# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88743294
_cell_length_b   9.94959662
_cell_length_c   46.26168761
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.10671567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti60 Al60'
_cell_volume   4330.90656044
_cell_formula_units_Z   60
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  0.806031  0.891339  0.317902  1
  Ti  Ti2  1  0.176129  0.933682  0.304031  1
  Ti  Ti3  1  0.551218  0.964687  0.291302  1
  Ti  Ti4  1  0.806031  0.391339  0.317902  1
  Ti  Ti5  1  0.176129  0.433682  0.304031  1
  Ti  Ti6  1  0.551218  0.464687  0.291302  1
  Ti  Ti7  1  0.688786  0.774590  0.361212  1
  Ti  Ti8  1  0.062048  0.812587  0.347348  1
  Ti  Ti9  1  0.433131  0.852250  0.332279  1
  Ti  Ti10  1  0.688786  0.274590  0.361212  1
  Ti  Ti11  1  0.062048  0.312587  0.347348  1
  Ti  Ti12  1  0.433131  0.352250  0.332279  1
  Ti  Ti13  1  0.570985  0.657341  0.405467  1
  Ti  Ti14  1  0.943194  0.696032  0.390736  1
  Ti  Ti15  1  0.315626  0.735352  0.376199  1
  Ti  Ti16  1  0.570985  0.157341  0.405467  1
  Ti  Ti17  1  0.943194  0.196032  0.390736  1
  Ti  Ti18  1  0.315626  0.235352  0.376199  1
  Ti  Ti19  1  0.453136  0.539545  0.448915  1
  Ti  Ti20  1  0.825572  0.578789  0.434424  1
  Ti  Ti21  1  0.198293  0.617850  0.419901  1
  Ti  Ti22  1  0.453136  0.039545  0.448915  1
  Ti  Ti23  1  0.825572  0.078789  0.434424  1
  Ti  Ti24  1  0.198293  0.117850  0.419901  1
  Ti  Ti25  1  0.335293  0.422237  0.492597  1
  Ti  Ti26  1  0.707864  0.461284  0.477997  1
  Ti  Ti27  1  0.080428  0.500470  0.463528  1
  Ti  Ti28  1  0.335293  0.922237  0.492597  1
  Ti  Ti29  1  0.707864  0.961284  0.477997  1
  Ti  Ti30  1  0.080428  1.000470  0.463528  1
  Ti  Ti31  1  0.217551  0.304782  0.536205  1
  Ti  Ti32  1  0.590115  0.343968  0.521737  1
  Ti  Ti33  1  0.962686  0.383015  0.507136  1
  Ti  Ti34  1  0.217551  0.804782  0.536205  1
  Ti  Ti35  1  0.590115  0.843968  0.521737  1
  Ti  Ti36  1  0.962686  0.883015  0.507136  1
  Ti  Ti37  1  0.099687  0.187402  0.579833  1
  Ti  Ti38  1  0.472407  0.226463  0.565309  1
  Ti  Ti39  1  0.844843  0.265707  0.550818  1
  Ti  Ti40  1  0.099687  0.687402  0.579833  1
  Ti  Ti41  1  0.472407  0.726463  0.565309  1
  Ti  Ti42  1  0.844843  0.765707  0.550818  1
  Ti  Ti43  1  0.982353  0.069900  0.623534  1
  Ti  Ti44  1  0.354786  0.109220  0.608997  1
  Ti  Ti45  1  0.726994  0.147911  0.594266  1
  Ti  Ti46  1  0.982353  0.569900  0.623534  1
  Ti  Ti47  1  0.354786  0.609220  0.608997  1
  Ti  Ti48  1  0.726994  0.647911  0.594266  1
  Ti  Ti49  1  0.864848  0.953002  0.667454  1
  Ti  Ti50  1  0.235931  0.992665  0.652385  1
  Ti  Ti51  1  0.609193  0.030662  0.638522  1
  Ti  Ti52  1  0.864848  0.453002  0.667454  1
  Ti  Ti53  1  0.235931  0.492665  0.652385  1
  Ti  Ti54  1  0.609193  0.530662  0.638522  1
  Ti  Ti55  1  0.746761  0.840565  0.708432  1
  Ti  Ti56  1  0.121850  0.871570  0.695702  1
  Ti  Ti57  1  0.491948  0.913913  0.681832  1
