# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99805285
_cell_length_b   14.15386526
_cell_length_c   49.27011001
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti42 Al126'
_cell_volume   5577.54211645
_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  0.503552  0.415149  0.326566  1
  Ti  Ti2  1  0.503552  0.185043  0.282310  1
  Ti  Ti3  1  0.503552  0.799675  0.304067  1
  Ti  Ti4  1  1.003552  0.605685  0.314080  1
  Ti  Ti5  1  1.003552  0.379291  0.272617  1
  Ti  Ti6  1  1.003552  0.992497  0.292747  1
  Ti  Ti7  1  0.503552  0.259858  0.393169  1
  Ti  Ti8  1  0.503552  0.030212  0.348105  1
  Ti  Ti9  1  0.503552  0.644626  0.370417  1
  Ti  Ti10  1  1.003552  0.452715  0.382330  1
  Ti  Ti11  1  1.003552  0.221943  0.337169  1
  Ti  Ti12  1  1.003552  0.837255  0.359628  1
  Ti  Ti13  1  0.503552  0.104846  0.459860  1
  Ti  Ti14  1  0.503552  0.874857  0.415320  1
  Ti  Ti15  1  0.503552  0.489994  0.437688  1
  Ti  Ti16  1  1.003552  0.297307  0.448710  1
  Ti  Ti17  1  1.003552  0.067368  0.404164  1
  Ti  Ti18  1  1.003552  0.682262  0.426238  1
  Ti  Ti19  1  0.503552  0.949931  0.526728  1
  Ti  Ti20  1  0.503552  0.719907  0.482078  1
  Ti  Ti21  1  0.503552  0.334823  0.504387  1
  Ti  Ti22  1  1.003552  0.142422  0.515656  1
  Ti  Ti23  1  1.003552  0.912398  0.471006  1
  Ti  Ti24  1  1.003552  0.527506  0.493348  1
  Ti  Ti25  1  0.503552  0.794961  0.593571  1
  Ti  Ti26  1  0.503552  0.565022  0.549025  1
  Ti  Ti27  1  0.503552  0.180067  0.571497  1
  Ti  Ti28  1  1.003552  0.987472  0.582415  1
  Ti  Ti29  1  1.003552  0.757483  0.537875  1
  Ti  Ti30  1  1.003552  0.372335  0.560046  1
  Ti  Ti31  1  0.503552  0.640386  0.660566  1
  Ti  Ti32  1  0.503552  0.409614  0.615404  1
  Ti  Ti33  1  0.503552  0.025074  0.638106  1
  Ti  Ti34  1  1.003552  0.832117  0.649630  1
  Ti  Ti35  1  1.003552  0.602471  0.604566  1
  Ti  Ti36  1  1.003552  0.217703  0.627318  1
  Ti  Ti37  1  0.503552  0.483038  0.725118  1
  Ti  Ti38  1  0.503552  0.256643  0.683655  1
  Ti  Ti39  1  0.503552  0.869832  0.704988  1
  Ti  Ti40  1  1.003552  0.677286  0.715425  1
  Ti  Ti41  1  1.003552  0.447180  0.671168  1
  Ti  Ti42  1  1.003552  0.062654  0.693668  1
  Al  Al43  1  0.503552  0.606938  0.314728  1
  Al  Al44  1  0.503552  0.375557  0.273068  1
  Al  Al45  1  0.503552  0.992225  0.292741  1
  Al  Al46  1  0.254687  0.685512  0.283639  1
  Al  Al47  1  0.253817  0.299287  0.304187  1
  Al  Al48  1  0.252821  0.915101  0.326756  1
  Al  Al49  1  0.256368  0.492615  0.292945  1
  Al  Al50  1  0.253490  0.106699  0.314612  1
  Al  Al51  1  0.252754  0.876944  0.273729  1
  Al  Al52  1  1.003552  0.415196  0.327230  1
  Al  Al53  1  1.003552  0.185727  0.282726  1
