# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70594229
_cell_length_b   17.72003231
_cell_length_c   51.42192575
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.73674932
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti108 Al36'
_cell_volume   5131.44177447
_cell_formula_units_Z   36
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  0.195401  0.113415  0.272273  1
  Ti  Ti2  1  0.820176  0.871836  0.321917  1
  Ti  Ti3  1  0.507156  0.493363  0.296070  1
  Ti  Ti4  1  0.431965  0.140238  0.317815  1
  Ti  Ti5  1  0.121105  0.761960  0.292551  1
  Ti  Ti6  1  0.740586  0.522995  0.342413  1
  Ti  Ti7  1  0.744688  0.020213  0.343111  1
  Ti  Ti8  1  0.433363  0.642327  0.317747  1
  Ti  Ti9  1  0.128283  0.258492  0.292057  1
  Ti  Ti10  1  0.695367  0.113415  0.272273  1
  Ti  Ti11  1  0.312164  0.871836  0.321917  1
  Ti  Ti12  1  0.003655  0.493364  0.296070  1
  Ti  Ti13  1  0.007185  0.989805  0.296360  1
  Ti  Ti14  1  0.695812  0.612559  0.273152  1
  Ti  Ti15  1  0.316314  0.371550  0.321370  1
  Ti  Ti16  1  0.239265  0.020213  0.343111  1
  Ti  Ti17  1  0.928482  0.642327  0.317747  1
  Ti  Ti18  1  0.617395  0.258491  0.292057  1
  Ti  Ti19  1  0.129367  0.252833  0.346980  1
  Ti  Ti20  1  0.748377  0.012695  0.398727  1
  Ti  Ti21  1  0.439536  0.632619  0.373072  1
  Ti  Ti22  1  0.360411  0.283344  0.394193  1
  Ti  Ti23  1  0.050674  0.902817  0.368699  1
  Ti  Ti24  1  0.670588  0.662989  0.420138  1
  Ti  Ti25  1  0.673631  0.162094  0.420333  1
  Ti  Ti26  1  0.364835  0.781571  0.394766  1
  Ti  Ti27  1  0.053769  0.401555  0.368391  1
  Ti  Ti28  1  0.621978  0.252832  0.346980  1
  Ti  Ti29  1  0.243104  0.012695  0.398727  1
  Ti  Ti30  1  0.932020  0.632619  0.373072  1
  Ti  Ti31  1  0.936643  0.130890  0.373623  1
  Ti  Ti32  1  0.626343  0.751494  0.347317  1
  Ti  Ti33  1  0.246539  0.511098  0.398816  1
  Ti  Ti34  1  0.168441  0.162094  0.420332  1
  Ti  Ti35  1  0.857761  0.781571  0.394766  1
  Ti  Ti36  1  0.548843  0.401555  0.368391  1
  Ti  Ti37  1  0.058355  0.392957  0.424211  1
  Ti  Ti38  1  0.678125  0.153575  0.475791  1
  Ti  Ti39  1  0.368357  0.773023  0.450139  1
  Ti  Ti40  1  0.290213  0.423738  0.471411  1
  Ti  Ti41  1  0.980263  0.043638  0.445747  1
  Ti  Ti42  1  0.600209  0.803745  0.497161  1
  Ti  Ti43  1  0.603622  0.302533  0.497369  1
  Ti  Ti44  1  0.293702  0.922207  0.471711  1
  Ti  Ti45  1  0.983802  0.541808  0.445880  1
  Ti  Ti46  1  0.552863  0.392957  0.424211  1
  Ti  Ti47  1  0.172474  0.153575  0.475791  1
  Ti  Ti48  1  0.862795  0.773022  0.450139  1
  Ti  Ti49  1  0.866173  0.271830  0.450200  1
  Ti  Ti50  1  0.556319  0.891537  0.424752  1
  Ti  Ti51  1  0.176284  0.651606  0.475990  1
  Ti  Ti52  1  0.098008  0.302533  0.497369  1
  Ti  Ti53  1  0.788255  0.922207  0.471711  1
  Ti  Ti54  1  0.478555  0.541808  0.445880  1
  Ti  Ti55  1  0.988204  0.533379  0.501487  1
  Ti  Ti56  1  0.607657  0.294104  0.552976  1
  Ti  Ti57  1  0.297957  0.913705  0.527145  1
  Ti  Ti58  1  0.220040  0.564082  0.548656  1
  Ti  Ti59  1  0.909928  0.184306  0.522866  1
  Ti  Ti60  1  0.529893  0.944375  0.574104  1
  Ti  Ti61  1  0.533349  0.442955  0.574645  1
  Ti  Ti62  1  0.223417  0.062890  0.548717  1
  Ti  Ti63  1  0.913738  0.682337  0.523064  1
  Ti  Ti64  1  0.482590  0.533379  0.501486  1
  Ti  Ti65  1  0.102410  0.294104  0.552976  1
  Ti  Ti66  1  0.792510  0.913705  0.527145  1
  Ti  Ti67  1  0.796000  0.412174  0.527445  1
  Ti  Ti68  1  0.486004  0.032166  0.501695  1
  Ti  Ti69  1  0.105949  0.792274  0.553109  1
