# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10922110
_cell_length_b   9.09802501
_cell_length_c   48.87679137
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti72 Al24'
_cell_volume   3508.01700188
_cell_formula_units_Z   24
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  0.722675  0.331968  0.305597  1
  Ti  Ti2  1  0.583235  0.651642  0.330503  1
  Ti  Ti3  1  0.944588  0.970990  0.308098  1
  Ti  Ti4  1  0.308408  0.788944  0.292452  1
  Ti  Ti5  1  1.000642  0.192961  0.342288  1
  Ti  Ti6  1  0.369387  0.508509  0.323381  1
  Ti  Ti7  1  0.722675  0.831968  0.305597  1
  Ti  Ti8  1  0.583235  0.151642  0.330503  1
  Ti  Ti9  1  0.944588  0.470990  0.308098  1
  Ti  Ti10  1  0.308408  0.288944  0.292452  1
  Ti  Ti11  1  1.000642  0.692961  0.342288  1
  Ti  Ti12  1  0.369387  0.008509  0.323381  1
  Ti  Ti13  1  0.278220  0.054144  0.381247  1
  Ti  Ti14  1  0.135081  0.375729  0.405187  1
  Ti  Ti15  1  0.491170  0.697701  0.386153  1
  Ti  Ti16  1  0.863415  0.511522  0.366617  1
  Ti  Ti17  1  0.550466  0.918066  0.420322  1
  Ti  Ti18  1  0.920610  0.232937  0.401098  1
  Ti  Ti19  1  0.278220  0.554144  0.381247  1
  Ti  Ti20  1  0.135081  0.875729  0.405187  1
  Ti  Ti21  1  0.491170  0.197701  0.386153  1
  Ti  Ti22  1  0.863415  0.011522  0.366617  1
  Ti  Ti23  1  0.550466  0.418066  0.420322  1
  Ti  Ti24  1  0.920610  0.732937  0.401098  1
  Ti  Ti25  1  0.827580  0.779494  0.458163  1
  Ti  Ti26  1  0.685044  0.100772  0.481374  1
  Ti  Ti27  1  0.043548  0.421539  0.461774  1
  Ti  Ti28  1  0.410337  0.238080  0.444091  1
  Ti  Ti29  1  0.100358  0.643147  0.496132  1
  Ti  Ti30  1  0.467008  0.959757  0.478468  1
  Ti  Ti31  1  0.827580  0.279494  0.458163  1
  Ti  Ti32  1  0.685044  0.600772  0.481374  1
  Ti  Ti33  1  0.043548  0.921539  0.461774  1
  Ti  Ti34  1  0.410337  0.738080  0.444091  1
  Ti  Ti35  1  0.100358  0.143147  0.496132  1
  Ti  Ti36  1  0.467008  0.459757  0.478468  1
  Ti  Ti37  1  0.374478  0.506066  0.535232  1
  Ti  Ti38  1  0.231724  0.827455  0.558530  1
  Ti  Ti39  1  0.591736  0.147469  0.538226  1
  Ti  Ti40  1  0.960094  0.963227  0.519891  1
  Ti  Ti41  1  0.648381  0.369161  0.572855  1
  Ti  Ti42  1  0.017797  0.684391  0.554228  1
  Ti  Ti43  1  0.374478  0.006066  0.535232  1
  Ti  Ti44  1  0.231724  0.327455  0.558530  1
  Ti  Ti45  1  0.591736  0.647469  0.538226  1
  Ti  Ti46  1  0.960094  0.463227  0.519891  1
  Ti  Ti47  1  0.648381  0.869161  0.572855  1
  Ti  Ti48  1  0.017797  0.184391  0.554228  1
  Ti  Ti49  1  0.926341  0.230162  0.610537  1
  Ti  Ti50  1  0.782972  0.551857  0.634408  1
  Ti  Ti51  1  0.138694  0.874013  0.615711  1
  Ti  Ti52  1  0.508675  0.688962  0.596496  1
  Ti  Ti53  1  0.195908  0.095424  0.649871  1
  Ti  Ti54  1  0.565119  0.410751  0.631302  1
  Ti  Ti55  1  0.926341  0.730162  0.610537  1
  Ti  Ti56  1  0.782972  0.051857  0.634408  1
  Ti  Ti57  1  0.138694  0.374013  0.615711  1
  Ti  Ti58  1  0.508675  0.188962  0.596496  1
  Ti  Ti59  1  0.195908  0.595424  0.649871  1
  Ti  Ti60  1  0.565119  0.910751  0.631302  1
  Ti  Ti61  1  0.463017  0.961837  0.688017  1
  Ti  Ti62  1  0.340209  0.273245  0.711013  1
  Ti  Ti63  1  0.693668  0.596528  0.691806  1
  Ti  Ti64  1  0.057207  0.414724  0.675264  1
  Ti  Ti65  1  0.744012  0.821336  0.721600  1
  Ti  Ti66  1  0.104152  0.141307  0.708679  1
  Ti  Ti67  1  0.463017  0.461837  0.688017  1
  Ti  Ti68  1  0.340209  0.773245  0.711013  1
  Ti  Ti69  1  0.693668  0.096528  0.691806  1
  Ti  Ti70  1  0.057207  0.914724  0.675264  1
  Ti  Ti71  1  0.744012  0.321336  0.721600  1
  Ti  Ti72  1  0.104152  0.641307  0.708679  1
  Al  Al73  1  0.094604  0.145925  0.287012  1
  Al  Al74  1  0.647071  0.619827  0.276369  1
  Al  Al75  1  0.094604  0.645925  0.287012  1
  Al  Al76  1  0.647071  0.119827  0.276369  1
  Al  Al77  1  0.646051  0.870226  0.363052  1
  Al  Al78  1  0.213768  0.336365  0.348224  1
  Al  Al79  1  0.646051  0.370226  0.363052  1
  Al  Al80  1  0.213768  0.836365  0.348224  1
  Al  Al81  1  0.198528  0.594010  0.438733  1
  Al  Al82  1  0.765778  0.060389  0.424208  1
  Al  Al83  1  0.198528  0.094010  0.438733  1
  Al  Al84  1  0.765778  0.560389  0.424208  1
  Al  Al85  1  0.746920  0.319840  0.515358  1
  Al  Al86  1  0.311928  0.787335  0.501335  1
  Al  Al87  1  0.746920  0.819840  0.515358  1
  Al  Al88  1  0.311928  0.287335  0.501335  1
  Al  Al89  1  0.293499  0.046573  0.592426  1
  Al  Al90  1  0.862928  0.511864  0.577178  1
  Al  Al91  1  0.293499  0.546573  0.592426  1
  Al  Al92  1  0.862928  0.011864  0.577178  1
  Al  Al93  1  0.848075  0.769304  0.666971  1
  Al  Al94  1  0.412530  0.237083  0.653794  1
  Al  Al95  1  0.848075  0.269304  0.666971  1
  Al  Al96  1  0.412530  0.737083  0.653794  1
