# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77687914
_cell_length_b   8.91173915
_cell_length_c   48.49624730
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.67037478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti28 Al84'
_cell_volume   3719.32532989
_cell_formula_units_Z   28
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  0.522662  0.804135  0.290705  1
  Ti  Ti2  1  0.935941  0.721780  0.323895  1
  Ti  Ti3  1  0.311967  0.340316  0.275215  1
  Ti  Ti4  1  0.727043  0.262630  0.306361  1
  Ti  Ti5  1  0.351437  0.642203  0.356610  1
  Ti  Ti6  1  0.767285  0.560674  0.390597  1
  Ti  Ti7  1  0.142579  0.180884  0.339700  1
  Ti  Ti8  1  0.559662  0.101645  0.374345  1
  Ti  Ti9  1  0.182161  0.480482  0.423940  1
  Ti  Ti10  1  0.597627  0.399868  0.457351  1
  Ti  Ti11  1  0.974596  0.020892  0.407121  1
  Ti  Ti12  1  0.389708  0.940255  0.440563  1
  Ti  Ti13  1  0.013191  0.318854  0.490860  1
  Ti  Ti14  1  0.428342  0.238424  0.524146  1
  Ti  Ti15  1  0.805621  0.859113  0.474192  1
  Ti  Ti16  1  0.220771  0.778682  0.507478  1
  Ti  Ti17  1  0.844254  0.157282  0.557775  1
  Ti  Ti18  1  0.259367  0.076644  0.591217  1
  Ti  Ti19  1  0.636335  0.697669  0.540987  1
  Ti  Ti20  1  0.051801  0.617055  0.574398  1
  Ti  Ti21  1  0.674300  0.995892  0.623992  1
  Ti  Ti22  1  0.091383  0.916653  0.658638  1
  Ti  Ti23  1  0.466677  0.536863  0.607741  1
  Ti  Ti24  1  0.882525  0.455333  0.641728  1
  Ti  Ti25  1  0.506919  0.834907  0.691977  1
  Ti  Ti26  1  0.921995  0.757220  0.723123  1
  Ti  Ti27  1  0.298021  0.375756  0.674443  1
  Ti  Ti28  1  0.711300  0.293402  0.707633  1
  Al  Al29  1  0.227629  0.763945  0.306608  1
  Al  Al30  1  0.811960  0.846458  0.276120  1
  Al  Al31  1  0.269820  0.051436  0.290640  1
  Al  Al32  1  0.686414  0.973022  0.324597  1
  Al  Al33  1  0.559902  0.093918  0.276049  1
  Al  Al34  1  0.976562  0.012902  0.306635  1
  Al  Al35  1  0.436479  0.222471  0.324707  1
  Al  Al36  1  0.017863  0.304026  0.290374  1
  Al  Al37  1  0.477526  0.514277  0.306499  1
  Al  Al38  1  0.065867  0.591101  0.276337  1
  Al  Al39  1  0.185048  0.471607  0.324453  1
  Al  Al40  1  0.770076  0.554483  0.290762  1
  Al  Al41  1  0.059306  0.602209  0.373942  1
  Al  Al42  1  0.644241  0.682302  0.340657  1
  Al  Al43  1  0.100988  0.892256  0.356930  1
  Al  Al44  1  0.516456  0.810812  0.390607  1
  Al  Al45  1  0.394280  0.932739  0.340497  1
  Al  Al46  1  0.809634  0.851043  0.373916  1
  Al  Al47  1  0.266240  0.061596  0.390301  1
  Al  Al48  1  0.850879  0.142507  0.356889  1
  Al  Al49  1  0.308269  0.351461  0.373866  1
  Al  Al50  1  0.892663  0.431768  0.340380  1
  Al  Al51  1  0.017704  0.310542  0.390169  1
  Al  Al52  1  0.602002  0.391720  0.356812  1
  Al  Al53  1  0.890187  0.439925  0.440712  1
