# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70776047
_cell_length_b   15.82696083
_cell_length_c   48.89909363
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.59335510
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti90 Al30'
_cell_volume   4344.70958479
_cell_formula_units_Z   30
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  0.285230  0.938204  0.330626  1
  Ti  Ti2  1  0.938141  0.634578  0.360545  1
  Ti  Ti3  1  0.631614  0.241298  0.300786  1
  Ti  Ti4  1  0.580052  0.843767  0.291032  1
  Ti  Ti5  1  0.232504  0.538934  0.320115  1
  Ti  Ti6  1  0.883310  0.237245  0.350889  1
  Ti  Ti7  1  0.908574  0.691274  0.306113  1
  Ti  Ti8  1  0.561513  0.385774  0.336131  1
  Ti  Ti9  1  0.261297  0.994417  0.277165  1
  Ti  Ti10  1  0.780333  0.938204  0.330627  1
  Ti  Ti11  1  0.431076  0.634577  0.360547  1
  Ti  Ti12  1  0.130834  0.241291  0.300786  1
  Ti  Ti13  1  0.109470  0.784841  0.345738  1
  Ti  Ti14  1  0.807909  0.387817  0.287845  1
  Ti  Ti15  1  0.457483  0.088752  0.316171  1
  Ti  Ti16  1  0.404068  0.691277  0.306115  1
  Ti  Ti17  1  0.056557  0.385771  0.336134  1
  Ti  Ti18  1  0.748012  0.994432  0.277168  1
  Ti  Ti19  1  0.240633  0.027463  0.421933  1
  Ti  Ti20  1  0.892810  0.723563  0.452090  1
  Ti  Ti21  1  0.589152  0.331445  0.391688  1
  Ti  Ti22  1  0.535371  0.933141  0.381394  1
  Ti  Ti23  1  0.187472  0.628962  0.411489  1
  Ti  Ti24  1  0.839172  0.325550  0.442242  1
  Ti  Ti25  1  0.865997  0.778982  0.396607  1
  Ti  Ti26  1  0.517127  0.475600  0.426916  1
  Ti  Ti27  1  0.213232  0.082931  0.366437  1
  Ti  Ti28  1  0.735681  0.027462  0.421935  1
  Ti  Ti29  1  0.387418  0.723562  0.452092  1
  Ti  Ti30  1  0.083166  0.331444  0.391690  1
  Ti  Ti31  1  0.064966  0.873843  0.437175  1
  Ti  Ti32  1  0.761177  0.481400  0.375996  1
  Ti  Ti33  1  0.413106  0.177545  0.407058  1
  Ti  Ti34  1  0.358910  0.778981  0.396609  1
  Ti  Ti35  1  0.011161  0.475599  0.426918  1
  Ti  Ti36  1  0.707693  0.082930  0.366439  1
  Ti  Ti37  1  0.196410  0.116534  0.513079  1
  Ti  Ti38  1  0.848203  0.812653  0.543285  1
  Ti  Ti39  1  0.544667  0.420245  0.482693  1
  Ti  Ti40  1  0.491056  0.021789  0.472470  1
  Ti  Ti41  1  0.142963  0.717987  0.502732  1
  Ti  Ti42  1  0.794757  0.414398  0.533408  1
  Ti  Ti43  1  0.820688  0.868084  0.487732  1
  Ti  Ti44  1  0.472662  0.564373  0.518117  1
  Ti  Ti45  1  0.168586  0.171966  0.457526  1
  Ti  Ti46  1  0.690849  0.116534  0.513080  1
  Ti  Ti47  1  0.342951  0.812652  0.543287  1
  Ti  Ti48  1  0.038875  0.420245  0.482695  1
  Ti  Ti49  1  0.020481  0.962829  0.528342  1
  Ti  Ti50  1  0.716780  0.570219  0.467404  1
  Ti  Ti51  1  0.368574  0.266631  0.498080  1
  Ti  Ti52  1  0.315127  0.868084  0.487733  1
  Ti  Ti53  1  0.966870  0.564372  0.518119  1
  Ti  Ti54  1  0.663334  0.171965  0.457527  1
  Ti  Ti55  1  0.152627  0.205636  0.604203  1
  Ti  Ti56  1  0.803844  0.901688  0.634373  1
  Ti  Ti57  1  0.500376  0.509019  0.573894  1
