# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65032623
_cell_length_b   20.52064295
_cell_length_c   49.57336753
_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   'Ti90 Al30'
_cell_volume   4730.6716631
_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  0.751262  0.675454  0.310474  1
  Ti  Ti2  1  0.751262  0.213283  0.364295  1
  Ti  Ti3  1  0.751262  0.942859  0.337293  1
  Ti  Ti4  1  0.251262  0.888670  0.314432  1
  Ti  Ti5  1  0.251262  0.427298  0.369362  1
  Ti  Ti6  1  0.251262  0.157133  0.340886  1
  Ti  Ti7  1  0.251262  0.656597  0.341063  1
  Ti  Ti8  1  0.251262  0.389182  0.314254  1
  Ti  Ti9  1  0.251262  0.925311  0.369248  1
  Ti  Ti10  1  0.751262  0.811248  0.323291  1
  Ti  Ti11  1  0.751262  0.548776  0.298941  1
  Ti  Ti12  1  0.751262  0.080753  0.351876  1
  Ti  Ti13  1  0.751262  0.580326  0.352429  1
  Ti  Ti14  1  0.751262  0.310196  0.323162  1
  Ti  Ti15  1  0.751262  0.038913  0.299419  1
  Ti  Ti16  1  0.251262  0.792749  0.355157  1
  Ti  Ti17  1  0.251262  0.526448  0.327194  1
  Ti  Ti18  1  0.251262  0.255077  0.302014  1
  Ti  Ti19  1  0.751262  0.482592  0.393305  1
  Ti  Ti20  1  0.751262  0.021536  0.448621  1
  Ti  Ti21  1  0.751262  0.752197  0.421205  1
  Ti  Ti22  1  0.251262  0.695484  0.397744  1
  Ti  Ti23  1  0.251262  0.234326  0.453159  1
  Ti  Ti24  1  0.251262  0.964773  0.425526  1
  Ti  Ti25  1  0.251262  0.464420  0.425075  1
  Ti  Ti26  1  0.251262  0.194701  0.396611  1
  Ti  Ti27  1  0.251262  0.733462  0.453001  1
  Ti  Ti28  1  0.751262  0.619422  0.407790  1
  Ti  Ti29  1  0.751262  0.350383  0.378928  1
  Ti  Ti30  1  0.751262  0.888293  0.435003  1
  Ti  Ti31  1  0.751262  0.387810  0.434433  1
  Ti  Ti32  1  0.751262  0.118835  0.406446  1
  Ti  Ti33  1  0.751262  0.849038  0.378626  1
  Ti  Ti34  1  0.251262  0.600564  0.439406  1
  Ti  Ti35  1  0.251262  0.332052  0.411323  1
  Ti  Ti36  1  0.251262  0.062427  0.383301  1
  Ti  Ti37  1  0.751262  0.290646  0.476428  1
  Ti  Ti38  1  0.751262  0.829375  0.532511  1
  Ti  Ti39  1  0.751262  0.559777  0.504800  1
  Ti  Ti40  1  0.251262  0.503299  0.481606  1
  Ti  Ti41  1  0.251262  0.041895  0.536789  1
  Ti  Ti42  1  0.251262  0.772509  0.509389  1
  Ti  Ti43  1  0.251262  0.272209  0.508458  1
  Ti  Ti44  1  0.251262  1.002839  0.480546  1
  Ti  Ti45  1  0.251262  0.541086  0.536749  1
  Ti  Ti46  1  0.751262  0.426832  0.490958  1
  Ti  Ti47  1  0.751262  0.157955  0.462668  1
  Ti  Ti48  1  0.751262  0.696202  0.518870  1
  Ti  Ti49  1  0.751262  0.195741  0.517811  1
  Ti  Ti50  1  0.751262  0.926531  0.490028  1
  Ti  Ti51  1  0.751262  0.657146  0.462628  1
  Ti  Ti52  1  0.251262  0.408395  0.522988  1
  Ti  Ti53  1  0.251262  0.139264  0.494617  1
  Ti  Ti54  1  0.251262  0.869666  0.466905  1
  Ti  Ti55  1  0.751262  0.098477  0.560011  1
  Ti  Ti56  1  0.751262  0.636614  0.616116  1
  Ti  Ti57  1  0.751262  0.366989  0.588094  1
  Ti  Ti58  1  0.251262  0.311231  0.564984  1
