# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91440963
_cell_length_b   14.26108848
_cell_length_c   53.39227504
_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   'Ti24 Al72'
_cell_volume   2980.5565937
_cell_formula_units_Z   24
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  0.503108  0.150886  0.254682  1
  Ti  Ti2  1  0.503108  0.921960  0.294359  1
  Ti  Ti3  1  0.503108  0.694511  0.337045  1
  Ti  Ti4  1  0.003108  0.421960  0.294359  1
  Ti  Ti5  1  0.003108  0.194511  0.337045  1
  Ti  Ti6  1  0.003108  0.650886  0.254682  1
  Ti  Ti7  1  0.503108  0.466629  0.378534  1
  Ti  Ti8  1  0.503108  0.239171  0.420424  1
  Ti  Ti9  1  0.503108  0.011531  0.462164  1
  Ti  Ti10  1  0.003108  0.739171  0.420424  1
  Ti  Ti11  1  0.003108  0.511531  0.462164  1
  Ti  Ti12  1  0.003108  0.966629  0.378534  1
  Ti  Ti13  1  0.503108  0.783967  0.503926  1
  Ti  Ti14  1  0.503108  0.556355  0.545692  1
  Ti  Ti15  1  0.503108  0.328844  0.587493  1
  Ti  Ti16  1  0.003108  0.056355  0.545692  1
  Ti  Ti17  1  0.003108  0.828844  0.587493  1
  Ti  Ti18  1  0.003108  0.283967  0.503926  1
  Ti  Ti19  1  0.503108  0.101129  0.629089  1
  Ti  Ti20  1  0.503108  0.873735  0.671383  1
  Ti  Ti21  1  0.503108  0.644340  0.712665  1
  Ti  Ti22  1  0.003108  0.373735  0.671383  1
  Ti  Ti23  1  0.003108  0.144340  0.712665  1
  Ti  Ti24  1  0.003108  0.601129  0.629089  1
  Al  Al25  1  0.003108  0.580682  0.357911  1
  Al  Al26  1  0.003108  0.034773  0.273748  1
  Al  Al27  1  0.003108  0.808900  0.316324  1
  Al  Al28  1  0.003108  0.229162  0.285316  1
  Al  Al29  1  0.003108  1.000972  0.326298  1
  Al  Al30  1  0.003108  0.773730  0.368351  1
  Al  Al31  1  0.503108  0.341373  0.265184  1
  Al  Al32  1  0.503108  0.114132  0.306078  1
  Al  Al33  1  0.503108  0.888212  0.346884  1
  Al  Al34  1  0.503108  0.308900  0.316324  1
  Al  Al35  1  0.503108  0.080682  0.357911  1
  Al  Al36  1  0.503108  0.534773  0.273748  1
  Al  Al37  1  0.503108  0.500972  0.326298  1
  Al  Al38  1  0.503108  0.273730  0.368351  1
  Al  Al39  1  0.503108  0.729162  0.285316  1
  Al  Al40  1  0.003108  0.388212  0.346884  1
  Al  Al41  1  0.003108  0.841373  0.265184  1
  Al  Al42  1  0.003108  0.614132  0.306078  1
  Al  Al43  1  0.003108  0.897743  0.483039  1
  Al  Al44  1  0.003108  0.352895  0.399435  1
  Al  Al45  1  0.003108  0.125356  0.441306  1
  Al  Al46  1  0.003108  0.545821  0.410038  1
  Al  Al47  1  0.003108  0.318419  0.451798  1
  Al  Al48  1  0.003108  0.090754  0.493574  1
  Al  Al49  1  0.503108  0.659780  0.389087  1
  Al  Al50  1  0.503108  0.432382  0.430710  1
  Al  Al51  1  0.503108  0.204724  0.472531  1
  Al  Al52  1  0.503108  0.625356  0.441306  1
  Al  Al53  1  0.503108  0.397743  0.483039  1
  Al  Al54  1  0.503108  0.852895  0.399435  1
  Al  Al55  1  0.503108  0.818419  0.451798  1
  Al  Al56  1  0.503108  0.590754  0.493574  1
  Al  Al57  1  0.503108  0.045821  0.410038  1
  Al  Al58  1  0.003108  0.704724  0.472531  1
  Al  Al59  1  0.003108  0.159780  0.389087  1
  Al  Al60  1  0.003108  0.932382  0.430710  1
  Al  Al61  1  0.003108  0.215017  0.608312  1
  Al  Al62  1  0.003108  0.670156  0.524801  1
  Al  Al63  1  0.003108  0.442620  0.566622  1
  Al  Al64  1  0.003108  0.863172  0.535351  1
  Al  Al65  1  0.003108  0.635703  0.577044  1
  Al  Al66  1  0.003108  0.407753  0.619045  1
  Al  Al67  1  0.503108  0.977119  0.514293  1
  Al  Al68  1  0.503108  0.749630  0.556053  1
  Al  Al69  1  0.503108  0.521833  0.597807  1
  Al  Al70  1  0.503108  0.942620  0.566622  1
  Al  Al71  1  0.503108  0.715017  0.608312  1
  Al  Al72  1  0.503108  0.170156  0.524801  1
  Al  Al73  1  0.503108  0.135703  0.577044  1
  Al  Al74  1  0.503108  0.907753  0.619045  1
  Al  Al75  1  0.503108  0.363172  0.535351  1
  Al  Al76  1  0.003108  0.021833  0.597807  1
  Al  Al77  1  0.003108  0.477119  0.514293  1
  Al  Al78  1  0.003108  0.249630  0.556053  1
  Al  Al79  1  0.003108  0.529171  0.731093  1
  Al  Al80  1  0.003108  0.987182  0.650191  1
  Al  Al81  1  0.003108  0.758040  0.691150  1
  Al  Al82  1  0.003108  0.180347  0.660532  1
  Al  Al83  1  0.003108  0.951014  0.702436  1
  Al  Al84  1  0.003108  0.721347  0.740993  1
  Al  Al85  1  0.503108  0.294602  0.639639  1
  Al  Al86  1  0.503108  0.066589  0.680943  1
  Al  Al87  1  0.503108  0.836055  0.722302  1
  Al  Al88  1  0.503108  0.258040  0.691150  1
  Al  Al89  1  0.503108  0.029171  0.731093  1
  Al  Al90  1  0.503108  0.487182  0.650191  1
  Al  Al91  1  0.503108  0.451014  0.702436  1
  Al  Al92  1  0.503108  0.221347  0.740993  1
  Al  Al93  1  0.503108  0.680347  0.660532  1
  Al  Al94  1  0.003108  0.336055  0.722302  1
  Al  Al95  1  0.003108  0.794602  0.639639  1
  Al  Al96  1  0.003108  0.566589  0.680943  1
