# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71614363
_cell_length_b   24.07236626
_cell_length_c   52.34857262
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti144 Al48'
_cell_volume   7203.22133603
_cell_formula_units_Z   48
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  0.318785  0.630506  0.290664  1
  Ti  Ti2  1  0.321024  0.238101  0.313727  1
  Ti  Ti3  1  0.315137  0.021689  0.266446  1
  Ti  Ti4  1  0.817671  0.630506  0.290664  1
  Ti  Ti5  1  0.815433  0.238101  0.313727  1
  Ti  Ti6  1  0.821320  0.021689  0.266446  1
  Ti  Ti7  1  0.568228  0.841157  0.324798  1
  Ti  Ti8  1  0.568228  0.615712  0.246099  1
  Ti  Ti9  1  0.568228  0.221175  0.266208  1
  Ti  Ti10  1  0.821024  0.738101  0.313727  1
  Ti  Ti11  1  0.815137  0.521689  0.266446  1
  Ti  Ti12  1  0.818785  0.130506  0.290664  1
  Ti  Ti13  1  0.315433  0.738101  0.313727  1
  Ti  Ti14  1  0.321320  0.521689  0.266446  1
  Ti  Ti15  1  0.317671  0.130506  0.290664  1
  Ti  Ti16  1  1.068228  0.721175  0.266208  1
  Ti  Ti17  1  1.068228  0.341157  0.324798  1
  Ti  Ti18  1  1.068228  0.115712  0.246099  1
  Ti  Ti19  1  0.819309  0.552451  0.360348  1
  Ti  Ti20  1  0.816353  0.326192  0.277730  1
  Ti  Ti21  1  0.820259  0.933729  0.302315  1
  Ti  Ti22  1  0.317148  0.552451  0.360348  1
  Ti  Ti23  1  0.320104  0.326192  0.277730  1
  Ti  Ti24  1  0.316197  0.933729  0.302315  1
  Ti  Ti25  1  1.068228  0.919453  0.255925  1
  Ti  Ti26  1  1.068228  0.536880  0.313025  1
  Ti  Ti27  1  1.068228  0.145649  0.337294  1
  Ti  Ti28  1  0.316353  0.826192  0.277730  1
  Ti  Ti29  1  0.320259  0.433729  0.302315  1
  Ti  Ti30  1  0.319309  0.052451  0.360348  1
  Ti  Ti31  1  0.820104  0.826192  0.277730  1
  Ti  Ti32  1  0.816197  0.433729  0.302315  1
  Ti  Ti33  1  0.817148  0.052451  0.360348  1
  Ti  Ti34  1  0.568228  0.645649  0.337294  1
  Ti  Ti35  1  0.568228  0.419453  0.255925  1
  Ti  Ti36  1  0.568228  0.036880  0.313025  1
  Ti  Ti37  1  0.318616  0.464101  0.396338  1
  Ti  Ti38  1  0.318771  0.082570  0.454592  1
  Ti  Ti39  1  0.319360  0.856275  0.372129  1
  Ti  Ti40  1  0.817841  0.464101  0.396338  1
  Ti  Ti41  1  0.817686  0.082570  0.454592  1
  Ti  Ti42  1  0.817097  0.856275  0.372129  1
  Ti  Ti43  1  0.568228  0.675410  0.431561  1
  Ti  Ti44  1  0.568228  0.448903  0.348925  1
  Ti  Ti45  1  0.568228  0.067236  0.407834  1
  Ti  Ti46  1  0.818771  0.582570  0.454592  1
  Ti  Ti47  1  0.819360  0.356275  0.372129  1
  Ti  Ti48  1  0.818616  0.964101  0.396338  1
  Ti  Ti49  1  0.317686  0.582570  0.454592  1
  Ti  Ti50  1  0.317097  0.356275  0.372129  1
  Ti  Ti51  1  0.317841  0.964101  0.396338  1
  Ti  Ti52  1  1.068228  0.567236  0.407834  1
  Ti  Ti53  1  1.068228  0.175410  0.431561  1
  Ti  Ti54  1  1.068228  0.948903  0.348925  1
  Ti  Ti55  1  0.818587  0.386474  0.466609  1
  Ti  Ti56  1  0.818279  0.160458  0.384426  1
  Ti  Ti57  1  0.818491  0.768120  0.408302  1
  Ti  Ti58  1  0.317870  0.386474  0.466609  1
  Ti  Ti59  1  0.318177  0.160458  0.384426  1
  Ti  Ti60  1  0.317966  0.768120  0.408302  1
  Ti  Ti61  1  1.068228  0.753246  0.360793  1
