# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.09406990
_cell_length_b   7.34996267
_cell_length_c   46.72031015
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.42926648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti108 Al36'
_cell_volume   5127.19995885
_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  0.406608  0.666185  0.334975  1
  Ti  Ti2  1  0.722223  0.063519  0.284772  1
  Ti  Ti3  1  0.064826  0.863720  0.308268  1
  Ti  Ti4  1  0.187789  0.101331  0.342830  1
  Ti  Ti5  1  0.496635  0.486925  0.293154  1
  Ti  Ti6  1  0.846392  0.301885  0.316607  1
  Ti  Ti7  1  0.347085  0.297136  0.317135  1
  Ti  Ti8  1  0.689326  0.103846  0.342380  1
  Ti  Ti9  1  0.003330  0.500353  0.291961  1
  Ti  Ti10  1  0.233266  0.766637  0.321602  1
  Ti  Ti11  1  0.543403  0.162005  0.273552  1
  Ti  Ti12  1  0.893913  0.968120  0.295529  1
  Ti  Ti13  1  0.393076  0.963428  0.296291  1
  Ti  Ti14  1  0.736204  0.769190  0.321363  1
  Ti  Ti15  1  0.052480  0.168298  0.272987  1
  Ti  Ti16  1  0.173086  0.401247  0.304529  1
  Ti  Ti17  1  0.517477  0.198416  0.330346  1
  Ti  Ti18  1  0.833355  0.606237  0.280735  1
  Ti  Ti19  1  0.436919  0.071890  0.411721  1
  Ti  Ti20  1  0.750647  0.468273  0.359791  1
  Ti  Ti21  1  0.094182  0.271155  0.386446  1
  Ti  Ti22  1  0.216755  0.506862  0.420374  1
  Ti  Ti23  1  0.530868  0.900756  0.368585  1
  Ti  Ti24  1  0.873327  0.705461  0.394815  1
  Ti  Ti25  1  0.375616  0.706336  0.394499  1
  Ti  Ti26  1  0.718511  0.509176  0.419929  1
  Ti  Ti27  1  0.033683  0.905496  0.368630  1
  Ti  Ti28  1  0.263073  0.172379  0.398761  1
  Ti  Ti29  1  0.576073  0.564768  0.347445  1
  Ti  Ti30  1  0.919330  0.371560  0.373197  1
  Ti  Ti31  1  0.421932  0.371841  0.372692  1
  Ti  Ti32  1  0.764816  0.175069  0.398381  1
  Ti  Ti33  1  0.078948  0.570054  0.347331  1
  Ti  Ti34  1  0.202038  0.806806  0.381279  1
  Ti  Ti35  1  0.545016  0.608492  0.407103  1
  Ti  Ti36  1  0.858066  0.006132  0.355202  1
  Ti  Ti37  1  0.465723  0.478738  0.488873  1
  Ti  Ti38  1  0.779403  0.875080  0.437397  1
  Ti  Ti39  1  0.122662  0.676932  0.463210  1
  Ti  Ti40  1  0.245652  0.912825  0.497447  1
  Ti  Ti41  1  0.559692  0.308238  0.446048  1
  Ti  Ti42  1  0.902571  0.110887  0.471684  1
  Ti  Ti43  1  0.404524  0.113044  0.471535  1
  Ti  Ti44  1  0.747411  0.915808  0.497215  1
  Ti  Ti45  1  0.061283  0.311242  0.445880  1
  Ti  Ti46  1  0.292344  0.579241  0.475903  1
  Ti  Ti47  1  0.606167  0.974007  0.424446  1
  Ti  Ti48  1  0.949112  0.777618  0.450243  1
  Ti  Ti49  1  0.451071  0.779262  0.450009  1
  Ti  Ti50  1  0.793969  0.582136  0.475664  1
  Ti  Ti51  1  0.107992  0.977446  0.424333  1
  Ti  Ti52  1  0.230958  0.213660  0.458550  1
  Ti  Ti53  1  0.574114  0.015553  0.484292  1
  Ti  Ti54  1  0.887881  0.411501  0.432850  1
  Ti  Ti55  1  0.494808  0.885542  0.566030  1
  Ti  Ti56  1  0.808576  0.281490  0.514589  1
  Ti  Ti57  1  0.151732  0.083384  0.540331  1
  Ti  Ti58  1  0.274697  0.319597  0.574548  1
  Ti  Ti59  1  0.588720  0.714907  0.523217  1
  Ti  Ti60  1  0.931618  0.517781  0.548872  1
  Ti  Ti61  1  0.433578  0.519425  0.548638  1
  Ti  Ti62  1  0.776523  0.323036  0.574435  1
  Ti  Ti63  1  0.090345  0.717802  0.522978  1
  Ti  Ti64  1  0.321406  0.985801  0.553001  1
  Ti  Ti65  1  0.635278  0.381235  0.501666  1
  Ti  Ti66  1  0.978165  0.183999  0.527346  1
  Ti  Ti67  1  0.480118  0.186156  0.527197  1
  Ti  Ti68  1  0.822997  0.988805  0.552833  1
  Ti  Ti69  1  0.137038  0.384218  0.501434  1
