# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.58083779
_cell_length_b   7.34492731
_cell_length_c   49.52638456
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   57.46381661
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti126 Al42'
_cell_volume   6311.62984918
_cell_formula_units_Z   42
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  0.128777  0.770002  0.283796  1
  Ti  Ti2  1  0.422747  0.615382  0.302842  1
  Ti  Ti3  1  0.720069  0.468158  0.323726  1
  Ti  Ti4  1  0.852888  0.067259  0.310189  1
  Ti  Ti5  1  0.151612  0.919933  0.330978  1
  Ti  Ti6  1  0.559358  0.206483  0.290882  1
  Ti  Ti7  1  0.063333  0.207449  0.290709  1
  Ti  Ti8  1  0.356994  0.057640  0.309883  1
  Ti  Ti9  1  0.652520  0.919614  0.331123  1
  Ti  Ti10  1  0.867285  0.397885  0.333559  1
  Ti  Ti11  1  0.271705  0.700750  0.293102  1
  Ti  Ti12  1  0.568692  0.544176  0.313075  1
  Ti  Ti13  1  0.070147  0.547397  0.312715  1
  Ti  Ti14  1  0.369271  0.394722  0.333382  1
  Ti  Ti15  1  0.771593  0.688287  0.294781  1
  Ti  Ti16  1  0.799694  0.847832  0.340899  1
  Ti  Ti17  1  0.205001  0.137721  0.299472  1
  Ti  Ti18  1  0.500992  0.994078  0.319773  1
  Ti  Ti19  1  0.018462  0.325332  0.344227  1
  Ti  Ti20  1  0.315824  0.176391  0.364926  1
  Ti  Ti21  1  0.612565  0.030048  0.386252  1
  Ti  Ti22  1  0.746691  0.629148  0.371723  1
  Ti  Ti23  1  0.043729  0.484080  0.392718  1
  Ti  Ti24  1  0.449229  0.772909  0.351437  1
  Ti  Ti25  1  0.949426  0.774021  0.351171  1
  Ti  Ti26  1  0.247863  0.624009  0.372278  1
  Ti  Ti27  1  0.545277  0.478803  0.393542  1
  Ti  Ti28  1  0.759114  0.958688  0.396301  1
  Ti  Ti29  1  0.164394  0.252389  0.354081  1
  Ti  Ti30  1  0.461641  0.103731  0.375425  1
  Ti  Ti31  1  0.963184  0.101675  0.375467  1
  Ti  Ti32  1  0.260214  0.955441  0.396944  1
  Ti  Ti33  1  0.665556  0.248072  0.354619  1
  Ti  Ti34  1  0.691723  0.407441  0.403565  1
  Ti  Ti35  1  0.096734  0.700442  0.361215  1
  Ti  Ti36  1  0.394064  0.552400  0.382965  1
  Ti  Ti37  1  0.910000  0.884209  0.406819  1
  Ti  Ti38  1  0.207251  0.737282  0.427763  1
  Ti  Ti39  1  0.504447  0.591031  0.448815  1
  Ti  Ti40  1  0.638599  0.190066  0.434753  1
  Ti  Ti41  1  0.936036  0.043917  0.455454  1
  Ti  Ti42  1  0.341001  0.335927  0.413849  1
  Ti  Ti43  1  0.842632  0.333071  0.414134  1
  Ti  Ti44  1  0.139639  0.186755  0.435059  1
  Ti  Ti45  1  0.437077  0.039518  0.456017  1
  Ti  Ti46  1  0.651458  0.518972  0.459037  1
  Ti  Ti47  1  0.056720  0.812339  0.417026  1
  Ti  Ti48  1  0.353968  0.665297  0.438259  1
  Ti  Ti49  1  0.855401  0.661800  0.438446  1
  Ti  Ti50  1  0.152776  0.515019  0.459298  1
  Ti  Ti51  1  0.557789  0.808036  0.417724  1
  Ti  Ti52  1  0.584153  0.967376  0.466285  1