  Al  Al54  1  1.003552  0.798735  0.304047  1
  Al  Al55  1  0.750736  0.492615  0.292945  1
  Al  Al56  1  0.753615  0.106699  0.314612  1
  Al  Al57  1  0.754351  0.876944  0.273729  1
  Al  Al58  1  0.752418  0.685512  0.283639  1
  Al  Al59  1  0.753288  0.299287  0.304187  1
  Al  Al60  1  0.754283  0.915101  0.326756  1
  Al  Al61  1  0.503552  0.452465  0.382034  1
  Al  Al62  1  0.503552  0.222745  0.337731  1
  Al  Al63  1  0.503552  0.837460  0.359591  1
  Al  Al64  1  0.252169  0.530009  0.348406  1
  Al  Al65  1  0.253096  0.144772  0.370622  1
  Al  Al66  1  0.253408  0.759763  0.392946  1
  Al  Al67  1  0.253540  0.337329  0.359761  1
  Al  Al68  1  0.254447  0.952558  0.381888  1
  Al  Al69  1  0.252827  0.721992  0.337483  1
  Al  Al70  1  1.003552  0.259770  0.392969  1
  Al  Al71  1  1.003552  0.029805  0.348503  1
  Al  Al72  1  1.003552  0.644472  0.370288  1
  Al  Al73  1  0.753565  0.337329  0.359761  1
  Al  Al74  1  0.752658  0.952558  0.381888  1
  Al  Al75  1  0.754277  0.721992  0.337483  1
  Al  Al76  1  0.754936  0.530009  0.348406  1
  Al  Al77  1  0.754009  0.144772  0.370622  1
  Al  Al78  1  0.753697  0.759763  0.392946  1
  Al  Al79  1  0.503552  0.297361  0.448784  1
  Al  Al80  1  0.503552  0.067274  0.404038  1
  Al  Al81  1  0.503552  0.682335  0.426304  1
  Al  Al82  1  0.253338  0.374866  0.415433  1
  Al  Al83  1  0.253072  0.989860  0.437589  1
  Al  Al84  1  0.252835  0.605021  0.459849  1
  Al  Al85  1  0.253952  0.182238  0.426445  1
  Al  Al86  1  0.253831  0.797308  0.448674  1
  Al  Al87  1  0.254714  0.567592  0.404139  1
  Al  Al88  1  1.003552  0.104864  0.459905  1
  Al  Al89  1  1.003552  0.874871  0.415286  1
  Al  Al90  1  1.003552  0.490045  0.437775  1
  Al  Al91  1  0.753153  0.182238  0.426445  1
  Al  Al92  1  0.753274  0.797308  0.448674  1
  Al  Al93  1  0.752390  0.567592  0.404139  1
  Al  Al94  1  0.753766  0.374866  0.415433  1
  Al  Al95  1  0.754032  0.989860  0.437589  1
  Al  Al96  1  0.754270  0.605021  0.459849  1
  Al  Al97  1  0.503552  0.142427  0.515655  1
  Al  Al98  1  0.503552  0.912391  0.471015  1
  Al  Al99  1  0.503552  0.527480  0.493334  1
  Al  Al100  1  0.252972  0.219796  0.482167  1
  Al  Al101  1  0.253080  0.834902  0.504417  1
  Al  Al102  1  0.253209  0.449920  0.526685  1
  Al  Al103  1  0.254025  0.027427  0.493318  1
  Al  Al104  1  0.254132  0.642533  0.515568  1
  Al  Al105  1  0.253896  0.412409  0.471050  1
  Al  Al106  1  1.003552  0.949937  0.526720  1
  Al  Al107  1  1.003552  0.719902  0.482080  1
  Al  Al108  1  1.003552  0.334849  0.504401  1
  Al  Al109  1  0.753080  0.027427  0.493318  1
  Al  Al110  1  0.752972  0.642533  0.515568  1
  Al  Al111  1  0.753209  0.412409  0.471050  1
