# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69065612
_cell_length_b   12.72455098
_cell_length_c   46.20280038
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   86.07432840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti72 Al72'
_cell_volume   5097.33469308
_cell_formula_units_Z   72
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  0.829978  0.613229  0.292422  1
  Ti  Ti2  1  0.163311  0.279895  0.292422  1
  Ti  Ti3  1  0.130792  0.599274  0.309255  1
  Ti  Ti4  1  0.496644  0.946562  0.292422  1
  Ti  Ti5  1  0.464125  0.265940  0.309255  1
  Ti  Ti6  1  0.436558  0.584447  0.327276  1
  Ti  Ti7  1  0.797459  0.932607  0.309255  1
  Ti  Ti8  1  0.769891  0.251114  0.327276  1
  Ti  Ti9  1  0.103225  0.917780  0.327276  1
  Ti  Ti10  1  0.737005  0.569375  0.346300  1
  Ti  Ti11  1  0.070338  0.236041  0.346300  1
  Ti  Ti12  1  0.037377  0.556292  0.364709  1
  Ti  Ti13  1  0.403671  0.902708  0.346300  1
  Ti  Ti14  1  0.370711  0.222959  0.364709  1
  Ti  Ti15  1  0.340491  0.542565  0.383358  1
  Ti  Ti16  1  0.704044  0.889625  0.364709  1
  Ti  Ti17  1  0.673824  0.209231  0.383358  1
  Ti  Ti18  1  0.007158  0.875898  0.383358  1
  Ti  Ti19  1  0.641454  0.527542  0.401976  1
  Ti  Ti20  1  0.974788  0.194209  0.401976  1
  Ti  Ti21  1  0.942615  0.513605  0.420530  1
  Ti  Ti22  1  0.308121  0.860875  0.401976  1
  Ti  Ti23  1  0.275948  0.180271  0.420530  1
  Ti  Ti24  1  0.244251  0.499479  0.439099  1
  Ti  Ti25  1  0.609282  0.846938  0.420530  1
  Ti  Ti26  1  0.577585  0.166146  0.439099  1
  Ti  Ti27  1  0.910918  0.832812  0.439099  1
  Ti  Ti28  1  0.545689  0.485100  0.457691  1
  Ti  Ti29  1  0.879022  0.151767  0.457691  1
  Ti  Ti30  1  0.847144  0.470978  0.476280  1
  Ti  Ti31  1  0.212356  0.818434  0.457691  1
  Ti  Ti32  1  0.180477  0.137644  0.476280  1
  Ti  Ti33  1  0.148602  0.456779  0.494838  1
  Ti  Ti34  1  0.513811  0.804311  0.476280  1
  Ti  Ti35  1  0.481935  0.123446  0.494838  1
  Ti  Ti36  1  0.815268  0.790112  0.494838  1
  Ti  Ti37  1  0.450028  0.442501  0.513429  1
  Ti  Ti38  1  0.783362  0.109167  0.513429  1
  Ti  Ti39  1  0.751501  0.428303  0.532014  1
  Ti  Ti40  1  0.116695  0.775834  0.513429  1
  Ti  Ti41  1  0.084834  0.094969  0.532014  1
  Ti  Ti42  1  0.052997  0.414167  0.550558  1
  Ti  Ti43  1  0.418168  0.761636  0.532014  1
  Ti  Ti44  1  0.386331  0.080833  0.550558  1
  Ti  Ti45  1  0.719664  0.747500  0.550558  1
  Ti  Ti46  1  0.354398  0.399852  0.569192  1
  Ti  Ti47  1  0.687731  0.066518  0.569192  1
  Ti  Ti48  1  0.655865  0.385657  0.587780  1
  Ti  Ti49  1  0.021064  0.733185  0.569192  1
  Ti  Ti50  1  0.989198  0.052324  0.587780  1
  Ti  Ti51  1  0.957180  0.371567  0.606172  1
  Ti  Ti52  1  0.322531  0.718990  0.587780  1
  Ti  Ti53  1  0.290514  0.038234  0.606172  1
  Ti  Ti54  1  0.623847  0.704900  0.606172  1
  Ti  Ti55  1  0.258684  0.356959  0.624997  1
  Ti  Ti56  1  0.592018  0.023625  0.624997  1
  Ti  Ti57  1  0.560813  0.343067  0.643692  1
  Ti  Ti58  1  0.925351  0.690292  0.624997  1
  Ti  Ti59  1  0.894147  0.009734  0.643692  1
  Ti  Ti60  1  0.861147  0.329865  0.661719  1
  Ti  Ti61  1  0.227480  0.676400  0.643692  1
  Ti  Ti62  1  0.194480  0.996532  0.661719  1
  Ti  Ti63  1  0.527814  0.663198  0.661719  1
  Ti  Ti64  1  0.163050  0.314411  0.680845  1
  Ti  Ti65  1  0.496383  0.981078  0.680845  1
  Ti  Ti66  1  0.468206  0.300756  0.698742  1
  Ti  Ti67  1  0.829717  0.647744  0.680845  1
  Ti  Ti68  1  0.801539  0.967422  0.698742  1
  Ti  Ti69  1  0.770846  0.289094  0.715204  1