  Ti  Ti62  1  1.068228  0.371474  0.419783  1
  Ti  Ti63  1  1.068228  0.979082  0.443068  1
  Ti  Ti64  1  0.318279  0.660458  0.384426  1
  Ti  Ti65  1  0.318491  0.268120  0.408302  1
  Ti  Ti66  1  0.318587  0.886474  0.466609  1
  Ti  Ti67  1  0.818177  0.660458  0.384426  1
  Ti  Ti68  1  0.817966  0.268120  0.408302  1
  Ti  Ti69  1  0.817870  0.886474  0.466609  1
  Ti  Ti70  1  0.568228  0.479082  0.443068  1
  Ti  Ti71  1  0.568228  0.253246  0.360793  1
  Ti  Ti72  1  0.568228  0.871474  0.419783  1
  Ti  Ti73  1  0.318725  0.298356  0.502851  1
  Ti  Ti74  1  0.319879  0.916445  0.561134  1
  Ti  Ti75  1  0.317794  0.690507  0.478661  1
  Ti  Ti76  1  0.817732  0.298356  0.502851  1
  Ti  Ti77  1  0.816577  0.916445  0.561134  1
  Ti  Ti78  1  0.818663  0.690507  0.478661  1
  Ti  Ti79  1  0.568228  0.509017  0.537304  1
  Ti  Ti80  1  0.568228  0.283561  0.455194  1
  Ti  Ti81  1  0.568228  0.901611  0.514157  1
  Ti  Ti82  1  0.819879  0.416445  0.561134  1
  Ti  Ti83  1  0.817794  0.190507  0.478661  1
  Ti  Ti84  1  0.818725  0.798356  0.502851  1
  Ti  Ti85  1  0.316577  0.416445  0.561134  1
  Ti  Ti86  1  0.318663  0.190507  0.478661  1
  Ti  Ti87  1  0.317732  0.798356  0.502851  1
  Ti  Ti88  1  1.068228  0.401611  0.514157  1
  Ti  Ti89  1  1.068228  0.009017  0.537304  1
  Ti  Ti90  1  1.068228  0.783561  0.455194  1
  Ti  Ti91  1  0.819231  0.220820  0.572780  1
  Ti  Ti92  1  0.818947  -0.005831  0.490589  1
  Ti  Ti93  1  0.818614  0.612597  0.548682  1
  Ti  Ti94  1  0.317226  0.220820  0.572780  1
  Ti  Ti95  1  0.317510  -0.005831  0.490589  1
  Ti  Ti96  1  0.317842  0.612597  0.548682  1
  Ti  Ti97  1  1.068228  0.597309  0.502023  1
  Ti  Ti98  1  1.068228  0.205722  0.525749  1
  Ti  Ti99  1  1.068228  0.813777  0.549902  1
  Ti  Ti100  1  0.318947  0.494169  0.490589  1
  Ti  Ti101  1  0.318614  0.112597  0.548682  1
  Ti  Ti102  1  0.319231  0.720820  0.572780  1
  Ti  Ti103  1  0.817510  0.494169  0.490589  1
  Ti  Ti104  1  0.817842  0.112597  0.548682  1
  Ti  Ti105  1  0.817226  0.720820  0.572780  1
  Ti  Ti106  1  0.568228  0.313777  0.549902  1
  Ti  Ti107  1  0.568228  0.097309  0.502023  1
  Ti  Ti108  1  0.568228  0.705722  0.525749  1
  Ti  Ti109  1  0.320092  0.142361  0.642362  1
  Ti  Ti110  1  0.314349  0.747277  0.666041  1
  Ti  Ti111  1  0.319300  0.523849  0.584691  1
  Ti  Ti112  1  0.816365  0.142361  0.642362  1
  Ti  Ti113  1  0.822107  0.747277  0.666041  1
  Ti  Ti114  1  0.817156  0.523849  0.584691  1
  Ti  Ti115  1  0.568228  0.344334  0.645071  1
  Ti  Ti116  1  0.568228  0.127672  0.595739  1
  Ti  Ti117  1  0.568228  0.735892  0.620384  1
  Ti  Ti118  1  0.814349  0.247277  0.666041  1
  Ti  Ti119  1  0.819300  0.023849  0.584691  1
  Ti  Ti120  1  0.820092  0.642361  0.642362  1
  Ti  Ti121  1  0.322107  0.247277  0.666041  1
  Ti  Ti122  1  0.317156  0.023849  0.584691  1
  Ti  Ti123  1  0.316365  0.642361  0.642362  1
  Ti  Ti124  1  1.068228  0.235892  0.620384  1
  Ti  Ti125  1  1.068228  0.844334  0.645071  1
  Ti  Ti126  1  1.068228  0.627672  0.595739  1
  Ti  Ti127  1  0.819534  0.055963  0.677531  1
