# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99191248
_cell_length_b   12.37130992
_cell_length_c   48.87043291
_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   'Ti36 Al108'
_cell_volume   4831.84053181
_cell_formula_units_Z   36
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  0.503939  0.156225  0.273968  1
  Ti  Ti2  1  0.503939  0.750828  0.323742  1
  Ti  Ti3  1  0.503939  0.447044  0.297140  1
  Ti  Ti4  1  0.003939  0.250828  0.323742  1
  Ti  Ti5  1  0.003939  0.947044  0.297140  1
  Ti  Ti6  1  0.003939  0.656225  0.273968  1
  Ti  Ti7  1  0.503939  0.048097  0.348736  1
  Ti  Ti8  1  0.503939  0.647349  0.400456  1
  Ti  Ti9  1  0.503939  0.349275  0.375308  1
  Ti  Ti10  1  0.003939  0.147349  0.400456  1
  Ti  Ti11  1  0.003939  0.849275  0.375308  1
  Ti  Ti12  1  0.003939  0.548097  0.348736  1
  Ti  Ti13  1  0.503939  0.947210  0.426386  1
  Ti  Ti14  1  0.503939  0.545894  0.477834  1
  Ti  Ti15  1  0.503939  0.246197  0.451944  1
  Ti  Ti16  1  0.003939  0.045894  0.477834  1
  Ti  Ti17  1  0.003939  0.746197  0.451944  1
  Ti  Ti18  1  0.003939  0.447210  0.426386  1
  Ti  Ti19  1  0.503939  0.844890  0.503408  1
  Ti  Ti20  1  0.503939  0.443538  0.554855  1
  Ti  Ti21  1  0.503939  0.144419  0.529197  1
  Ti  Ti22  1  0.003939  0.943538  0.554855  1
  Ti  Ti23  1  0.003939  0.644419  0.529197  1
  Ti  Ti24  1  0.003939  0.344890  0.503408  1
  Ti  Ti25  1  0.503939  0.743284  0.580695  1
  Ti  Ti26  1  0.503939  0.342102  0.632062  1
  Ti  Ti27  1  0.503939  0.041861  0.606186  1
  Ti  Ti28  1  0.003939  0.842102  0.632062  1
  Ti  Ti29  1  0.003939  0.541861  0.606186  1
  Ti  Ti30  1  1.003939  0.243284  0.580695  1
  Ti  Ti31  1  0.503939  0.640099  0.657709  1
  Ti  Ti32  1  0.503939  0.237156  0.708455  1
  Ti  Ti33  1  0.503939  0.942298  0.683935  1
  Ti  Ti34  1  1.003939  0.737156  0.708455  1
  Ti  Ti35  1  1.003939  0.442298  0.683935  1
  Ti  Ti36  1  0.003939  0.140099  0.657709  1
  Al  Al37  1  0.503939  0.250573  0.324611  1
  Al  Al38  1  0.503939  0.951030  0.297418  1
  Al  Al39  1  0.503939  0.648829  0.274840  1
  Al  Al40  1  0.251058  0.300754  0.285895  1
  Al  Al41  1  0.252067  0.899490  0.336385  1
  Al  Al42  1  0.255047  0.598418  0.310614  1
  Al  Al43  1  0.252831  0.098418  0.310614  1
  Al  Al44  1  0.256820  0.800754  0.285895  1
  Al  Al45  1  0.255812  0.399490  0.336385  1
  Al  Al46  1  0.003939  0.148829  0.274840  1
  Al  Al47  1  0.003939  0.750573  0.324611  1
  Al  Al48  1  0.003939  0.451030  0.297418  1
  Al  Al49  1  0.755047  0.098418  0.310614  1
  Al  Al50  1  0.751058  0.800754  0.285895  1
  Al  Al51  1  0.752067  0.399490  0.336385  1
  Al  Al52  1  0.756820  0.300754  0.285895  1
  Al  Al53  1  0.755812  0.899490  0.336385  1
  Al  Al54  1  0.752831  0.598418  0.310614  1
  Al  Al55  1  0.503939  0.147453  0.400417  1
  Al  Al56  1  0.503939  0.848528  0.374998  1
  Al  Al57  1  0.503939  0.548661  0.348881  1
  Al  Al58  1  0.253430  0.198503  0.362005  1
  Al  Al59  1  0.253414  0.797260  0.413503  1
  Al  Al60  1  0.252081  0.498305  0.387695  1
  Al  Al61  1  0.255798  0.998305  0.387695  1
  Al  Al62  1  0.254449  0.698503  0.362005  1
  Al  Al63  1  0.254465  0.297260  0.413503  1
  Al  Al64  1  0.003939  0.048661  0.348881  1
  Al  Al65  1  0.003939  0.647453  0.400417  1
  Al  Al66  1  0.003939  0.348528  0.374998  1
  Al  Al67  1  0.752081  0.998305  0.387695  1
  Al  Al68  1  0.753430  0.698503  0.362005  1
  Al  Al69  1  0.753414  0.297260  0.413503  1
  Al  Al70  1  0.754449  0.198503  0.362005  1