  Al  Al112  1  0.754132  0.219796  0.482167  1
  Al  Al113  1  0.754025  0.834902  0.504417  1
  Al  Al114  1  0.753896  0.449920  0.526685  1
  Al  Al115  1  0.503552  0.987458  0.582449  1
  Al  Al116  1  0.503552  0.757465  0.537830  1
  Al  Al117  1  0.503552  0.372284  0.559959  1
  Al  Al118  1  0.253274  0.065021  0.549060  1
  Al  Al119  1  0.253153  0.680091  0.571290  1
  Al  Al120  1  0.252390  0.294737  0.593596  1
  Al  Al121  1  0.254032  0.872469  0.560146  1
  Al  Al122  1  0.253766  0.487463  0.582302  1
  Al  Al123  1  0.254270  0.257308  0.537886  1
  Al  Al124  1  1.003552  0.795055  0.593697  1
  Al  Al125  1  1.003552  0.564968  0.548951  1
  Al  Al126  1  1.003552  0.179994  0.571431  1
  Al  Al127  1  0.753072  0.872469  0.560146  1
  Al  Al128  1  0.753338  0.487463  0.582302  1
  Al  Al129  1  0.752835  0.257308  0.537886  1
  Al  Al130  1  0.753831  0.065021  0.549060  1
  Al  Al131  1  0.753952  0.680091  0.571290  1
  Al  Al132  1  0.754714  0.294737  0.593596  1
  Al  Al133  1  0.503552  0.832524  0.649232  1
  Al  Al134  1  0.503552  0.602559  0.604765  1
  Al  Al135  1  0.503552  0.217857  0.627447  1
  Al  Al136  1  0.252658  0.909771  0.615847  1
  Al  Al137  1  0.253565  0.525000  0.637974  1
  Al  Al138  1  0.254277  0.140337  0.660252  1
  Al  Al139  1  0.254009  0.717557  0.627113  1
  Al  Al140  1  0.254936  0.332320  0.649329  1
  Al  Al141  1  0.253697  0.102566  0.604789  1
  Al  Al142  1  1.003552  0.639584  0.660004  1
  Al  Al143  1  1.003552  0.409864  0.615701  1
  Al  Al144  1  1.003552  0.024869  0.638144  1
  Al  Al145  1  0.753096  0.717557  0.627113  1
  Al  Al146  1  0.752169  0.332320  0.649329  1
  Al  Al147  1  0.753408  0.102566  0.604789  1
  Al  Al148  1  0.754447  0.909771  0.615847  1
  Al  Al149  1  0.753540  0.525000  0.637974  1
  Al  Al150  1  0.752827  0.140337  0.660252  1
  Al  Al151  1  0.503552  0.676602  0.715008  1
  Al  Al152  1  0.503552  0.447133  0.670504  1
  Al  Al153  1  0.503552  0.063594  0.693688  1
  Al  Al154  1  0.253615  0.755630  0.683123  1
  Al  Al155  1  0.250736  0.369714  0.704790  1
  Al  Al156  1  0.254351  0.985385  0.724006  1
  Al  Al157  1  0.253288  0.563042  0.693548  1
  Al  Al158  1  0.252418  0.176817  0.714096  1
  Al  Al159  1  0.254283  0.947228  0.670979  1
  Al  Al160  1  1.003552  0.486771  0.724666  1
  Al  Al161  1  1.003552  0.255391  0.683007  1
  Al  Al162  1  1.003552  0.870104  0.704994  1
  Al  Al163  1  0.753817  0.563042  0.693548  1
  Al  Al164  1  0.754687  0.176817  0.714096  1
  Al  Al165  1  0.752821  0.947228  0.670979  1
  Al  Al166  1  0.753490  0.755630  0.683123  1
  Al  Al167  1  0.756368  0.369714  0.704790  1
  Al  Al168  1  0.752754  0.985385  0.724006  1