  Ti  Ti53  1  0.989287  0.260898  0.424382  1
  Ti  Ti54  1  0.286473  0.114330  0.445429  1
  Ti  Ti55  1  0.802033  0.444820  0.469562  1
  Ti  Ti56  1  0.099378  0.298427  0.490481  1
  Ti  Ti57  1  0.396646  0.151695  0.511459  1
  Ti  Ti58  1  0.530654  0.750935  0.497383  1
  Ti  Ti59  1  0.828145  0.604712  0.518147  1
  Ti  Ti60  1  0.233178  0.897426  0.476473  1
  Ti  Ti61  1  0.734648  0.893299  0.476780  1
  Ti  Ti62  1  0.032096  0.746602  0.497668  1
  Ti  Ti63  1  0.329260  0.600162  0.518691  1
  Ti  Ti64  1  0.543586  0.079595  0.521760  1
  Ti  Ti65  1  0.948974  0.372732  0.479849  1
  Ti  Ti66  1  0.246138  0.226292  0.500872  1
  Ti  Ti67  1  0.747580  0.221959  0.501157  1
  Ti  Ti68  1  0.045056  0.075468  0.522067  1
  Ti  Ti69  1  0.450089  0.368183  0.480393  1
  Ti  Ti70  1  0.476201  0.528074  0.528978  1
  Ti  Ti71  1  0.881588  0.821199  0.487081  1
  Ti  Ti72  1  0.178856  0.674467  0.508059  1
  Ti  Ti73  1  0.694081  0.005518  0.532255  1
  Ti  Ti74  1  0.991761  0.858564  0.553112  1
  Ti  Ti75  1  0.288947  0.711996  0.574158  1
  Ti  Ti76  1  0.422833  0.311094  0.560094  1
  Ti  Ti77  1  0.720445  0.164858  0.580817  1
  Ti  Ti78  1  0.125458  0.457876  0.539242  1
  Ti  Ti79  1  0.626776  0.453922  0.539503  1
  Ti  Ti80  1  0.924266  0.307597  0.560281  1
  Ti  Ti81  1  0.221514  0.160555  0.581514  1
  Ti  Ti82  1  0.435602  0.639823  0.584406  1
  Ti  Ti83  1  0.841157  0.933376  0.542524  1
  Ti  Ti84  1  0.138595  0.786139  0.563481  1
  Ti  Ti85  1  0.639635  0.782828  0.563787  1
  Ti  Ti86  1  0.937233  0.636967  0.584691  1
  Ti  Ti87  1  0.342198  0.928977  0.543086  1
  Ti  Ti88  1  0.368234  0.088685  0.591721  1
  Ti  Ti89  1  0.773787  0.381863  0.549726  1
  Ti  Ti90  1  0.070983  0.235612  0.570777  1
  Ti  Ti91  1  0.586511  0.565453  0.594975  1
  Ti  Ti92  1  0.884170  0.420494  0.615575  1
  Ti  Ti93  1  0.181500  0.272453  0.637325  1
  Ti  Ti94  1  0.315050  0.871220  0.623073  1
  Ti  Ti95  1  0.612678  0.724822  0.643921  1
  Ti  Ti96  1  0.018020  0.017453  0.601596  1
  Ti  Ti97  1  0.519120  0.014206  0.602239  1
  Ti  Ti98  1  0.816593  0.869163  0.623115  1
  Ti  Ti99  1  0.113840  0.720505  0.644459  1
  Ti  Ti100  1  0.328808  0.198873  0.647369  1
  Ti  Ti101  1  0.732957  0.494091  0.604998  1
  Ti  Ti102  1  0.030371  0.348885  0.626262  1
  Ti  Ti103  1  0.531543  0.343746  0.626817  1
  Ti  Ti104  1  0.829005  0.199985  0.647103  1
  Ti  Ti105  1  0.234505  0.488814  0.605822  1
  Ti  Ti106  1  0.259772  0.647563  0.654313  1
  Ti  Ti107  1  0.665669  0.942846  0.612288  1
  Ti  Ti108  1  0.962410  0.796503  0.633614  1
  Ti  Ti109  1  0.478540  0.125062  0.657641  1
  Ti  Ti110  1  0.777242  0.978816  0.678767  1
