# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17083164
_cell_length_b   14.43678623
_cell_length_c   47.58173310
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti120 Al40'
_cell_volume   5976.41514376
_cell_formula_units_Z   40
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  0.904212  0.869265  0.351508  1
  Ti  Ti2  1  0.693535  0.447880  0.331521  1
  Ti  Ti3  1  0.798116  0.656803  0.341527  1
  Ti  Ti4  1  0.587070  0.234817  0.322629  1
  Ti  Ti5  1  0.366965  0.794638  0.295232  1
  Ti  Ti6  1  0.624623  0.310029  0.378262  1
  Ti  Ti7  1  0.571546  0.703836  0.275482  1
  Ti  Ti8  1  0.827054  0.214888  0.357075  1
  Ti  Ti9  1  0.673291  0.907211  0.285572  1
  Ti  Ti10  1  0.933670  0.428017  0.365277  1
  Ti  Ti11  1  0.501712  0.563962  0.318200  1
  Ti  Ti12  1  0.286426  0.133804  0.303159  1
  Ti  Ti13  1  0.071546  0.703836  0.275482  1
  Ti  Ti14  1  0.327054  0.214888  0.357075  1
  Ti  Ti15  1  0.173291  0.907211  0.285572  1
  Ti  Ti16  1  0.433670  0.428017  0.365277  1
  Ti  Ti17  1  1.001712  0.563962  0.318200  1
  Ti  Ti18  1  0.786426  0.133804  0.303159  1
  Ti  Ti19  1  0.404212  0.869265  0.351508  1
  Ti  Ti20  1  0.193535  0.447880  0.331521  1
  Ti  Ti21  1  0.298116  0.656803  0.341527  1
  Ti  Ti22  1  0.087070  0.234817  0.322629  1
  Ti  Ti23  1  0.866965  0.794638  0.295232  1
  Ti  Ti24  1  0.124623  0.310029  0.378262  1
  Ti  Ti25  1  0.372653  0.806153  0.455003  1
  Ti  Ti26  1  0.163298  0.387447  0.434466  1
  Ti  Ti27  1  0.266848  0.594366  0.445582  1
  Ti  Ti28  1  0.011129  0.083052  0.361170  1
  Ti  Ti29  1  0.835646  0.732097  0.398585  1
  Ti  Ti30  1  0.050112  0.160965  0.418266  1
  Ti  Ti31  1  0.037643  0.636145  0.375656  1
  Ti  Ti32  1  0.250388  0.061703  0.395845  1
  Ti  Ti33  1  0.143175  0.847058  0.386504  1
  Ti  Ti34  1  0.398612  0.357904  0.468841  1
  Ti  Ti35  1  0.968873  0.498499  0.422265  1
  Ti  Ti36  1  0.712046  0.984858  0.339858  1
  Ti  Ti37  1  0.537643  0.636145  0.375656  1
  Ti  Ti38  1  0.750388  0.061703  0.395845  1
  Ti  Ti39  1  0.643175  0.847058  0.386504  1
  Ti  Ti40  1  0.898612  0.357904  0.468841  1
  Ti  Ti41  1  0.468873  0.498499  0.422265  1
  Ti  Ti42  1  0.212046  0.984858  0.339858  1
  Ti  Ti43  1  0.872653  0.806153  0.455003  1
  Ti  Ti44  1  0.663298  0.387447  0.434466  1
  Ti  Ti45  1  0.766848  0.594366  0.445582  1
  Ti  Ti46  1  0.511129  0.083052  0.361170  1
  Ti  Ti47  1  0.335646  0.732097  0.398585  1
  Ti  Ti48  1  0.550112  0.160965  0.418266  1
  Ti  Ti49  1  0.838354  0.737509  0.558927  1
  Ti  Ti50  1  0.584130  0.229094  0.475941  1