  Ti  Ti128  1  0.819064  0.828711  0.597851  1
  Ti  Ti129  1  0.814608  0.449243  0.654961  1
  Ti  Ti130  1  0.316923  0.055963  0.677531  1
  Ti  Ti131  1  0.317392  0.828711  0.597851  1
  Ti  Ti132  1  0.321848  0.449243  0.654961  1
  Ti  Ti133  1  1.068228  0.431286  0.609549  1
  Ti  Ti134  1  1.068228  0.039176  0.631480  1
  Ti  Ti135  1  1.068228  0.655974  0.688894  1
  Ti  Ti136  1  0.319064  0.328711  0.597851  1
  Ti  Ti137  1  0.314608  0.949243  0.654961  1
  Ti  Ti138  1  0.319534  0.555963  0.677531  1
  Ti  Ti139  1  0.817392  0.328711  0.597851  1
  Ti  Ti140  1  0.821848  0.949243  0.654961  1
  Ti  Ti141  1  0.816923  0.555963  0.677531  1
  Ti  Ti142  1  0.568228  0.155974  0.688894  1
  Ti  Ti143  1  0.568228  0.931286  0.609549  1
  Ti  Ti144  1  0.568228  0.539176  0.631480  1
  Al  Al145  1  0.568228  0.919963  0.257409  1
  Al  Al146  1  0.568228  0.538328  0.313104  1
  Al  Al147  1  0.568228  0.145043  0.337443  1
  Al  Al148  1  1.068228  0.645043  0.337443  1
  Al  Al149  1  1.068228  0.419963  0.257409  1
  Al  Al150  1  1.068228  0.038328  0.313104  1
  Al  Al151  1  1.068228  0.841443  0.324704  1
  Al  Al152  1  1.068228  0.611932  0.245996  1
  Al  Al153  1  1.068228  0.223115  0.268488  1
  Al  Al154  1  0.568228  0.723115  0.268488  1
  Al  Al155  1  0.568228  0.341443  0.324704  1
  Al  Al156  1  0.568228  0.111932  0.245996  1
  Al  Al157  1  0.568228  0.752554  0.361352  1
  Al  Al158  1  0.568228  0.371705  0.418934  1
  Al  Al159  1  0.568228  0.978795  0.443884  1
  Al  Al160  1  1.068228  0.478795  0.443884  1
  Al  Al161  1  1.068228  0.252554  0.361352  1
  Al  Al162  1  1.068228  0.871705  0.418934  1
  Al  Al163  1  1.068228  0.675412  0.431526  1
  Al  Al164  1  1.068228  0.448688  0.349541  1
  Al  Al165  1  1.068228  0.068371  0.407064  1
  Al  Al166  1  0.568228  0.568371  0.407064  1
  Al  Al167  1  0.568228  0.175412  0.431526  1
  Al  Al168  1  0.568228  0.948688  0.349541  1
  Al  Al169  1  0.568228  0.598480  0.501281  1
  Al  Al170  1  0.568228  0.205585  0.525802  1
  Al  Al171  1  0.568228  0.812997  0.550640  1
  Al  Al172  1  1.068228  0.312997  0.550640  1
  Al  Al173  1  1.068228  0.098480  0.501281  1
  Al  Al174  1  1.068228  0.705585  0.525802  1
  Al  Al175  1  1.068228  0.508860  0.538068  1
  Al  Al176  1  1.068228  0.282467  0.455975  1
  Al  Al177  1  1.068228  0.901736  0.513477  1
  Al  Al178  1  0.568228  0.401736  0.513477  1
  Al  Al179  1  0.568228  0.008860  0.538068  1
  Al  Al180  1  0.568228  0.782467  0.455975  1
  Al  Al181  1  0.568228  0.431606  0.607634  1
  Al  Al182  1  0.568228  0.039712  0.631449  1
  Al  Al183  1  0.568228  0.656743  0.687509  1
  Al  Al184  1  1.068228  0.156743  0.687509  1
  Al  Al185  1  1.068228  0.931606  0.607634  1
  Al  Al186  1  1.068228  0.539712  0.631449  1
  Al  Al187  1  1.068228  0.341778  0.644964  1
  Al  Al188  1  1.068228  0.128613  0.595293  1
  Al  Al189  1  1.068228  0.735475  0.619284  1
  Al  Al190  1  0.568228  0.235475  0.619284  1
  Al  Al191  1  0.568228  0.841778  0.644964  1
  Al  Al192  1  0.568228  0.628613  0.595293  1
