# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.62408927
_cell_length_b   11.69866513
_cell_length_c   46.25992760
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.96525974
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti78 Al78'
_cell_volume   5449.82744692
_cell_formula_units_Z   78
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  0.560353  0.822870  0.289256  1
  Ti  Ti2  1  0.227020  0.822870  0.289256  1
  Ti  Ti3  1  0.949913  0.268096  0.305403  1
  Ti  Ti4  1  0.893686  0.822870  0.289256  1
  Ti  Ti5  1  0.616580  0.268096  0.305403  1
  Ti  Ti6  1  0.283247  0.268096  0.305403  1
  Ti  Ti7  1  0.338357  0.711793  0.322371  1
  Ti  Ti8  1  0.005024  0.711793  0.322371  1
  Ti  Ti9  1  0.727554  0.156573  0.340251  1
  Ti  Ti10  1  0.671690  0.711793  0.322371  1
  Ti  Ti11  1  0.394221  0.156573  0.340251  1
  Ti  Ti12  1  0.060888  0.156573  0.340251  1
  Ti  Ti13  1  0.116176  0.600408  0.356869  1
  Ti  Ti14  1  0.782843  0.600408  0.356869  1
  Ti  Ti15  1  0.505727  0.046009  0.374878  1
  Ti  Ti16  1  0.449509  0.600408  0.356869  1
  Ti  Ti17  1  0.172393  0.046009  0.374878  1
  Ti  Ti18  1  0.839060  0.046009  0.374878  1
  Ti  Ti19  1  0.894638  0.490345  0.391749  1
  Ti  Ti20  1  0.561305  0.490345  0.391749  1
  Ti  Ti21  1  0.283689  0.934988  0.409477  1
  Ti  Ti22  1  0.227972  0.490345  0.391749  1
  Ti  Ti23  1  0.950356  0.934988  0.409477  1
  Ti  Ti24  1  0.617023  0.934988  0.409477  1
  Ti  Ti25  1  0.672889  0.379874  0.426595  1
  Ti  Ti26  1  0.339556  0.379874  0.426595  1
  Ti  Ti27  1  0.061793  0.824222  0.443865  1
  Ti  Ti28  1  0.006222  0.379874  0.426595  1
  Ti  Ti29  1  0.728460  0.824222  0.443865  1
  Ti  Ti30  1  0.395126  0.824222  0.443865  1
  Ti  Ti31  1  0.451033  0.269198  0.461293  1
  Ti  Ti32  1  0.117700  0.269198  0.461293  1
  Ti  Ti33  1  0.840000  0.713657  0.478457  1
  Ti  Ti34  1  0.784367  0.269198  0.461293  1
  Ti  Ti35  1  0.506667  0.713657  0.478457  1
  Ti  Ti36  1  0.173333  0.713657  0.478457  1
  Ti  Ti37  1  0.229156  0.158480  0.495917  1
  Ti  Ti38  1  0.895823  0.158480  0.495917  1
  Ti  Ti39  1  0.618228  0.603139  0.513185  1
  Ti  Ti40  1  0.562489  0.158480  0.495917  1
  Ti  Ti41  1  0.284895  0.603139  0.513185  1
  Ti  Ti42  1  0.951562  0.603139  0.513185  1
  Ti  Ti43  1  0.007288  0.047779  0.530526  1
  Ti  Ti44  1  0.673955  0.047779  0.530526  1
  Ti  Ti45  1  0.396463  0.492634  0.547881  1
  Ti  Ti46  1  0.340622  0.047779  0.530526  1
  Ti  Ti47  1  0.063130  0.492634  0.547881  1
  Ti  Ti48  1  0.729796  0.492634  0.547881  1
  Ti  Ti49  1  0.785437  0.937104  0.565111  1
  Ti  Ti50  1  0.452104  0.937104  0.565111  1
  Ti  Ti51  1  0.174597  0.381927  0.582360  1
  Ti  Ti52  1  0.118770  0.937104  0.565111  1
  Ti  Ti53  1  0.841264  0.381927  0.582360  1
  Ti  Ti54  1  0.507930  0.381927  0.582360  1
  Ti  Ti55  1  0.563551  0.826365  0.599661  1
  Ti  Ti56  1  0.230218  0.826365  0.599661  1
  Ti  Ti57  1  0.952674  0.271115  0.617005  1
  Ti  Ti58  1  0.896885  0.826365  0.599661  1
  Ti  Ti59  1  0.619341  0.271115  0.617005  1
  Ti  Ti60  1  0.286008  0.271115  0.617005  1
  Ti  Ti61  1  0.341717  0.715767  0.634775  1
  Ti  Ti62  1  0.008384  0.715767  0.634775  1
  Ti  Ti63  1  0.731117  0.161001  0.651828  1
  Ti  Ti64  1  0.675050  0.715767  0.634775  1
  Ti  Ti65  1  0.397784  0.161001  0.651828  1
  Ti  Ti66  1  0.064451  0.161001  0.651828  1
  Ti  Ti67  1  0.120241  0.605900  0.669645  1
  Ti  Ti68  1  0.786907  0.605900  0.669645  1
  Ti  Ti69  1  0.509036  0.049900  0.686330  1
  Ti  Ti70  1  0.453574  0.605900  0.669645  1
  Ti  Ti71  1  0.175702  0.049900  0.686330  1
  Ti  Ti72  1  0.842369  0.049900  0.686330  1
  Ti  Ti73  1  0.897597  0.493385  0.702674  1
  Ti  Ti74  1  0.564263  0.493385  0.702674  1
  Ti  Ti75  1  0.290262  0.945408  0.719065  1