  Ti  Ti51  1  0.732218  0.525027  0.548676  1
  Ti  Ti52  1  0.478527  0.017692  0.464707  1
  Ti  Ti53  1  0.302351  0.665481  0.502464  1
  Ti  Ti54  1  0.513227  0.087204  0.521866  1
  Ti  Ti55  1  0.504185  0.569251  0.479482  1
  Ti  Ti56  1  0.715519  0.991881  0.498739  1
  Ti  Ti57  1  0.609700  0.780071  0.488778  1
  Ti  Ti58  1  0.819454  0.199566  0.510324  1
  Ti  Ti59  1  0.433029  0.426829  0.526119  1
  Ti  Ti60  1  0.180578  0.921902  0.442056  1
  Ti  Ti61  1  0.004185  0.569251  0.479482  1
  Ti  Ti62  1  0.215519  0.991881  0.498739  1
  Ti  Ti63  1  0.109700  0.780071  0.488778  1
  Ti  Ti64  1  0.319454  0.199566  0.510324  1
  Ti  Ti65  1  0.933029  0.426829  0.526119  1
  Ti  Ti66  1  0.680578  0.921902  0.442056  1
  Ti  Ti67  1  0.338354  0.737509  0.558927  1
  Ti  Ti68  1  0.084130  0.229094  0.475941  1
  Ti  Ti69  1  0.232218  0.525027  0.548676  1
  Ti  Ti70  1  0.978527  0.017692  0.464707  1
  Ti  Ti71  1  0.802351  0.665481  0.502464  1
  Ti  Ti72  1  0.013227  0.087204  0.521866  1
  Ti  Ti73  1  0.308621  0.678029  0.660423  1
  Ti  Ti74  1  0.049360  0.159552  0.578105  1
  Ti  Ti75  1  0.156093  0.372932  0.588504  1
  Ti  Ti76  1  0.943646  0.947922  0.568257  1
  Ti  Ti77  1  0.767423  0.595584  0.605900  1
  Ti  Ti78  1  0.981131  0.023107  0.624978  1
  Ti  Ti79  1  0.970719  0.502161  0.583500  1
  Ti  Ti80  1  0.182938  0.926751  0.601858  1
  Ti  Ti81  1  0.077130  0.714916  0.592866  1
  Ti  Ti82  1  0.288604  0.137910  0.612468  1
  Ti  Ti83  1  0.859159  0.279041  0.566355  1
  Ti  Ti84  1  0.645455  0.851605  0.545215  1
  Ti  Ti85  1  0.470719  0.502161  0.583500  1
  Ti  Ti86  1  0.682938  0.926751  0.601858  1
  Ti  Ti87  1  0.577130  0.714916  0.592866  1
  Ti  Ti88  1  0.788604  0.137910  0.612468  1
  Ti  Ti89  1  0.359159  0.279041  0.566355  1
  Ti  Ti90  1  0.145455  0.851605  0.545215  1
  Ti  Ti91  1  0.808621  0.678029  0.660423  1
  Ti  Ti92  1  0.549360  0.159552  0.578105  1
  Ti  Ti93  1  0.656093  0.372932  0.588504  1
  Ti  Ti94  1  0.443646  0.947922  0.568257  1
  Ti  Ti95  1  0.267423  0.595584  0.605900  1
  Ti  Ti96  1  0.481131  0.023107  0.624978  1
  Ti  Ti97  1  0.734485  0.529751  0.699753  1
  Ti  Ti98  1  0.517032  0.095074  0.681841  1
  Ti  Ti99  1  0.622095  0.304625  0.690501  1
  Ti  Ti100  1  0.412440  0.885600  0.671578  1
  Ti  Ti101  1  0.193007  0.446675  0.646609  1
  Ti  Ti102  1  0.448059  0.957155  0.727155  1
  Ti  Ti103  1  0.395200  0.351290  0.623862  1
  Ti  Ti104  1  0.651457  0.863861  0.704881  1
  Ti  Ti105  1  0.545421  0.651463  0.694744  1
