# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69920298
_cell_length_b   15.07211307
_cell_length_c   51.52403108
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.07370749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti90 Al30'
_cell_volume   4345.63158185
_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  0.394711  0.721902  0.294315  1
  Ti  Ti2  1  0.246671  0.016563  0.324534  1
  Ti  Ti3  1  0.098732  0.313905  0.354134  1
  Ti  Ti4  1  0.577568  0.850330  0.325099  1
  Ti  Ti5  1  0.429235  0.146880  0.354482  1
  Ti  Ti6  1  0.725599  0.554353  0.295778  1
  Ti  Ti7  1  0.305303  0.903746  0.280397  1
  Ti  Ti8  1  0.157664  0.201662  0.309446  1
  Ti  Ti9  1  0.005738  0.498350  0.339885  1
  Ti  Ti10  1  0.888739  0.721921  0.294320  1
  Ti  Ti11  1  0.742093  0.016579  0.324535  1
  Ti  Ti12  1  0.592632  0.313922  0.354137  1
  Ti  Ti13  1  0.170480  0.664365  0.339744  1
  Ti  Ti14  1  0.468516  0.068300  0.280972  1
  Ti  Ti15  1  0.317117  0.370976  0.309832  1
  Ti  Ti16  1  0.796523  0.903756  0.280395  1
  Ti  Ti17  1  0.645952  0.201685  0.309447  1
  Ti  Ti18  1  0.501293  0.498368  0.339889  1
  Ti  Ti19  1  0.951417  0.609501  0.385135  1
  Ti  Ti20  1  0.802574  0.905773  0.415629  1
  Ti  Ti21  1  0.654275  0.202298  0.445619  1
  Ti  Ti22  1  0.133218  0.738962  0.415697  1
  Ti  Ti23  1  0.984925  0.035530  0.445750  1
  Ti  Ti24  1  0.281143  0.443095  0.384846  1
  Ti  Ti25  1  0.859117  0.794108  0.370863  1
  Ti  Ti26  1  0.710195  0.090774  0.400721  1
  Ti  Ti27  1  0.562306  0.386401  0.430995  1
  Ti  Ti28  1  0.444396  0.609520  0.385137  1
  Ti  Ti29  1  0.296971  0.905793  0.415632  1
  Ti  Ti30  1  0.148728  0.202317  0.445621  1
  Ti  Ti31  1  0.726288  0.552736  0.431117  1
  Ti  Ti32  1  0.022036  0.961251  0.370727  1
  Ti  Ti33  1  0.874037  0.257220  0.400457  1
  Ti  Ti34  1  0.352169  0.794129  0.370866  1
  Ti  Ti35  1  0.204388  0.090793  0.400723  1
  Ti  Ti36  1  0.056655  0.386420  0.430998  1
  Ti  Ti37  1  0.506561  0.497992  0.476202  1
  Ti  Ti38  1  0.358518  0.794042  0.506590  1
  Ti  Ti39  1  0.210107  0.090669  0.536763  1
  Ti  Ti40  1  0.688996  0.627402  0.506635  1
  Ti  Ti41  1  0.540784  0.923814  0.536779  1
  Ti  Ti42  1  0.836847  0.331690  0.476099  1
  Ti  Ti43  1  0.414320  0.682315  0.461630  1
  Ti  Ti44  1  0.266094  0.978942  0.491803  1
  Ti  Ti45  1  0.118090  0.274992  0.522191  1
  Ti  Ti46  1  1.000760  0.498011  0.476205  1
  Ti  Ti47  1  0.852756  0.794061  0.506592  1
  Ti  Ti48  1  0.704530  0.090688  0.536765  1
  Ti  Ti49  1  0.282003  0.441313  0.522296  1
  Ti  Ti50  1  0.578066  0.849190  0.461616  1
  Ti  Ti51  1  0.429854  0.145601  0.491760  1
  Ti  Ti52  1  0.908743  0.682334  0.461633  1
  Ti  Ti53  1  0.760332  0.978961  0.491805  1
  Ti  Ti54  1  0.612289  0.275011  0.522193  1
  Ti  Ti55  1  0.062195  0.386583  0.567398  1
  Ti  Ti56  1  0.914462  0.682210  0.597672  1
  Ti  Ti57  1  0.766681  0.978874  0.627529  1