  Ti  Ti70  1  0.134872  0.634089  0.698742  1
  Ti  Ti71  1  0.104179  0.955760  0.715204  1
  Ti  Ti72  1  0.437512  0.622427  0.715204  1
  Al  Al73  1  0.951148  0.424962  0.318180  1
  Al  Al74  1  0.284482  0.091629  0.318180  1
  Al  Al75  1  0.340517  0.452402  0.284407  1
  Al  Al76  1  0.617815  0.758296  0.318180  1
  Al  Al77  1  0.673851  0.119069  0.284407  1
  Al  Al78  1  0.648331  0.438795  0.300483  1
  Al  Al79  1  0.007184  0.785736  0.284407  1
  Al  Al80  1  0.981664  0.105462  0.300483  1
  Al  Al81  1  0.314998  0.772129  0.300483  1
  Al  Al82  1  0.856143  0.382088  0.374033  1
  Al  Al83  1  0.189476  0.048754  0.374033  1
  Al  Al84  1  0.251714  0.411608  0.338001  1
  Al  Al85  1  0.522810  0.715421  0.374033  1
  Al  Al86  1  0.585047  0.078275  0.338001  1
  Al  Al87  1  0.554116  0.396284  0.355553  1
  Al  Al88  1  0.918381  0.744941  0.338001  1
  Al  Al89  1  0.887450  0.062951  0.355553  1
  Al  Al90  1  0.220783  0.729617  0.355553  1
  Al  Al91  1  0.760330  0.339785  0.429856  1
  Al  Al92  1  0.093663  0.006452  0.429856  1
  Al  Al93  1  0.156868  0.368356  0.392761  1
  Al  Al94  1  0.426996  0.673119  0.429856  1
  Al  Al95  1  0.490201  0.035022  0.392761  1
  Al  Al96  1  0.458496  0.354022  0.411202  1
  Al  Al97  1  0.823535  0.701689  0.392761  1
  Al  Al98  1  0.791829  0.020689  0.411202  1
  Al  Al99  1  0.125162  0.687356  0.411202  1
  Al  Al100  1  0.664557  0.297169  0.485569  1
  Al  Al101  1  0.997891  0.963836  0.485569  1
  Al  Al102  1  0.061611  0.325628  0.448403  1
  Al  Al103  1  0.331224  0.630502  0.485569  1
  Al  Al104  1  0.394945  0.992295  0.448403  1
  Al  Al105  1  0.363043  0.311420  0.466966  1
  Al  Al106  1  0.728278  0.658961  0.448403  1
  Al  Al107  1  0.696376  0.978086  0.466966  1
  Al  Al108  1  0.029709  0.644753  0.466966  1
  Al  Al109  1  0.568907  0.254544  0.541313  1
  Al  Al110  1  0.902240  0.921211  0.541313  1
  Al  Al111  1  0.965984  0.282964  0.504133  1
  Al  Al112  1  0.235573  0.587877  0.541313  1
  Al  Al113  1  0.299317  0.949631  0.504133  1
  Al  Al114  1  0.267442  0.268788  0.522711  1
  Al  Al115  1  0.632650  0.616297  0.504133  1
  Al  Al116  1  0.600776  0.935454  0.522711  1
  Al  Al117  1  0.934109  0.602121  0.522711  1
  Al  Al118  1  0.473522  0.211948  0.597062  1
  Al  Al119  1  0.806855  0.878615  0.597062  1
  Al  Al120  1  0.870280  0.240266  0.559861  1
  Al  Al121  1  0.140188  0.545282  0.597062  1
  Al  Al122  1  0.203613  0.906933  0.559861  1
  Al  Al123  1  0.171815  0.226195  0.578420  1
  Al  Al124  1  0.536946  0.573599  0.559861  1
  Al  Al125  1  0.505149  0.892862  0.578420  1
  Al  Al126  1  0.838482  0.559529  0.578420  1
  Al  Al127  1  0.378154  0.169371  0.652385  1
  Al  Al128  1  0.711487  0.836037  0.652385  1
  Al  Al129  1  0.774577  0.197469  0.615675  1
  Al  Al130  1  0.044821  0.502704  0.652385  1
  Al  Al131  1  0.107911  0.864135  0.615675  1
  Al  Al132  1  0.075948  0.183979  0.634105  1
  Al  Al133  1  0.441244  0.530802  0.615675  1
  Al  Al134  1  0.409281  0.850646  0.634105  1
  Al  Al135  1  0.742615  0.517312  0.634105  1
  Al  Al136  1  0.287333  0.126948  0.706937  1
  Al  Al137  1  0.620667  0.793614  0.706937  1
  Al  Al138  1  0.678174  0.153775  0.671450  1
  Al  Al139  1  0.954000  0.460281  0.706937  1
  Al  Al140  1  0.011507  0.820442  0.671450  1
  Al  Al141  1  0.981409  0.142065  0.689718  1
  Al  Al142  1  0.344840  0.487109  0.671450  1
  Al  Al143  1  0.314742  0.808732  0.689718  1
  Al  Al144  1  0.648075  0.475399  0.689718  1