  Ti  Ti58  1  0.746761  0.340565  0.708432  1
  Ti  Ti59  1  0.121850  0.371570  0.695702  1
  Ti  Ti60  1  0.491948  0.413913  0.681832  1
  Al  Al61  1  0.050205  0.723533  0.291646  1
  Al  Al62  1  0.307116  0.644006  0.317809  1
  Al  Al63  1  0.677451  0.679438  0.303714  1
  Al  Al64  1  0.050205  0.223533  0.291646  1
  Al  Al65  1  0.307116  0.144006  0.317809  1
  Al  Al66  1  0.677451  0.179438  0.303714  1
  Al  Al67  1  0.932672  0.602090  0.332914  1
  Al  Al68  1  0.188886  0.524416  0.361863  1
  Al  Al69  1  0.561061  0.563914  0.347866  1
  Al  Al70  1  0.932672  0.102090  0.332914  1
  Al  Al71  1  0.188886  0.024416  0.361863  1
  Al  Al72  1  0.561061  0.063914  0.347866  1
  Al  Al73  1  0.815978  0.485111  0.376218  1
  Al  Al74  1  0.070632  0.406989  0.405392  1
  Al  Al75  1  0.443549  0.445868  0.390680  1
  Al  Al76  1  0.815978  0.985111  0.376218  1
  Al  Al77  1  0.070632  0.906989  0.405392  1
  Al  Al78  1  0.443549  0.945868  0.390680  1
  Al  Al79  1  0.698246  0.367915  0.419725  1
  Al  Al80  1  0.952996  0.289569  0.448945  1
  Al  Al81  1  0.325600  0.328790  0.434405  1
  Al  Al82  1  0.698246  0.867915  0.419725  1
  Al  Al83  1  0.952996  0.789569  0.448945  1
  Al  Al84  1  0.325600  0.828790  0.434405  1
  Al  Al85  1  0.580474  0.250541  0.463553  1
  Al  Al86  1  0.835240  0.172211  0.492610  1
  Al  Al87  1  0.207928  0.211319  0.478047  1
  Al  Al88  1  0.580474  0.750541  0.463553  1
  Al  Al89  1  0.835240  0.672211  0.492610  1
  Al  Al90  1  0.207928  0.711319  0.478047  1
  Al  Al91  1  0.462739  0.133041  0.507123  1
  Al  Al92  1  0.717505  0.054711  0.536180  1
  Al  Al93  1  0.090051  0.093932  0.521687  1
  Al  Al94  1  0.462739  0.633041  0.507123  1
  Al  Al95  1  0.717505  0.554711  0.536180  1
  Al  Al96  1  0.090051  0.593932  0.521687  1
  Al  Al97  1  0.344983  0.015683  0.550789  1
  Al  Al98  1  0.599733  0.937337  0.580009  1
  Al  Al99  1  0.972379  0.976462  0.565328  1
  Al  Al100  1  0.344983  0.515683  0.550789  1
  Al  Al101  1  0.599733  0.437337  0.580009  1
  Al  Al102  1  0.972379  0.476462  0.565328  1
  Al  Al103  1  0.227347  0.898263  0.594341  1
  Al  Al104  1  0.482001  0.820141  0.623515  1
  Al  Al105  1  0.854430  0.859384  0.609053  1
  Al  Al106  1  0.227347  0.398263  0.594341  1
  Al  Al107  1  0.482001  0.320141  0.623515  1
  Al  Al108  1  0.854430  0.359384  0.609053  1
  Al  Al109  1  0.109093  0.780836  0.637870  1
  Al  Al110  1  0.365307  0.703162  0.666820  1
  Al  Al111  1  0.736918  0.741338  0.651867  1
  Al  Al112  1  0.109093  0.280836  0.637870  1
  Al  Al113  1  0.365307  0.203162  0.666820  1
  Al  Al114  1  0.736918  0.241338  0.651867  1
  Al  Al115  1  0.990863  0.661246  0.681924  1
  Al  Al116  1  0.247774  0.581719  0.708087  1
  Al  Al117  1  0.620528  0.625814  0.696019  1
  Al  Al118  1  0.990863  0.161246  0.681924  1
  Al  Al119  1  0.247774  0.081719  0.708087  1
  Al  Al120  1  0.620528  0.125814  0.696019  1
