# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72027238
_cell_length_b   14.86810653
_cell_length_c   56.61903391
_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   'Ti96 Al32'
_cell_volume   4815.42727008
_cell_formula_units_Z   32
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  0.318352  0.572701  0.294625  1
  Ti  Ti2  1  0.321499  0.941215  0.331202  1
  Ti  Ti3  1  0.817284  0.572701  0.294625  1
  Ti  Ti4  1  0.814137  0.941215  0.331202  1
  Ti  Ti5  1  0.567818  0.899361  0.288030  1
  Ti  Ti6  1  0.567818  0.528901  0.253685  1
  Ti  Ti7  1  0.817820  0.755226  0.312061  1
  Ti  Ti8  1  0.814584  0.365091  0.248221  1
  Ti  Ti9  1  0.317817  0.755226  0.312061  1
  Ti  Ti10  1  0.321052  0.365091  0.248221  1
  Ti  Ti11  1  1.067818  0.715953  0.268783  1
  Ti  Ti12  1  1.067818  0.112389  0.337614  1
  Ti  Ti13  1  0.821499  0.441215  0.331202  1
  Ti  Ti14  1  0.818352  0.072701  0.294625  1
  Ti  Ti15  1  0.314137  0.441215  0.331202  1
  Ti  Ti16  1  0.317284  0.072701  0.294625  1
  Ti  Ti17  1  1.067818  0.028901  0.253685  1
  Ti  Ti18  1  1.067818  0.399361  0.288030  1
  Ti  Ti19  1  0.314584  0.865091  0.248221  1
  Ti  Ti20  1  0.317820  0.255226  0.312061  1
  Ti  Ti21  1  0.821052  0.865091  0.248221  1
  Ti  Ti22  1  0.817817  0.255226  0.312061  1
  Ti  Ti23  1  0.567818  0.612389  0.337614  1
  Ti  Ti24  1  0.567818  0.215953  0.268783  1
  Ti  Ti25  1  0.316431  0.338746  0.397673  1
  Ti  Ti26  1  0.318492  0.737516  0.465130  1
  Ti  Ti27  1  0.819205  0.338746  0.397673  1
  Ti  Ti28  1  0.817144  0.737516  0.465130  1
  Ti  Ti29  1  0.567818  0.695134  0.422965  1
  Ti  Ti30  1  0.567818  0.297801  0.354933  1
  Ti  Ti31  1  0.818443  0.522991  0.415893  1
  Ti  Ti32  1  0.818536  0.155095  0.379903  1
  Ti  Ti33  1  0.317194  0.522991  0.415893  1
  Ti  Ti34  1  0.317100  0.155095  0.379903  1
  Ti  Ti35  1  1.067818  0.483270  0.373140  1
  Ti  Ti36  1  1.067818  0.880120  0.440393  1
  Ti  Ti37  1  0.818492  0.237516  0.465130  1
  Ti  Ti38  1  0.816431  0.838746  0.397673  1
  Ti  Ti39  1  0.317144  0.237516  0.465130  1
  Ti  Ti40  1  0.319205  0.838746  0.397673  1
  Ti  Ti41  1  1.067818  0.797801  0.354933  1
  Ti  Ti42  1  1.067818  0.195134  0.422965  1
  Ti  Ti43  1  0.318536  0.655095  0.379903  1
  Ti  Ti44  1  0.318443  0.022991  0.415893  1
  Ti  Ti45  1  0.817100  0.655095  0.379903  1
  Ti  Ti46  1  0.817194  0.022991  0.415893  1
  Ti  Ti47  1  0.567818  0.380120  0.440393  1
  Ti  Ti48  1  0.567818  0.983270  0.373140  1
  Ti  Ti49  1  0.318522  0.105267  0.500958  1
  Ti  Ti50  1  0.316970  0.503957  0.568483  1
  Ti  Ti51  1  0.817114  0.105267  0.500958  1
  Ti  Ti52  1  0.818666  0.503957  0.568483  1
  Ti  Ti53  1  0.567818  0.462638  0.525711  1
  Ti  Ti54  1  0.567818  0.065340  0.457964  1
  Ti  Ti55  1  0.818555  0.319914  0.550264  1
  Ti  Ti56  1  0.816444  0.921398  0.483063  1
  Ti  Ti57  1  0.317081  0.319914  0.550264  1
  Ti  Ti58  1  0.319193  0.921398  0.483063  1
  Ti  Ti59  1  1.067818  0.277471  0.508156  1
  Ti  Ti60  1  1.067818  0.647503  0.543084  1
  Ti  Ti61  1  0.816970  0.003957  0.568483  1