  Ti  Ti106  1  0.754798  0.070784  0.714106  1
  Ti  Ti107  1  0.327139  0.215022  0.669638  1
  Ti  Ti108  1  0.113797  0.788321  0.649065  1
  Ti  Ti109  1  0.895200  0.351290  0.623862  1
  Ti  Ti110  1  0.151457  0.863861  0.704881  1
  Ti  Ti111  1  0.045421  0.651463  0.694744  1
  Ti  Ti112  1  0.254798  0.070784  0.714106  1
  Ti  Ti113  1  0.827139  0.215022  0.669638  1
  Ti  Ti114  1  0.613797  0.788321  0.649065  1
  Ti  Ti115  1  0.234485  0.529751  0.699753  1
  Ti  Ti116  1  0.017032  0.095074  0.681841  1
  Ti  Ti117  1  0.122095  0.304625  0.690501  1
  Ti  Ti118  1  0.912440  0.885600  0.671578  1
  Ti  Ti119  1  0.693007  0.446675  0.646609  1
  Ti  Ti120  1  0.948059  0.957155  0.727155  1
  Al  Al121  1  0.106122  0.772940  0.331103  1
  Al  Al122  1  0.894037  0.348853  0.311333  1
  Al  Al123  1  0.764082  0.588642  0.286279  1
  Al  Al124  1  0.973538  0.007876  0.305745  1
  Al  Al125  1  0.264082  0.588642  0.286279  1
  Al  Al126  1  0.473538  0.007876  0.305745  1
  Al  Al127  1  0.606122  0.772940  0.331103  1
  Al  Al128  1  0.394037  0.348853  0.311333  1
  Al  Al129  1  0.573731  0.708237  0.432765  1
  Al  Al130  1  0.363496  0.287748  0.412869  1
  Al  Al131  1  0.230683  0.522132  0.387989  1
  Al  Al132  1  0.442538  0.945878  0.407684  1
  Al  Al133  1  0.730683  0.522132  0.387989  1
  Al  Al134  1  0.942538  0.945878  0.407684  1
  Al  Al135  1  0.073731  0.708237  0.432765  1
  Al  Al136  1  0.863496  0.287748  0.412869  1
  Al  Al137  1  0.039745  0.640210  0.536638  1
  Al  Al138  1  0.785618  0.131994  0.453398  1
  Al  Al139  1  0.697399  0.455557  0.491175  1
  Al  Al140  1  0.908214  0.877167  0.511191  1
  Al  Al141  1  0.197399  0.455557  0.491175  1
  Al  Al142  1  0.408214  0.877167  0.511191  1
  Al  Al143  1  0.539745  0.640210  0.536638  1
  Al  Al144  1  0.285618  0.131994  0.453398  1
  Al  Al145  1  0.506261  0.573207  0.640033  1
  Al  Al146  1  0.251148  0.063026  0.556165  1
  Al  Al147  1  0.119867  0.300481  0.531931  1
  Al  Al148  1  0.376193  0.813144  0.614606  1
  Al  Al149  1  0.619867  0.300481  0.531931  1
  Al  Al150  1  0.876193  0.813144  0.614606  1
  Al  Al151  1  0.006261  0.573207  0.640033  1
  Al  Al152  1  0.751148  0.063026  0.556165  1
  Al  Al153  1  0.931161  0.422951  0.680961  1
  Al  Al154  1  0.719248  0.999345  0.658428  1
  Al  Al155  1  0.586492  0.233764  0.634230  1
  Al  Al156  1  0.843947  0.748643  0.715414  1
  Al  Al157  1  0.086492  0.233764  0.634230  1
  Al  Al158  1  0.343947  0.748643  0.715414  1
  Al  Al159  1  0.431161  0.422951  0.680961  1
  Al  Al160  1  0.219248  0.999345  0.658428  1