  Ti  Ti58  1  0.446571  0.110774  0.563637  1
  Ti  Ti59  1  0.098431  0.807073  0.593754  1
  Ti  Ti60  1  0.750360  0.503218  0.624816  1
  Ti  Ti61  1  0.775856  0.957156  0.578877  1
  Ti  Ti62  1  0.428371  0.653173  0.609122  1
  Ti  Ti63  1  0.124119  0.261056  0.548720  1
  Ti  Ti64  1  0.645540  0.205636  0.604205  1
  Ti  Ti65  1  0.298305  0.901686  0.634375  1
  Ti  Ti66  1  0.994410  0.509018  0.573896  1
  Ti  Ti67  1  0.976165  0.051477  0.619418  1
  Ti  Ti68  1  0.672365  0.659068  0.558570  1
  Ti  Ti69  1  0.324065  0.355656  0.589323  1
  Ti  Ti70  1  0.270904  0.957155  0.578879  1
  Ti  Ti71  1  0.922385  0.653172  0.609124  1
  Ti  Ti72  1  0.618727  0.261055  0.548722  1
  Ti  Ti73  1  0.107469  0.293341  0.694697  1
  Ti  Ti74  1  0.763525  0.990186  0.723645  1
  Ti  Ti75  1  0.454980  0.598847  0.664678  1
  Ti  Ti76  1  0.402067  0.199777  0.655074  1
  Ti  Ti77  1  0.054054  0.895866  0.684641  1
  Ti  Ti78  1  0.703628  0.596801  0.712967  1
  Ti  Ti79  1  0.731204  0.046414  0.670185  1
  Ti  Ti80  1  0.380703  0.743327  0.700026  1
  Ti  Ti81  1  0.080461  0.350041  0.640266  1
  Ti  Ti82  1  0.602963  0.293344  0.694699  1
  Ti  Ti83  1  0.250240  0.990201  0.723647  1
  Ti  Ti84  1  0.950024  0.598844  0.664681  1
  Ti  Ti85  1  0.931485  0.140851  0.709780  1
  Ti  Ti86  1  0.628227  0.747373  0.649923  1
  Ti  Ti87  1  0.279033  0.445683  0.680697  1
  Ti  Ti88  1  0.226307  0.046413  0.670186  1
  Ti  Ti89  1  0.879922  0.743319  0.700026  1
  Ti  Ti90  1  0.573396  0.350040  0.640267  1
  Al  Al91  1  0.608660  0.786466  0.346371  1
  Al  Al92  1  0.306143  0.391343  0.287048  1
  Al  Al93  1  0.956762  0.090197  0.316310  1
  Al  Al94  1  0.080410  0.843039  0.290745  1
  Al  Al95  1  0.732723  0.538482  0.320553  1
  Al  Al96  1  0.384276  0.235311  0.351497  1
  Al  Al97  1  0.564425  0.874930  0.437045  1
  Al  Al98  1  0.260620  0.482522  0.376175  1
  Al  Al99  1  0.912412  0.178939  0.406784  1
  Al  Al100  1  0.036197  0.931487  0.381375  1
  Al  Al101  1  0.688037  0.627827  0.411442  1
  Al  Al102  1  0.339714  0.324461  0.442318  1
  Al  Al103  1  0.519896  0.964003  0.528193  1
  Al  Al104  1  0.216250  0.571285  0.467373  1
  Al  Al105  1  0.867979  0.267825  0.498003  1
  Al  Al106  1  0.991641  0.020615  0.472619  1
  Al  Al107  1  0.643558  0.716793  0.502810  1
  Al  Al108  1  0.295287  0.413333  0.533439  1
  Al  Al109  1  0.475340  0.053131  0.619437  1
  Al  Al110  1  0.171823  0.660156  0.558494  1
  Al  Al111  1  0.823500  0.356791  0.589370  1
  Al  Al112  1  0.947112  0.109688  0.563767  1
  Al  Al113  1  0.599125  0.805679  0.594029  1
  Al  Al114  1  0.250917  0.502096  0.624637  1
  Al  Al115  1  0.431127  0.141579  0.710067  1
  Al  Al116  1  0.127261  0.749307  0.649315  1
  Al  Al117  1  0.778814  0.446136  0.680259  1
  Al  Al118  1  0.902877  0.198152  0.654441  1
  Al  Al119  1  0.554775  0.894420  0.684502  1
  Al  Al120  1  0.205394  0.593275  0.713764  1
