# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69295487
_cell_length_b   7.35431261
_cell_length_c   47.67834706
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   67.18006821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti36 Al12'
_cell_volume   1839.94115999
_cell_formula_units_Z   12
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  0.799899  0.911077  0.313858  1
  Ti  Ti2  1  0.207892  0.590674  0.292143  1
  Ti  Ti3  1  0.595686  0.317071  0.325493  1
  Ti  Ti4  1  0.295105  0.911079  0.313871  1
  Ti  Ti5  1  0.682483  0.641298  0.349535  1
  Ti  Ti6  1  0.093946  0.317090  0.325494  1
  Ti  Ti7  1  0.568454  0.377227  0.385000  1
  Ti  Ti8  1  0.976150  0.054241  0.361543  1
  Ti  Ti9  1  0.364104  0.786065  0.397747  1
  Ti  Ti10  1  0.060598  0.377260  0.385006  1
  Ti  Ti11  1  0.448676  0.108923  0.421468  1
  Ti  Ti12  1  0.856321  0.786102  0.397756  1
  Ti  Ti13  1  0.333048  0.845894  0.456930  1
  Ti  Ti14  1  0.741750  0.523060  0.433012  1
  Ti  Ti15  1  0.129070  0.254106  0.469176  1
  Ti  Ti16  1  0.827371  0.845925  0.456938  1
  Ti  Ti17  1  0.214948  0.576423  0.492967  1
  Ti  Ti18  1  0.623354  0.254137  0.469183  1
  Ti  Ti19  1  0.098900  0.314263  0.528496  1
  Ti  Ti20  1  0.507306  0.991976  0.504712  1
  Ti  Ti21  1  0.894883  0.722475  0.540741  1
  Ti  Ti22  1  0.593184  0.314293  0.528503  1
  Ti  Ti23  1  0.980504  0.045339  0.564667  1
  Ti  Ti24  1  0.389206  0.722505  0.540749  1
  Ti  Ti25  1  0.865933  0.782298  0.599923  1
  Ti  Ti26  1  0.273578  0.459477  0.576211  1
  Ti  Ti27  1  0.661657  0.191140  0.612673  1
  Ti  Ti28  1  0.358150  0.782335  0.599932  1
  Ti  Ti29  1  0.746104  0.514159  0.636136  1
  Ti  Ti30  1  0.153800  0.191173  0.612679  1
  Ti  Ti31  1  0.628308  0.251310  0.672185  1
  Ti  Ti32  1  0.039771  0.927101  0.648144  1
  Ti  Ti33  1  0.427149  0.657321  0.683808  1
  Ti  Ti34  1  0.126568  0.251328  0.672186  1
  Ti  Ti35  1  0.514362  0.977726  0.705536  1
  Ti  Ti36  1  0.922355  0.657323  0.683821  1
  Al  Al37  1  0.181716  0.642816  0.350326  1
  Al  Al38  1  0.710335  0.585770  0.291852  1
  Al  Al39  1  0.947811  0.110669  0.421237  1
  Al  Al40  1  0.476713  0.053102  0.361801  1
  Al  Al41  1  0.713730  0.578867  0.492812  1
  Al  Al42  1  0.242794  0.520964  0.433125  1
  Al  Al43  1  0.479461  0.047436  0.564554  1
  Al  Al44  1  0.008524  0.989533  0.504867  1
  Al  Al45  1  0.245541  0.515298  0.635878  1
  Al  Al46  1  0.774443  0.457731  0.576442  1
  Al  Al47  1  0.011919  0.982630  0.705827  1
  Al  Al48  1  0.540539  0.925584  0.647353  1