  Ti  Ti76  1  0.230930  0.493385  0.702674  1
  Ti  Ti77  1  0.956928  0.945408  0.719065  1
  Ti  Ti78  1  0.623595  0.945408  0.719065  1
  Al  Al79  1  0.422800  0.547709  0.297468  1
  Al  Al80  1  0.089467  0.547709  0.297468  1
  Al  Al81  1  0.033006  0.101369  0.282332  1
  Al  Al82  1  0.756134  0.547709  0.297468  1
  Al  Al83  1  0.699673  0.101369  0.282332  1
  Al  Al84  1  0.366339  0.101369  0.282332  1
  Al  Al85  1  0.199545  0.434021  0.331259  1
  Al  Al86  1  0.866212  0.434021  0.331259  1
  Al  Al87  1  0.810626  0.989781  0.314782  1
  Al  Al88  1  0.532879  0.434021  0.331259  1
  Al  Al89  1  0.477293  0.989781  0.314782  1
  Al  Al90  1  0.143960  0.989781  0.314782  1
  Al  Al91  1  0.977698  0.323332  0.366026  1
  Al  Al92  1  0.644364  0.323332  0.366026  1
  Al  Al93  1  0.588555  0.878616  0.349234  1
  Al  Al94  1  0.311031  0.323332  0.366026  1
  Al  Al95  1  0.255222  0.878616  0.349234  1
  Al  Al96  1  0.921888  0.878616  0.349234  1
  Al  Al97  1  0.755936  0.212859  0.400759  1
  Al  Al98  1  0.422603  0.212859  0.400759  1
  Al  Al99  1  0.366571  0.767666  0.383175  1
  Al  Al100  1  0.089269  0.212859  0.400759  1
  Al  Al101  1  0.033238  0.767666  0.383175  1
  Al  Al102  1  0.699905  0.767666  0.383175  1
  Al  Al103  1  0.534055  0.102144  0.435386  1
  Al  Al104  1  0.200722  0.102144  0.435386  1
  Al  Al105  1  0.144863  0.657254  0.417724  1
  Al  Al106  1  0.867389  0.102144  0.435386  1
  Al  Al107  1  0.811530  0.657254  0.417724  1
  Al  Al108  1  0.478197  0.657254  0.417724  1
  Al  Al109  1  0.312150  0.991369  0.469962  1
  Al  Al110  1  0.978816  0.991369  0.469962  1
  Al  Al111  1  0.923103  0.546749  0.452485  1
  Al  Al112  1  0.645483  0.991369  0.469962  1
  Al  Al113  1  0.589770  0.546749  0.452485  1
  Al  Al114  1  0.256437  0.546749  0.452485  1
  Al  Al115  1  0.090308  0.880715  0.504495  1
  Al  Al116  1  0.756974  0.880715  0.504495  1
  Al  Al117  1  0.701309  0.436188  0.487227  1
  Al  Al118  1  0.423641  0.880715  0.504495  1
  Al  Al119  1  0.367976  0.436188  0.487227  1
  Al  Al120  1  0.034643  0.436188  0.487227  1
  Al  Al121  1  0.868486  0.770102  0.539104  1
  Al  Al122  1  0.535153  0.770102  0.539104  1
  Al  Al123  1  0.479476  0.325554  0.521849  1
  Al  Al124  1  0.201820  0.770102  0.539104  1
  Al  Al125  1  0.146143  0.325554  0.521849  1
  Al  Al126  1  0.812809  0.325554  0.521849  1
  Al  Al127  1  0.646654  0.659461  0.573910  1
  Al  Al128  1  0.313320  0.659461  0.573910  1
  Al  Al129  1  0.257585  0.214806  0.556466  1
  Al  Al130  1  0.979987  0.659461  0.573910  1
  Al  Al131  1  0.924252  0.214806  0.556466  1
  Al  Al132  1  0.590918  0.214806  0.556466  1
  Al  Al133  1  0.424973  0.549124  0.608624  1
  Al  Al134  1  0.091639  0.549124  0.608624  1
  Al  Al135  1  0.035733  0.104128  0.591137  1
  Al  Al136  1  0.758306  0.549124  0.608624  1
  Al  Al137  1  0.702400  0.104128  0.591137  1
  Al  Al138  1  0.369066  0.104128  0.591137  1
  Al  Al139  1  0.203181  0.438575  0.642649  1
  Al  Al140  1  0.869848  0.438575  0.642649  1
  Al  Al141  1  0.813994  0.993666  0.625713  1
  Al  Al142  1  0.536515  0.438575  0.642649  1
  Al  Al143  1  0.480660  0.993666  0.625713  1
  Al  Al144  1  0.147327  0.993666  0.625713  1
  Al  Al145  1  0.981121  0.327354  0.677210  1
  Al  Al146  1  0.647788  0.327354  0.677210  1
  Al  Al147  1  0.592007  0.882781  0.659859  1
  Al  Al148  1  0.314455  0.327354  0.677210  1
  Al  Al149  1  0.258674  0.882781  0.659859  1
  Al  Al150  1  0.925340  0.882781  0.659859  1
  Al  Al151  1  0.759021  0.216136  0.711120  1
  Al  Al152  1  0.425687  0.216136  0.711120  1
  Al  Al153  1  0.369293  0.770534  0.695761  1
  Al  Al154  1  0.092354  0.216136  0.711120  1
  Al  Al155  1  0.035960  0.770534  0.695761  1
  Al  Al156  1  0.702626  0.770534  0.695761  1
