# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88453904
_cell_length_b   7.35132467
_cell_length_c   48.84124920
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   47.79756272
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti54 Al18'
_cell_volume   2629.03098199
_cell_formula_units_Z   18
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  0.758381  0.172501  0.288133  1
  Ti  Ti2  1  0.076696  0.674758  0.288549  1
  Ti  Ti3  1  0.589021  0.669428  0.288893  1
  Ti  Ti4  1  0.066869  0.039402  0.311337  1
  Ti  Ti5  1  0.569561  0.038191  0.311136  1
  Ti  Ti6  1  0.896775  0.538728  0.311058  1
  Ti  Ti7  1  0.389339  0.900949  0.336825  1
  Ti  Ti8  1  0.717806  0.399945  0.336855  1
  Ti  Ti9  1  0.219801  0.398529  0.336977  1
  Ti  Ti10  1  0.701294  0.765615  0.361143  1
  Ti  Ti11  1  0.204114  0.763177  0.361554  1
  Ti  Ti12  1  0.532431  0.265298  0.361474  1
  Ti  Ti13  1  0.025212  0.625808  0.387061  1
  Ti  Ti14  1  0.354780  0.128749  0.386662  1
  Ti  Ti15  1  0.857129  0.125506  0.387423  1
  Ti  Ti16  1  0.338230  0.492766  0.411580  1
  Ti  Ti17  1  0.840448  0.488897  0.412137  1
  Ti  Ti18  1  0.171179  0.990402  0.411862  1
  Ti  Ti19  1  0.660737  0.353382  0.437089  1
  Ti  Ti20  1  0.991521  0.855240  0.436854  1
  Ti  Ti21  1  0.493855  0.851216  0.437308  1
  Ti  Ti22  1  0.975164  0.218753  0.461810  1
  Ti  Ti23  1  0.477575  0.214511  0.462302  1
  Ti  Ti24  1  0.808054  0.716877  0.462060  1
  Ti  Ti25  1  0.297771  0.079579  0.487247  1
  Ti  Ti26  1  0.628400  0.581786  0.486963  1
  Ti  Ti27  1  0.130664  0.577526  0.487505  1
  Ti  Ti28  1  0.612024  0.945121  0.511994  1
  Ti  Ti29  1  0.114288  0.940861  0.512537  1
  Ti  Ti30  1  0.444917  0.443068  0.512253  1
  Ti  Ti31  1  0.934634  0.805770  0.537439  1
  Ti  Ti32  1  0.265112  0.308136  0.537197  1
  Ti  Ti33  1  0.767524  0.303894  0.537690  1
  Ti  Ti34  1  0.248832  0.671431  0.562192  1
  Ti  Ti35  1  0.751167  0.667407  0.562646  1
  Ti  Ti36  1  0.081951  0.169265  0.562411  1
  Ti  Ti37  1  0.571509  0.532245  0.587637  1
  Ti  Ti38  1  0.902240  0.033750  0.587363  1
  Ti  Ti39  1  0.404458  0.029881  0.587920  1
  Ti  Ti40  1  0.885559  0.397141  0.612076  1
  Ti  Ti41  1  0.387908  0.393898  0.612837  1
  Ti  Ti42  1  0.717476  0.896839  0.612439  1
  Ti  Ti43  1  0.210257  0.257349  0.638026  1
  Ti  Ti44  1  0.538574  0.759470  0.637945  1
  Ti  Ti45  1  0.041394  0.757032  0.638357  1
  Ti  Ti46  1  0.522887  0.124118  0.662522  1
  Ti  Ti47  1  0.024881  0.122702  0.662645  1
  Ti  Ti48  1  0.353349  0.621698  0.662674  1
  Ti  Ti49  1  0.845913  0.983919  0.688442  1
  Ti  Ti50  1  0.173127  0.484456  0.688363  1
  Ti  Ti51  1  0.675818  0.483245  0.688162  1
  Ti  Ti52  1  0.153667  0.853219  0.710607  1
  Ti  Ti53  1  0.665992  0.847889  0.710951  1
  Ti  Ti54  1  0.984307  0.350146  0.711367  1
  Al  Al55  1  0.251282  0.170867  0.288330  1
  Al  Al56  1  0.399670  0.538476  0.311644  1
  Al  Al57  1  0.885037  0.899971  0.337705  1
  Al  Al58  1  0.036212  0.264829  0.361666  1
  Al  Al59  1  0.521884  0.626918  0.386923  1
  Al  Al60  1  0.673123  0.990512  0.411760  1
  Al  Al61  1  0.159115  0.352967  0.437105  1
  Al  Al62  1  0.309984  0.716783  0.462078  1
  Al  Al63  1  0.795784  0.079644  0.487256  1
  Al  Al64  1  0.946904  0.443003  0.512244  1
  Al  Al65  1  0.432704  0.805864  0.537422  1
  Al  Al66  1  0.583573  0.169680  0.562395  1
  Al  Al67  1  0.069564  0.532135  0.587739  1
  Al  Al68  1  0.220804  0.895729  0.612576  1
  Al  Al69  1  0.706476  0.257818  0.637834  1
  Al  Al70  1  0.857651  0.622676  0.661795  1
  Al  Al71  1  0.343018  0.984171  0.687856  1
  Al  Al72  1  0.491406  0.351780  0.711169  1