  Al  Al54  1  0.474310  0.520505  0.407001  1
  Al  Al55  1  0.932149  0.730770  0.424097  1
  Al  Al56  1  0.347405  0.650124  0.457377  1
  Al  Al57  1  0.225085  0.770455  0.406943  1
  Al  Al58  1  0.640164  0.689864  0.440592  1
  Al  Al59  1  0.097624  0.899685  0.457306  1
  Al  Al60  1  0.682737  0.980121  0.424166  1
  Al  Al61  1  0.139399  0.190405  0.440698  1
  Al  Al62  1  0.724901  0.271287  0.407398  1
  Al  Al63  1  0.848084  0.149332  0.457319  1
  Al  Al64  1  0.432075  0.230547  0.424012  1
  Al  Al65  1  0.720892  0.278510  0.507552  1
  Al  Al66  1  0.305259  0.359560  0.474073  1
  Al  Al67  1  0.762892  0.569036  0.490920  1
  Al  Al68  1  0.178219  0.488590  0.524316  1
  Al  Al69  1  0.055743  0.608947  0.474022  1
  Al  Al70  1  0.471070  0.528501  0.507418  1
  Al  Al71  1  0.928703  0.737976  0.524265  1
  Al  Al72  1  0.513070  0.819026  0.490786  1
  Al  Al73  1  0.970630  0.028852  0.507662  1
  Al  Al74  1  0.555223  0.109491  0.474162  1
  Al  Al75  1  0.678739  0.988046  0.524176  1
  Al  Al76  1  0.263332  0.068685  0.490676  1
  Al  Al77  1  0.551225  0.117416  0.574172  1
  Al  Al78  1  0.136338  0.197852  0.541032  1
  Al  Al79  1  0.593798  0.407673  0.557746  1
  Al  Al80  1  0.008877  0.327082  0.591395  1
  Al  Al81  1  0.886557  0.447412  0.540961  1
  Al  Al82  1  0.301813  0.366767  0.574241  1
  Al  Al83  1  0.759652  0.577032  0.591337  1
  Al  Al84  1  0.343775  0.657612  0.557626  1
  Al  Al85  1  0.801887  0.866990  0.574326  1
  Al  Al86  1  0.385879  0.948205  0.541019  1
  Al  Al87  1  0.509061  0.826249  0.590940  1
  Al  Al88  1  0.094563  0.907132  0.557640  1
  Al  Al89  1  0.383083  0.955029  0.641449  1
  Al  Al90  1  0.967722  0.035941  0.608037  1
  Al  Al91  1  0.424328  0.246494  0.624422  1
  Al  Al92  1  0.839682  0.164798  0.657841  1
  Al  Al93  1  0.717506  0.286725  0.607731  1
  Al  Al94  1  0.132974  0.205280  0.641407  1
  Al  Al95  1  0.589721  0.415234  0.657681  1
  Al  Al96  1  0.174656  0.495328  0.624395  1
  Al  Al97  1  0.631960  0.705817  0.641526  1
  Al  Al98  1  0.216258  0.786994  0.608169  1
  Al  Al99  1  0.341299  0.665769  0.657958  1
  Al  Al100  1  0.925693  0.746076  0.624472  1
  Al  Al101  1  0.216099  0.793511  0.707964  1
  Al  Al102  1  0.797483  0.875065  0.673631  1
  Al  Al103  1  0.257400  0.084634  0.691703  1
  Al  Al104  1  0.674060  0.003619  0.722289  1
  Al  Al105  1  0.547548  0.124515  0.673740  1
  Al  Al106  1  0.964142  0.046100  0.707698  1
  Al  Al107  1  0.422002  0.251078  0.722218  1
  Al  Al108  1  0.006333  0.333591  0.691729  1
  Al  Al109  1  0.463886  0.543054  0.707576  1
  Al  Al110  1  0.048914  0.625929  0.673885  1
  Al  Al111  1  0.168095  0.506435  0.722001  1
  Al  Al112  1  0.756436  0.583260  0.691839  1