  Ti  Ti70  1  0.260028  0.620111  0.535671  1
  Ti  Ti71  1  0.603287  0.421963  0.561484  1
  Ti  Ti72  1  0.916966  0.818306  0.510008  1
  Ti  Ti73  1  0.524623  0.290911  0.643679  1
  Ti  Ti74  1  0.837673  0.688551  0.591778  1
  Ti  Ti75  1  0.180652  0.490237  0.617602  1
  Ti  Ti76  1  0.303742  0.726989  0.651550  1
  Ti  Ti77  1  0.617874  0.121974  0.600500  1
  Ti  Ti78  1  0.960758  0.925202  0.626189  1
  Ti  Ti79  1  0.463359  0.925484  0.625684  1
  Ti  Ti80  1  0.806616  0.732275  0.651435  1
  Ti  Ti81  1  0.119616  0.124664  0.600119  1
  Ti  Ti82  1  0.349007  0.391547  0.630251  1
  Ti  Ti83  1  0.664179  0.787868  0.578952  1
  Ti  Ti84  1  0.007074  0.590707  0.604382  1
  Ti  Ti85  1  0.509363  0.591582  0.604066  1
  Ti  Ti86  1  0.851822  0.396287  0.630296  1
  Ti  Ti87  1  0.165935  0.790181  0.578507  1
  Ti  Ti88  1  0.288508  0.025888  0.612435  1
  Ti  Ti89  1  0.632043  0.828770  0.639090  1
  Ti  Ti90  1  0.945770  0.225153  0.587160  1
  Ti  Ti91  1  0.549334  0.690806  0.718146  1
  Ti  Ti92  1  0.865212  0.098627  0.668535  1
  Ti  Ti93  1  0.209604  0.895796  0.694352  1
  Ti  Ti94  1  0.330209  0.128745  0.725894  1
  Ti  Ti95  1  0.646485  0.527854  0.677518  1
  Ti  Ti96  1  0.989614  0.333616  0.702590  1
  Ti  Ti97  1  0.488776  0.328924  0.703352  1
  Ti  Ti98  1  0.839286  0.135038  0.725329  1
  Ti  Ti99  1  0.149424  0.530406  0.677279  1
  Ti  Ti100  1  0.379359  0.796691  0.706920  1
  Ti  Ti101  1  0.693363  0.193197  0.656501  1
  Ti  Ti102  1  0.035604  0.999907  0.681745  1
  Ti  Ti103  1  0.536297  0.995158  0.682274  1
  Ti  Ti104  1  0.886055  0.810118  0.705727  1
  Ti  Ti105  1  0.194900  0.195712  0.656051  1
  Ti  Ti106  1  0.317863  0.433324  0.690613  1
  Ti  Ti107  1  0.660466  0.233524  0.714109  1
  Ti  Ti108  1  0.976081  0.630859  0.663906  1
  Al  Al109  1  0.222012  0.063435  0.284513  1
  Al  Al110  1  0.563848  0.858626  0.308963  1
  Al  Al111  1  0.908165  0.671161  0.335266  1
  Al  Al112  1  0.329677  0.594633  0.281440  1
  Al  Al113  1  0.673643  0.402028  0.304432  1
  Al  Al114  1  0.016509  0.201743  0.331204  1
  Al  Al115  1  0.250162  0.469426  0.360213  1
  Al  Al116  1  0.593290  0.271072  0.385943  1
  Al  Al117  1  0.935900  0.074570  0.411426  1
  Al  Al118  1  0.359417  1.002305  0.356025  1
  Al  Al119  1  0.702415  0.805171  0.381318  1
  Al  Al120  1  0.045531  0.607905  0.407359  1
  Al  Al121  1  0.279017  0.876554  0.437290  1
  Al  Al122  1  0.622021  0.678272  0.463015  1
  Al  Al123  1  0.964898  0.481085  0.488736  1
  Al  Al124  1  0.388719  0.408967  0.432956  1
  Al  Al125  1  0.731613  0.211998  0.458635  1
  Al  Al126  1  0.074665  0.014141  0.484462  1
  Al  Al127  1  0.308024  0.282902  0.514418  1
  Al  Al128  1  0.651077  0.085045  0.540246  1
  Al  Al129  1  0.993971  0.888076  0.565924  1
  Al  Al130  1  0.417792  0.815959  0.510145  1
  Al  Al131  1  0.760669  0.618771  0.535866  1
  Al  Al132  1  0.103672  0.420489  0.561591  1
  Al  Al133  1  0.337159  0.689138  0.591522  1
  Al  Al134  1  0.680275  0.491872  0.617563  1
  Al  Al135  1  0.023273  0.294738  0.642856  1
  Al  Al136  1  0.446789  0.222473  0.587455  1
  Al  Al137  1  0.789400  0.025971  0.612938  1
  Al  Al138  1  0.132527  0.827617  0.638668  1
  Al  Al139  1  0.366180  0.095300  0.667677  1
  Al  Al140  1  0.709047  0.895015  0.694449  1
  Al  Al141  1  0.053013  0.702410  0.717441  1
  Al  Al142  1  0.474524  0.625883  0.663615  1
  Al  Al143  1  0.818841  0.438417  0.689918  1
  Al  Al144  1  0.160677  0.233608  0.714368  1