  Ti  Ti62  1  0.818522  0.605267  0.500958  1
  Ti  Ti63  1  0.318666  0.003957  0.568483  1
  Ti  Ti64  1  0.317114  0.605267  0.500958  1
  Ti  Ti65  1  1.067818  0.565340  0.457964  1
  Ti  Ti66  1  1.067818  0.962638  0.525711  1
  Ti  Ti67  1  0.316444  0.421398  0.483063  1
  Ti  Ti68  1  0.318555  0.819914  0.550264  1
  Ti  Ti69  1  0.819193  0.421398  0.483063  1
  Ti  Ti70  1  0.817081  0.819914  0.550264  1
  Ti  Ti71  1  0.567818  0.147503  0.543084  1
  Ti  Ti72  1  0.567818  0.777471  0.508156  1
  Ti  Ti73  1  0.319889  0.903019  0.634965  1
  Ti  Ti74  1  0.319858  0.273391  0.669948  1
  Ti  Ti75  1  0.815747  0.903019  0.634965  1
  Ti  Ti76  1  0.815779  0.273391  0.669948  1
  Ti  Ti77  1  0.567818  0.229909  0.628596  1
  Ti  Ti78  1  0.567818  0.859858  0.593225  1
  Ti  Ti79  1  0.814214  0.086764  0.654138  1
  Ti  Ti80  1  0.819049  0.687600  0.586052  1
  Ti  Ti81  1  0.321422  0.086764  0.654138  1
  Ti  Ti82  1  0.316587  0.687600  0.586052  1
  Ti  Ti83  1  1.067818  0.045363  0.611524  1
  Ti  Ti84  1  1.067818  0.438123  0.676830  1
  Ti  Ti85  1  0.819858  0.773391  0.669948  1
  Ti  Ti86  1  0.819889  0.403019  0.634965  1
  Ti  Ti87  1  0.315779  0.773391  0.669948  1
  Ti  Ti88  1  0.315747  0.403019  0.634965  1
  Ti  Ti89  1  1.067818  0.359858  0.593225  1
  Ti  Ti90  1  1.067818  0.729909  0.628596  1
  Ti  Ti91  1  0.319049  0.187600  0.586052  1
  Ti  Ti92  1  0.314214  0.586764  0.654138  1
  Ti  Ti93  1  0.816587  0.187600  0.586052  1
  Ti  Ti94  1  0.821422  0.586764  0.654138  1
  Ti  Ti95  1  0.567818  0.938123  0.676830  1
  Ti  Ti96  1  0.567818  0.545363  0.611524  1
  Al  Al97  1  0.567818  0.031856  0.253067  1
  Al  Al98  1  0.567818  0.399501  0.290399  1
  Al  Al99  1  1.067818  0.615792  0.336856  1
  Al  Al100  1  1.067818  0.215657  0.270090  1
  Al  Al101  1  1.067818  0.899501  0.290399  1
  Al  Al102  1  1.067818  0.531856  0.253067  1
  Al  Al103  1  0.567818  0.715657  0.270090  1
  Al  Al104  1  0.567818  0.115792  0.336856  1
  Al  Al105  1  0.567818  0.796768  0.354899  1
  Al  Al106  1  0.567818  0.198590  0.422029  1
  Al  Al107  1  1.067818  0.380081  0.440378  1
  Al  Al108  1  1.067818  0.979807  0.373853  1
  Al  Al109  1  1.067818  0.698590  0.422029  1
  Al  Al110  1  1.067818  0.296768  0.354899  1
  Al  Al111  1  0.567818  0.479807  0.373853  1
  Al  Al112  1  0.567818  0.880081  0.440378  1
  Al  Al113  1  0.567818  0.561808  0.458890  1
  Al  Al114  1  0.567818  0.962755  0.525765  1
  Al  Al115  1  1.067818  0.144067  0.544021  1
  Al  Al116  1  1.067818  0.780996  0.507231  1
  Al  Al117  1  1.067818  0.462755  0.525765  1
  Al  Al118  1  1.067818  0.061808  0.458890  1
  Al  Al119  1  0.567818  0.280996  0.507231  1
  Al  Al120  1  0.567818  0.644067  0.544021  1
  Al  Al121  1  0.567818  0.362861  0.592345  1
  Al  Al122  1  0.567818  0.726068  0.628728  1
  Al  Al123  1  1.067818  0.941605  0.675581  1
  Al  Al124  1  1.067818  0.546213  0.611082  1
  Al  Al125  1  1.067818  0.226068  0.628728  1
  Al  Al126  1  1.067818  0.862861  0.592345  1
  Al  Al127  1  0.567818  0.046213  0.611082  1
  Al  Al128  1  0.567818  0.441605  0.675581  1
