# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93663308
_cell_length_b   14.23311434
_cell_length_c   49.52431906
_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   'Ti21 Al63'
_cell_volume   2774.87477467
_cell_formula_units_Z   21
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  0.502994  0.426327  0.321134  1
  Ti  Ti2  1  0.502994  0.195134  0.277094  1
  Ti  Ti3  1  0.502994  0.811107  0.298307  1
  Ti  Ti4  1  0.502994  0.271687  0.387812  1
  Ti  Ti5  1  0.502994  0.040922  0.342857  1
  Ti  Ti6  1  0.502994  0.656457  0.365202  1
  Ti  Ti7  1  0.502994  0.117294  0.454444  1
  Ti  Ti8  1  0.502994  0.886955  0.409815  1
  Ti  Ti9  1  0.502994  0.502254  0.432240  1
  Ti  Ti10  1  0.502994  0.963077  0.521270  1
  Ti  Ti11  1  0.502994  0.732613  0.476677  1
  Ti  Ti12  1  0.502994  0.347789  0.499057  1
  Ti  Ti13  1  0.502994  0.808633  0.588014  1
  Ti  Ti14  1  0.502994  0.578254  0.543570  1
  Ti  Ti15  1  0.502994  0.193529  0.565948  1
  Ti  Ti16  1  0.502994  0.654161  0.655039  1
  Ti  Ti17  1  0.502994  0.423738  0.610326  1
  Ti  Ti18  1  0.502994  0.039499  0.632748  1
  Ti  Ti19  1  0.502994  0.500402  0.720450  1
  Ti  Ti20  1  0.502994  0.269927  0.677768  1
  Ti  Ti21  1  0.502994  0.885202  0.699069  1
  Al  Al22  1  0.002994  0.502439  0.288072  1
  Al  Al23  1  0.002994  0.117168  0.309525  1
  Al  Al24  1  0.002994  0.734854  0.332272  1
  Al  Al25  1  0.002994  0.695275  0.279070  1
  Al  Al26  1  0.002994  0.310291  0.298978  1
  Al  Al27  1  0.002994  0.926077  0.320203  1
  Al  Al28  1  0.502994  0.617782  0.309658  1
  Al  Al29  1  0.502994  0.385760  0.267952  1
  Al  Al30  1  0.502994  0.003187  0.288348  1
  Al  Al31  1  0.002994  0.349056  0.354404  1
  Al  Al32  1  0.002994  0.963842  0.376263  1
  Al  Al33  1  0.002994  0.579404  0.398743  1
  Al  Al34  1  0.002994  0.541758  0.342998  1
  Al  Al35  1  0.002994  0.156198  0.365323  1
  Al  Al36  1  0.002994  0.771625  0.387610  1
  Al  Al37  1  0.502994  0.464249  0.376634  1
  Al  Al38  1  0.502994  0.233768  0.332406  1
  Al  Al39  1  0.502994  0.848950  0.354112  1
  Al  Al40  1  0.002994  0.194374  0.421082  1
  Al  Al41  1  0.002994  0.809816  0.443259  1
  Al  Al42  1  0.002994  0.425033  0.465655  1
  Al  Al43  1  0.002994  0.386977  0.410022  1
  Al  Al44  1  0.002994  0.002133  0.432097  1
  Al  Al45  1  0.002994  0.617459  0.454440  1
  Al  Al46  1  0.502994  0.309790  0.443420  1
  Al  Al47  1  0.502994  0.079166  0.398660  1
  Al  Al48  1  0.502994  0.694550  0.420959  1
  Al  Al49  1  0.002994  0.040191  0.487857  1
  Al  Al50  1  0.002994  0.655433  0.510121  1
  Al  Al51  1  0.002994  0.270595  0.532484  1
  Al  Al52  1  0.002994  0.232516  0.476775  1
  Al  Al53  1  0.002994  0.847852  0.498962  1
  Al  Al54  1  0.002994  0.463030  0.521311  1
  Al  Al55  1  0.502994  0.155432  0.510190  1
  Al  Al56  1  0.502994  0.924970  0.465545  1
  Al  Al57  1  0.502994  0.540237  0.487900  1
  Al  Al58  1  0.002994  0.885890  0.554646  1
  Al  Al59  1  0.002994  0.501083  0.576983  1
  Al  Al60  1  0.002994  0.116442  0.599312  1
  Al  Al61  1  0.002994  0.078312  0.543594  1
  Al  Al62  1  0.002994  0.693433  0.565789  1
  Al  Al63  1  0.002994  0.308575  0.588209  1
  Al  Al64  1  0.502994  1.001149  0.577001  1
  Al  Al65  1  0.502994  0.770629  0.532354  1
  Al  Al66  1  0.502994  0.385824  0.554703  1
  Al  Al67  1  0.002994  0.731163  0.621417  1
  Al  Al68  1  0.002994  0.346676  0.644037  1
  Al  Al69  1  0.002994  0.962014  0.665654  1
  Al  Al70  1  0.002994  0.924099  0.610277  1
  Al  Al71  1  0.002994  0.538941  0.632722  1
  Al  Al72  1  0.002994  0.154782  0.654869  1
  Al  Al73  1  0.502994  0.846671  0.643579  1
  Al  Al74  1  0.502994  0.616227  0.599283  1
  Al  Al75  1  0.502994  0.231828  0.621817  1
  Al  Al76  1  0.002994  0.578636  0.688352  1
  Al  Al77  1  0.002994  0.191457  0.709039  1
  Al  Al78  1  0.002994  0.809066  0.729898  1
  Al  Al79  1  0.002994  0.769937  0.676577  1
  Al  Al80  1  0.002994  0.382607  0.700514  1
  Al  Al81  1  0.002994  0.998374  0.719637  1
  Al  Al82  1  0.502994  0.692695  0.710396  1
  Al  Al83  1  0.502994  0.461220  0.665680  1
  Al  Al84  1  0.502994  0.077554  0.688401  1
