638761  0.389704  0.695421  1
  Ti  Ti165  1  0.822388  0.573365  0.643830  1
  Ti  Ti166  1  0.322388  0.073365  0.643830  1
  Ti  Ti167  1  0.265293  0.516302  0.696081  1
  Ti  Ti168  1  0.765293  0.016302  0.696081  1
  Ti  Ti169  1  0.888878  0.639798  0.694431  1
  Ti  Ti170  1  0.388878  0.139798  0.694431  1
  Ti  Ti171  1  0.449145  0.700051  0.643843  1
  Ti  Ti172  1  0.949145  0.200051  0.643843  1
  Ti  Ti173  1  0.013501  0.014472  0.624900  1
  Ti  Ti174  1  0.513501  0.514472  0.624900  1
  Ti  Ti175  1  0.452500  0.953483  0.677317  1
  Ti  Ti176  1  0.952500  0.453483  0.677317  1
  Ti  Ti177  1  0.579028  0.579933  0.678225  1
  Ti  Ti178  1  0.079028  0.079933  0.678225  1
  Ti  Ti179  1  0.138807  0.639705  0.625056  1
  Ti  Ti180  1  0.638807  0.139705  0.625056  1
  Ti  Ti181  1  0.638878  0.889798  0.694431  1
  Ti  Ti182  1  0.138878  0.389798  0.694431  1
  Ti  Ti183  1  0.199145  0.950051  0.643843  1
  Ti  Ti184  1  0.699145  0.450051  0.643843  1
  Ti  Ti185  1  0.702500  0.703483  0.677317  1
  Ti  Ti186  1  0.202500  0.203483  0.677317  1
  Ti  Ti187  1  0.263501  0.764472  0.624900  1
  Ti  Ti188  1  0.763501  0.264472  0.624900  1
  Ti  Ti189  1  0.888807  0.889705  0.625056  1
  Ti  Ti190  1  0.388807  0.389705  0.625056  1
  Ti  Ti191  1  0.329028  0.829933  0.678225  1
  Ti  Ti192  1  0.829028  0.329933  0.678225  1
  Al  Al193  1  0.865626  0.116482  0.377090  1
  Al  Al194  1  0.365626  0.616482  0.377090  1
  Al  Al195  1  0.425013  0.175842  0.323924  1
  Al  Al196  1  0.925013  0.675842  0.323924  1
  Al  Al197  1  0.115626  0.866482  0.377090  1
  Al  Al198  1  0.615626  0.366482  0.377090  1
  Al  Al199  1  0.675013  0.925842  0.323924  1
  Al  Al200  1  0.175013  0.425842  0.323924  1
  Al  Al201  1  0.988961  0.989798  0.305387  1
  Al  Al202  1  0.488961  0.489798  0.305387  1
  Al  Al203  1  0.428787  0.929632  0.358531  1
  Al  Al204  1  0.928787  0.429632  0.358531  1
  Al  Al205  1  0.178787  0.179632  0.358531  1
  Al  Al206  1  0.678787  0.679632  0.358531  1
  Al  Al207  1  0.738961  0.239798  0.305387  1
  Al  Al208  1  0.238961  0.739798  0.305387  1
  Al  Al209  1  0.748794  0.999684  0.483983  1
  Al  Al210  1  0.248794  0.499684  0.483983  1
  Al  Al211  1  0.306917  0.057790  0.430226  1
  Al  Al212  1  0.806917  0.557790  0.430226  1
  Al  Al213  1  0.998794  0.749684  0.483983  1
  Al  Al214  1  0.498794  0.249684  0.483983  1
  Al  Al215  1  0.556917  0.807790  0.430226  1
  Al  Al216  1  0.056917  0.307790  0.430226  1
  Al  Al217  1  0.870422  0.871281  0.410576  1
  Al  Al218  1  0.370422  0.371281  0.410576  1
  Al  Al219  1  0.312327  0.813204  0.464494  1
  Al  Al220  1  0.812327  0.313204  0.464494  1
  Al  Al221  1  0.062327  0.063204  0.464494  1
  Al  Al222  1  0.562327  0.563204  0.464494  1
  Al  Al223  1  0.620422  0.121281  0.410576  1
  Al  Al224  1  0.120422  0.621281  0.410576  1
  Al  Al225  1  0.632767  0.883696  0.590937  1
  Al  Al226  1  0.132767  0.383696  0.590937  1
  Al  Al227  1  0.190862  0.941773  0.537019  1
  Al  Al228  1  0.690862  0.441773  0.537019  1
  Al  Al229  1  0.882767  0.633696  0.590937  1
  Al  Al230  1  0.382767  0.133696  0.590937  1
  Al  Al231  1  0.440862  0.691773  0.537019  1
  Al  Al232  1  0.940862  0.191773  0.537019  1
  Al  Al233  1  0.754395  0.755293  0.517530  1
  Al  Al234  1  0.254395  0.255293  0.517530  1
  Al  Al235  1  0.196272  0.697188  0.571287  1
  Al  Al236  1  0.696272  0.197188  0.571287  1
  Al  Al237  1  0.946272  0.947188  0.571287  1
  Al  Al238  1  0.446272  0.447188  0.571287  1
  Al  Al239  1  0.504395  0.005293  0.517530  1
  Al  Al240  1  0.004395  0.505293  0.517530  1
  Al  Al241  1  0.514228  0.765179  0.696126  1
  Al  Al242  1  0.014228  0.265179  0.696126  1
  Al  Al243  1  0.074402  0.825345  0.642982  1
  Al  Al244  1  0.574402  0.325345  0.642982  1
  Al  Al245  1  0.764228  0.515179  0.696126  1
  Al  Al246  1  0.264228  0.015179  0.696126  1
  Al  Al247  1  0.324402  0.575345  0.642982  1
  Al  Al248  1  0.824402  0.075345  0.642982  1
  Al  Al249  1  0.637563  0.638496  0.624423  1
  Al  Al250  1  0.137563  0.138496  0.624423  1
  Al  Al251  1  0.078176  0.579135  0.677589  1
  Al  Al252  1  0.578176  0.079135  0.677589  1
  Al  Al253  1  0.828176  0.829135  0.677589  1
  Al  Al254  1  0.328176  0.329135  0.677589  1
  Al  Al255  1  0.387563  0.888496  0.624423  1
  Al  Al256  1  0.887563  0.388496  0.624423  1