  Al  Al71  1  0.754465  0.797260  0.413503  1
  Al  Al72  1  0.755798  0.498305  0.387695  1
  Al  Al73  1  0.503939  0.045744  0.477776  1
  Al  Al74  1  0.503939  0.746243  0.451966  1
  Al  Al75  1  0.503939  0.447366  0.426498  1
  Al  Al76  1  0.252684  0.096717  0.439159  1
  Al  Al77  1  0.252705  0.695386  0.490592  1
  Al  Al78  1  0.253068  0.396033  0.464901  1
  Al  Al79  1  0.254810  0.896033  0.464901  1
  Al  Al80  1  0.255195  0.596717  0.439159  1
  Al  Al81  1  0.255174  0.195386  0.490592  1
  Al  Al82  1  0.003939  0.947366  0.426498  1
  Al  Al83  1  0.003939  0.545744  0.477776  1
  Al  Al84  1  0.003939  0.246243  0.451966  1
  Al  Al85  1  0.753068  0.896033  0.464901  1
  Al  Al86  1  0.752684  0.596717  0.439159  1
  Al  Al87  1  0.752705  0.195386  0.490592  1
  Al  Al88  1  0.755195  0.096717  0.439159  1
  Al  Al89  1  0.755174  0.695386  0.490592  1
  Al  Al90  1  0.754810  0.396033  0.464901  1
  Al  Al91  1  0.503939  0.943573  0.554810  1
  Al  Al92  1  0.503939  0.644450  0.529243  1
  Al  Al93  1  0.503939  0.344956  0.503417  1
  Al  Al94  1  0.253010  0.994657  0.516322  1
  Al  Al95  1  0.253115  0.593360  0.567721  1
  Al  Al96  1  0.252763  0.293985  0.542034  1
  Al  Al97  1  0.255115  0.793985  0.542034  1
  Al  Al98  1  0.254868  0.494657  0.516322  1
  Al  Al99  1  0.254763  0.093360  0.567721  1
  Al  Al100  1  0.003939  0.844956  0.503417  1
  Al  Al101  1  0.003939  0.443573  0.554810  1
  Al  Al102  1  0.003939  0.144450  0.529243  1
  Al  Al103  1  0.752763  0.793985  0.542034  1
  Al  Al104  1  0.753010  0.494657  0.516322  1
  Al  Al105  1  0.753115  0.093360  0.567721  1
  Al  Al106  1  0.754868  0.994657  0.516322  1
  Al  Al107  1  0.754763  0.593360  0.567721  1
  Al  Al108  1  0.755115  0.293985  0.542034  1
  Al  Al109  1  0.503939  0.841902  0.632313  1
  Al  Al110  1  0.503939  0.542347  0.606266  1
  Al  Al111  1  0.503939  0.242956  0.580641  1
  Al  Al112  1  0.252689  0.892616  0.593466  1
  Al  Al113  1  0.252321  0.491261  0.644984  1
  Al  Al114  1  0.253014  0.191742  0.619116  1
  Al  Al115  1  0.254864  0.691742  0.619116  1
  Al  Al116  1  0.255189  0.392616  0.593466  1
  Al  Al117  1  0.255557  0.991261  0.644984  1
  Al  Al118  1  0.003939  0.742956  0.580641  1
  Al  Al119  1  1.003939  0.341902  0.632313  1
  Al  Al120  1  0.003939  0.042347  0.606266  1
  Al  Al121  1  0.753014  0.691742  0.619116  1
  Al  Al122  1  0.752689  0.392616  0.593466  1
  Al  Al123  1  0.752321  0.991261  0.644984  1
  Al  Al124  1  0.755189  0.892616  0.593466  1
  Al  Al125  1  0.755557  0.491261  0.644984  1
  Al  Al126  1  0.754864  0.191742  0.619116  1
  Al  Al127  1  0.503939  0.740723  0.707547  1
  Al  Al128  1  0.503939  0.440393  0.683364  1
  Al  Al129  1  0.503939  0.140576  0.657367  1
  Al  Al130  1  0.254066  0.789920  0.669895  1
  Al  Al131  1  0.255928  0.386498  0.718753  1
  Al  Al132  1  0.251685  0.090416  0.696347  1
  Al  Al133  1  0.256193  0.590416  0.696347  1
  Al  Al134  1  0.253812  0.289920  0.669895  1
  Al  Al135  1  0.251950  0.886498  0.718753  1
  Al  Al136  1  1.003939  0.640576  0.657367  1
  Al  Al137  1  0.003939  0.240723  0.707547  1
  Al  Al138  1  0.003939  0.940393  0.683364  1
  Al  Al139  1  0.751685  0.590416  0.696347  1
  Al  Al140  1  0.754066  0.289920  0.669895  1
  Al  Al141  1  0.755928  0.886498  0.718753  1
  Al  Al142  1  0.753812  0.789920  0.669895  1
  Al  Al143  1  0.751950  0.386498  0.718753  1
  Al  Al144  1  0.756193  0.090416  0.696347  1
