# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89892723
_cell_length_b   16.47986410
_cell_length_c   50.14305981
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti24 Al72'
_cell_volume   3221.88167976
_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  0.505106  0.016820  0.322871  1
  Ti  Ti2  1  0.505106  0.542383  0.284145  1
  Ti  Ti3  1  0.005106  0.813559  0.266174  1
  Ti  Ti4  1  0.005106  0.277546  0.302331  1
  Ti  Ti5  1  0.505106  0.958025  0.399705  1
  Ti  Ti6  1  0.505106  0.486378  0.360992  1
  Ti  Ti7  1  0.005106  0.749936  0.341402  1
  Ti  Ti8  1  0.005106  0.222888  0.380313  1
  Ti  Ti9  1  0.505106  0.900722  0.476697  1
  Ti  Ti10  1  0.505106  0.429461  0.438133  1
  Ti  Ti11  1  0.005106  0.693786  0.418788  1
  Ti  Ti12  1  0.005106  0.165325  0.457515  1
  Ti  Ti13  1  0.505106  0.843431  0.553778  1
  Ti  Ti14  1  0.505106  0.372315  0.515343  1
  Ti  Ti15  1  0.005106  0.636394  0.495964  1
  Ti  Ti16  1  0.005106  0.107949  0.534572  1
  Ti  Ti17  1  0.505106  0.785854  0.630706  1
  Ti  Ti18  1  0.505106  0.315287  0.592511  1
  Ti  Ti19  1  0.005106  0.578958  0.573203  1
  Ti  Ti20  1  0.005106  0.050538  0.611608  1
  Ti  Ti21  1  0.505106  0.728708  0.707795  1
  Ti  Ti22  1  0.505106  0.257157  0.669346  1
  Ti  Ti23  1  0.005106  0.522224  0.650780  1
  Ti  Ti24  1  0.005106  0.995268  0.688766  1
  Al  Al25  1  0.005106  0.043972  0.285503  1
  Al  Al26  1  0.005106  0.516939  0.322942  1
  Al  Al27  1  0.005106  0.134228  0.332493  1
  Al  Al28  1  0.005106  0.662870  0.292526  1
  Al  Al29  1  0.505106  0.160971  0.294024  1
  Al  Al30  1  0.505106  0.632343  0.331748  1
  Al  Al31  1  0.505106  0.779414  0.303412  1
  Al  Al32  1  0.505106  0.250759  0.341501  1
  Al  Al33  1  0.505106  0.928572  0.275926  1
  Al  Al34  1  0.505106  0.396182  0.313239  1
  Al  Al35  1  0.005106  0.898632  0.314021  1
  Al  Al36  1  0.005106  0.426132  0.277214  1
  Al  Al37  1  0.005106  0.987624  0.361353  1
  Al  Al38  1  0.005106  0.457776  0.399525  1
  Al  Al39  1  0.005106  0.076758  0.409461  1
  Al  Al40  1  0.005106  0.604954  0.370778  1
  Al  Al41  1  0.505106  0.104532  0.370906  1
  Al  Al42  1  0.505106  0.575260  0.409073  1
  Al  Al43  1  0.505106  0.722197  0.380139  1
  Al  Al44  1  0.505106  0.194127  0.418942  1
  Al  Al45  1  0.505106  0.869225  0.351571  1
  Al  Al46  1  0.505106  0.340912  0.389982  1
  Al  Al47  1  0.005106  0.839442  0.389642  1
  Al  Al48  1  0.005106  0.367745  0.350870  1
  Al  Al49  1  0.005106  0.929309  0.438171  1
  Al  Al50  1  0.005106  0.400917  0.476740  1
  Al  Al51  1  0.005106  0.019237  0.486464  1
  Al  Al52  1  0.005106  0.547885  0.447830  1
  Al  Al53  1  0.505106  0.046826  0.447769  1
  Al  Al54  1  0.505106  0.518039  0.486241  1
  Al  Al55  1  0.505106  0.665051  0.457374  1
  Al  Al56  1  0.505106  0.136633  0.496047  1
  Al  Al57  1  0.505106  0.812070  0.428553  1
  Al  Al58  1  0.505106  0.283731  0.467238  1
  Al  Al59  1  0.005106  0.782273  0.466934  1
  Al  Al60  1  0.005106  0.311121  0.428457  1
  Al  Al61  1  0.005106  0.872060  0.515238  1
  Al  Al62  1  0.005106  0.343818  0.553941  1
  Al  Al63  1  0.005106  0.961895  0.563518  1
  Al  Al64  1  0.005106  0.490658  0.525047  1
  Al  Al65  1  0.505106  0.989441  0.524799  1
  Al  Al66  1  0.505106  0.460826  0.563480  1
  Al  Al67  1  0.505106  0.607686  0.534569  1
  Al  Al68  1  0.505106  0.079210  0.573082  1
  Al  Al69  1  0.505106  0.754783  0.505693  1
  Al  Al70  1  0.505106  0.226458  0.544379  1
  Al  Al71  1  0.005106  0.724890  0.544079  1
  Al  Al72  1  0.005106  0.253922  0.505620  1
  Al  Al73  1  0.005106  0.814815  0.592292  1
  Al  Al74  1  0.005106  0.286533  0.631013  1
  Al  Al75  1  0.005106  0.904803  0.640745  1
  Al  Al76  1  0.005106  0.433636  0.602462  1
  Al  Al77  1  0.505106  0.932089  0.601908  1
  Al  Al78  1  0.505106  0.403861  0.640769  1
  Al  Al79  1  0.505106  0.550344  0.611947  1
  Al  Al80  1  0.505106  0.022481  0.650182  1
  Al  Al81  1  0.505106  0.697331  0.582747  1
  Al  Al82  1  0.505106  0.169026  0.621294  1
  Al  Al83  1  0.005106  0.667326  0.621223  1
  Al  Al84  1  0.005106  0.196718  0.582676  1
  Al  Al85  1  0.005106  0.756791  0.669110  1
  Al  Al86  1  0.005106  0.228343  0.706485  1
  Al  Al87  1  0.005106  0.846755  0.715775  1
  Al  Al88  1  0.005106  0.375952  0.678846  1
  Al  Al89  1  0.505106  0.875102  0.678325  1
  Al  Al90  1  0.505106  0.345376  0.714392  1
  Al  Al91  1  0.505106  0.493352  0.688742  1
  Al  Al92  1  0.505106  0.962049  0.724387  1
  Al  Al93  1  0.505106  0.640193  0.659922  1
  Al  Al94  1  0.505106  0.111974  0.698646  1
  Al  Al95  1  0.005106  0.611371  0.697870  1
  Al  Al96  1  0.005106  0.139470  0.659609  1