  Ti  Ti59  1  0.251262  0.850002  0.620790  1
  Ti  Ti60  1  0.251262  0.580206  0.592971  1
  Ti  Ti61  1  0.251262  0.079618  0.591626  1
  Ti  Ti62  1  0.251262  0.810748  0.564414  1
  Ti  Ti63  1  0.251262  0.348658  0.620489  1
  Ti  Ti64  1  0.751262  0.234620  0.574342  1
  Ti  Ti65  1  0.751262  0.965578  0.546416  1
  Ti  Ti66  1  0.751262  0.504340  0.602805  1
  Ti  Ti67  1  0.751262  0.003557  0.601673  1
  Ti  Ti68  1  0.751262  0.734268  0.573891  1
  Ti  Ti69  1  0.751262  0.464714  0.546258  1
  Ti  Ti70  1  0.251262  0.216448  0.606112  1
  Ti  Ti71  1  0.251262  0.946843  0.578212  1
  Ti  Ti72  1  0.251262  0.677505  0.550796  1
  Ti  Ti73  1  0.751262  0.906291  0.644260  1
  Ti  Ti74  1  0.751262  0.443964  0.697403  1
  Ti  Ti75  1  0.751262  0.172593  0.672223  1
  Ti  Ti76  1  0.251262  0.118715  0.646987  1
  Ti  Ti77  1  0.251262  0.660127  0.699998  1
  Ti  Ti78  1  0.251262  0.388845  0.676255  1
  Ti  Ti79  1  0.251262  0.887793  0.676126  1
  Ti  Ti80  1  0.251262  0.618287  0.647541  1
  Ti  Ti81  1  0.251262  0.150264  0.700476  1
  Ti  Ti82  1  0.751262  0.042444  0.658353  1
  Ti  Ti83  1  0.751262  0.773730  0.630169  1
  Ti  Ti84  1  0.751262  0.309858  0.685162  1
  Ti  Ti85  1  0.751262  0.810371  0.684984  1
  Ti  Ti86  1  0.751262  0.541908  0.658531  1
  Ti  Ti87  1  0.751262  0.271742  0.630055  1
  Ti  Ti88  1  0.251262  0.023587  0.688942  1
  Ti  Ti89  1  0.251262  0.756182  0.662123  1
  Ti  Ti90  1  0.251262  0.485758  0.635121  1
  Al  Al91  1  0.751262  0.714950  0.365470  1
  Al  Al92  1  0.751262  0.446292  0.337410  1
  Al  Al93  1  0.751262  0.175483  0.309660  1
  Al  Al94  1  0.251262  0.752825  0.301591  1
  Al  Al95  1  0.251262  0.292347  0.356378  1
  Al  Al96  1  0.251262  0.022187  0.329135  1
  Al  Al97  1  0.751262  0.522204  0.448917  1
  Al  Al98  1  0.751262  0.253212  0.420289  1
  Al  Al99  1  0.751262  0.983613  0.392843  1
  Al  Al100  1  0.251262  0.561252  0.383898  1
  Al  Al101  1  0.251262  0.099762  0.439085  1
  Al  Al102  1  0.251262  0.830116  0.411313  1
  Al  Al103  1  0.751262  0.329958  0.532203  1
  Al  Al104  1  0.751262  0.060998  0.504168  1
  Al  Al105  1  0.751262  0.791651  0.476699  1
  Al  Al106  1  0.251262  0.369083  0.467214  1
  Al  Al107  1  0.251262  0.907390  0.522718  1
  Al  Al108  1  0.251262  0.638043  0.495249  1
  Al  Al109  1  0.751262  0.137789  0.615518  1
  Al  Al110  1  0.751262  0.868925  0.588103  1
  Al  Al111  1  0.751262  0.599278  0.560332  1
  Al  Al112  1  0.251262  0.176837  0.550500  1
  Al  Al113  1  0.251262  0.715428  0.606574  1
  Al  Al114  1  0.251262  0.445829  0.579127  1
  Al  Al115  1  0.751262  0.946215  0.697826  1
  Al  Al116  1  0.751262  0.676853  0.670282  1
  Al  Al117  1  0.751262  0.406693  0.643039  1
  Al  Al118  1  0.251262  0.984091  0.633946  1
  Al  Al119  1  0.251262  0.523558  0.689757  1
  Al  Al120  1  0.251262  0.252748  0.662007  1