  Ti  Ti58  1  0.244813  0.515783  0.597938  1
  Ti  Ti59  1  0.096814  0.811752  0.627669  1
  Ti  Ti60  1  0.392562  0.220267  0.567278  1
  Ti  Ti61  1  0.970122  0.570686  0.552774  1
  Ti  Ti62  1  0.821879  0.867211  0.582764  1
  Ti  Ti63  1  0.674454  0.163483  0.613258  1
  Ti  Ti64  1  0.556544  0.386603  0.567400  1
  Ti  Ti65  1  0.408655  0.682229  0.597674  1
  Ti  Ti66  1  0.259733  0.978895  0.627532  1
  Ti  Ti67  1  0.837707  0.329908  0.613549  1
  Ti  Ti68  1  0.133925  0.737473  0.552645  1
  Ti  Ti69  1  0.985632  0.034041  0.582698  1
  Ti  Ti70  1  0.464575  0.570705  0.552776  1
  Ti  Ti71  1  0.316276  0.867230  0.582766  1
  Ti  Ti72  1  0.167433  0.163502  0.613261  1
  Ti  Ti73  1  0.617557  0.274636  0.658507  1
  Ti  Ti74  1  0.472898  0.571319  0.688948  1
  Ti  Ti75  1  0.322327  0.869247  0.718000  1
  Ti  Ti76  1  0.801733  0.402027  0.688563  1
  Ti  Ti77  1  0.650334  0.704703  0.717423  1
  Ti  Ti78  1  0.948370  0.108638  0.658651  1
  Ti  Ti79  1  0.526218  0.459081  0.644258  1
  Ti  Ti80  1  0.376757  0.756424  0.673860  1
  Ti  Ti81  1  0.230111  0.051082  0.704075  1
  Ti  Ti82  1  0.113112  0.274653  0.658510  1
  Ti  Ti83  1  0.961186  0.571341  0.688949  1
  Ti  Ti84  1  0.813547  0.869257  0.717998  1
  Ti  Ti85  1  0.393251  0.218650  0.702617  1
  Ti  Ti86  1  0.689614  0.626123  0.643913  1
  Ti  Ti87  1  0.541282  0.922673  0.673296  1
  Ti  Ti88  1  0.020118  0.459098  0.644261  1
  Ti  Ti89  1  0.872179  0.756440  0.673861  1
  Ti  Ti90  1  0.724139  0.051101  0.704080  1
  Al  Al91  1  0.669724  0.665874  0.340284  1
  Al  Al92  1  0.967556  0.070207  0.280485  1
  Al  Al93  1  0.818467  0.368290  0.309601  1
  Al  Al94  1  0.077834  0.849793  0.325454  1
  Al  Al95  1  0.929353  0.146637  0.354839  1
  Al  Al96  1  0.224981  0.555559  0.295185  1
  Al  Al97  1  0.225995  0.553325  0.430836  1
  Al  Al98  1  0.521930  0.961469  0.370333  1
  Al  Al99  1  0.373734  0.257827  0.400091  1
  Al  Al100  1  0.633521  0.738356  0.415987  1
  Al  Al101  1  0.485147  0.035082  0.446099  1
  Al  Al102  1  0.781464  0.442454  0.385208  1
  Al  Al103  1  0.781689  0.441944  0.521964  1
  Al  Al104  1  0.077821  0.849682  0.461287  1
  Al  Al105  1  0.929566  0.146180  0.491393  1
  Al  Al106  1  0.189284  0.626823  0.507002  1
  Al  Al107  1  0.041029  0.923321  0.537108  1
  Al  Al108  1  0.337161  0.331059  0.476431  1
  Al  Al109  1  0.337386  0.330549  0.613187  1
  Al  Al110  1  0.633703  0.737921  0.552296  1
  Al  Al111  1  0.485329  0.034647  0.582408  1
  Al  Al112  1  0.745116  0.515176  0.598304  1
  Al  Al113  1  0.596920  0.811534  0.628063  1
  Al  Al114  1  0.892855  0.219678  0.567559  1
  Al  Al115  1  0.893869  0.217444  0.703210  1
  Al  Al116  1  0.189497  0.626366  0.643557  1
  Al  Al117  1  0.041016  0.923210  0.672942  1
  Al  Al118  1  0.300383  0.404713  0.688795  1
  Al  Al119  1  0.151294  0.702796  0.717910  1
  Al  Al120  1  0.449126  0.107129  0.658111  1