  Ti  Ti70  1  0.027857  0.442954  0.574645  1
  Ti  Ti71  1  0.717856  0.062889  0.548716  1
  Ti  Ti72  1  0.408087  0.682337  0.523064  1
  Ti  Ti73  1  0.917771  0.673818  0.578523  1
  Ti  Ti74  1  0.537369  0.434357  0.630465  1
  Ti  Ti75  1  0.228451  0.054341  0.604090  1
  Ti  Ti76  1  0.149569  0.705021  0.625233  1
  Ti  Ti77  1  0.839673  0.324814  0.600040  1
  Ti  Ti78  1  0.459869  0.084418  0.651539  1
  Ti  Ti79  1  0.464234  0.583079  0.651876  1
  Ti  Ti80  1  0.154192  0.203293  0.625784  1
  Ti  Ti81  1  0.843109  0.823217  0.600129  1
  Ti  Ti82  1  0.412581  0.673818  0.578523  1
  Ti  Ti83  1  0.032443  0.434357  0.630465  1
  Ti  Ti84  1  0.721378  0.054341  0.604089  1
  Ti  Ti85  1  0.725801  0.552568  0.604663  1
  Ti  Ti86  1  0.415624  0.172923  0.578718  1
  Ti  Ti87  1  0.035538  0.933095  0.630156  1
  Ti  Ti88  1  0.956845  0.583079  0.651876  1
  Ti  Ti89  1  0.646676  0.203292  0.625784  1
  Ti  Ti90  1  0.337835  0.823217  0.600129  1
  Ti  Ti91  1  0.846947  0.815699  0.655745  1
  Ti  Ti92  1  0.468817  0.577421  0.706799  1
  Ti  Ti93  1  0.157730  0.193585  0.681109  1
  Ti  Ti94  1  0.079027  0.846107  0.702496  1
  Ti  Ti95  1  0.769898  0.464362  0.677486  1
  Ti  Ti96  1  0.390400  0.223353  0.725704  1
  Ti  Ti97  1  0.390845  0.722497  0.726583  1
  Ti  Ti98  1  0.082557  0.342548  0.702786  1
  Ti  Ti99  1  0.774048  0.964076  0.676939  1
  Ti  Ti100  1  0.341524  0.815699  0.655744  1
  Ti  Ti101  1  0.957929  0.577420  0.706799  1
  Ti  Ti102  1  0.652850  0.193585  0.681109  1
  Ti  Ti103  1  0.654247  0.695674  0.681041  1
  Ti  Ti104  1  0.345626  0.312917  0.656443  1
  Ti  Ti105  1  0.965107  0.073951  0.706305  1
  Ti  Ti106  1  0.890811  0.722497  0.726582  1
  Ti  Ti107  1  0.579056  0.342549  0.702786  1
  Ti  Ti108  1  0.266036  0.964076  0.676939  1
  Al  Al109  1  0.506910  0.990355  0.296374  1
  Al  Al110  1  0.195833  0.612518  0.272184  1
  Al  Al111  1  0.816346  0.371486  0.321193  1
  Al  Al112  1  0.931626  0.140917  0.318619  1
  Al  Al113  1  0.620798  0.762576  0.292617  1
  Al  Al114  1  0.240820  0.522527  0.343144  1
  Al  Al115  1  0.436082  0.132012  0.373130  1
  Al  Al116  1  0.126188  0.751803  0.347925  1
  Al  Al117  1  0.746088  0.511999  0.398521  1
  Al  Al118  1  0.860931  0.282304  0.394274  1
  Al  Al119  1  0.551213  0.901739  0.368976  1
  Al  Al120  1  0.171001  0.662164  0.420217  1
  Al  Al121  1  0.365629  0.272917  0.450120  1
  Al  Al122  1  0.055859  0.892456  0.424518  1
  Al  Al123  1  0.675776  0.652623  0.475866  1
  Al  Al124  1  0.790754  0.422655  0.471536  1
  Al  Al125  1  0.480762  0.042639  0.445934  1
  Al  Al126  1  0.100718  0.802726  0.497319  1
  Al  Al127  1  0.295458  0.413257  0.527320  1
  Al  Al128  1  0.985494  0.033185  0.501537  1
  Al  Al129  1  0.605450  0.793272  0.552922  1
  Al  Al130  1  0.720583  0.562995  0.548736  1
  Al  Al131  1  0.410436  0.183289  0.522990  1
  Al  Al132  1  0.030353  0.943455  0.574337  1
  Al  Al133  1  0.225281  0.553608  0.604582  1
  Al  Al134  1  0.915212  0.173748  0.578638  1
  Al  Al135  1  0.534999  0.934172  0.629880  1
  Al  Al136  1  0.650130  0.703899  0.625726  1
  Al  Al137  1  0.340124  0.323913  0.600335  1
  Al  Al138  1  0.960024  0.084109  0.650931  1
  Al  Al139  1  0.154586  0.694994  0.680237  1
  Al  Al140  1  0.845392  0.313385  0.655712  1
  Al  Al141  1  0.465414  0.073336  0.706239  1
  Al  Al142  1  0.579302  0.845557  0.702481  1
  Al  Al143  1  0.269866  0.464426  0.677663  1
  Al  Al144  1  0.890379  0.223394  0.726672  1