  Ti  Ti111  1  0.073233  0.835173  0.699068  1
  Ti  Ti112  1  0.208087  0.425497  0.685825  1
  Ti  Ti113  1  0.506641  0.284608  0.703759  1
  Ti  Ti114  1  0.908963  0.578172  0.665159  1
  Ti  Ti115  1  0.410949  0.575009  0.664981  1
  Ti  Ti116  1  0.709542  0.428718  0.685465  1
  Ti  Ti117  1  0.006529  0.272144  0.705438  1
  Ti  Ti118  1  0.214901  0.765445  0.707831  1
  Ti  Ti119  1  0.625714  0.053280  0.667417  1
  Ti  Ti120  1  0.921240  0.915254  0.688657  1
  Ti  Ti121  1  0.425346  0.905635  0.688351  1
  Ti  Ti122  1  0.718876  0.766411  0.707658  1
  Ti  Ti123  1  0.126622  0.052961  0.667562  1
  Ti  Ti124  1  0.149457  0.202892  0.714744  1
  Ti  Ti125  1  0.558165  0.504736  0.674814  1
  Ti  Ti126  1  0.855487  0.357512  0.695698  1
  Al  Al127  1  0.922499  0.612170  0.303437  1
  Al  Al128  1  0.221128  0.465396  0.323585  1
  Al  Al129  1  0.625055  0.759575  0.284628  1
  Al  Al130  1  0.002011  0.998020  0.319972  1
  Al  Al131  1  0.300510  0.847580  0.341596  1
  Al  Al132  1  0.705584  0.139742  0.299941  1
  Al  Al133  1  0.814073  0.176806  0.365537  1
  Al  Al134  1  0.111660  0.030225  0.386154  1
  Al  Al135  1  0.516576  0.321872  0.345164  1
  Al  Al136  1  0.895361  0.554614  0.382481  1
  Al  Al137  1  0.192533  0.407857  0.403268  1
  Al  Al138  1  0.597591  0.701185  0.361780  1
  Al  Al139  1  0.706543  0.736493  0.427847  1
  Al  Al140  1  0.003866  0.590791  0.448685  1
  Al  Al141  1  0.408860  0.882879  0.407109  1
  Al  Al142  1  0.787547  0.114967  0.445223  1
  Al  Al143  1  0.084865  0.968250  0.466124  1
  Al  Al144  1  0.489971  0.260866  0.424484  1
  Al  Al145  1  0.598563  0.297494  0.490601  1
  Al  Al146  1  0.896138  0.151062  0.511371  1
  Al  Al147  1  0.301137  0.443941  0.469724  1
  Al  Al148  1  0.679671  0.675400  0.507939  1
  Al  Al149  1  0.977097  0.528953  0.528816  1
  Al  Al150  1  0.382096  0.821832  0.487169  1
  Al  Al151  1  0.490687  0.857927  0.553317  1
  Al  Al152  1  0.788263  0.712029  0.574056  1
  Al  Al153  1  0.193369  0.004644  0.532416  1
  Al  Al154  1  0.571691  0.236401  0.570693  1
  Al  Al155  1  0.869374  0.090015  0.591431  1
  Al  Al156  1  0.274368  0.382103  0.549855  1
  Al  Al157  1  0.382873  0.418280  0.616059  1
  Al  Al158  1  0.680643  0.271710  0.636760  1
  Al  Al159  1  0.085701  0.565037  0.595272  1
  Al  Al160  1  0.464161  0.796088  0.633003  1
  Al  Al161  1  0.761658  0.651022  0.653377  1
  Al  Al162  1  0.166574  0.942669  0.612386  1
  Al  Al163  1  0.276223  0.974874  0.678568  1
  Al  Al164  1  0.572650  0.833152  0.698599  1
  Al  Al165  1  0.977724  0.125314  0.656944  1
  Al  Al166  1  0.355735  0.360724  0.695103  1
  Al  Al167  1  0.653179  0.213319  0.713912  1
  Al  Al168  1  0.057106  0.507498  0.674955  1
