# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57876879
_cell_length_b   12.46567230
_cell_length_c   49.12159323
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti24 Al72'
_cell_volume   3329.57127293
_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  0.950781  0.897573  0.287377  1
  Ti  Ti2  1  0.109188  0.214365  0.304619  1
  Ti  Ti3  1  0.266953  0.529902  0.323383  1
  Ti  Ti4  1  0.423889  0.843784  0.341003  1
  Ti  Ti5  1  0.582485  0.160990  0.360061  1
  Ti  Ti6  1  0.740480  0.476989  0.378722  1
  Ti  Ti7  1  0.898127  0.792292  0.397503  1
  Ti  Ti8  1  0.055712  0.107474  0.415735  1
  Ti  Ti9  1  0.213782  0.423622  0.434489  1
  Ti  Ti10  1  0.371719  0.739506  0.452934  1
  Ti  Ti11  1  0.529503  0.055084  0.471536  1
  Ti  Ti12  1  0.687289  0.370667  0.490023  1
  Ti  Ti13  1  0.845243  0.686584  0.508739  1
  Ti  Ti14  1  1.003029  1.002167  0.527225  1
  Ti  Ti15  1  0.160814  0.317745  0.545828  1
  Ti  Ti16  1  0.318750  0.633629  0.564272  1
  Ti  Ti17  1  0.476820  0.949778  0.583026  1
  Ti  Ti18  1  0.634405  0.264959  0.601258  1
  Ti  Ti19  1  0.792052  0.580262  0.620040  1
  Ti  Ti20  1  0.950048  0.896262  0.638700  1
  Ti  Ti21  1  0.108644  0.213467  0.657759  1
  Ti  Ti22  1  0.265579  0.527349  0.675379  1
  Ti  Ti23  1  0.423344  0.842887  0.694143  1
  Ti  Ti24  1  0.581751  0.159678  0.711385  1
  Al  Al25  1  0.606703  0.712105  0.304140  1
  Al  Al26  1  0.766006  0.030284  0.323034  1
  Al  Al27  1  0.449983  0.398240  0.288536  1
  Al  Al28  1  0.109427  0.712109  0.304141  1
  Al  Al29  1  0.268267  0.030283  0.323034  1
  Al  Al30  1  0.952267  0.398257  0.288536  1
  Al  Al31  1  0.451412  0.898833  0.287356  1
  Al  Al32  1  0.608557  0.213097  0.304605  1
  Al  Al33  1  0.767215  0.530432  0.323225  1
  Al  Al34  1  0.082335  0.661167  0.360243  1
  Al  Al35  1  0.240591  0.976019  0.378449  1
  Al  Al36  1  0.924749  0.344998  0.342034  1
  Al  Al37  1  0.582820  0.661167  0.360243  1
  Al  Al38  1  0.739398  0.976019  0.378449  1
  Al  Al39  1  0.424238  0.344998  0.342034  1
  Al  Al40  1  0.923647  0.843305  0.342037  1
  Al  Al41  1  0.082427  0.160872  0.360252  1
  Al  Al42  1  0.240410  0.476848  0.378886  1
  Al  Al43  1  0.555899  0.607978  0.415913  1
  Al  Al44  1  0.713512  0.923760  0.434403  1
  Al  Al45  1  0.398367  0.292226  0.397360  1
  Al  Al46  1  0.056029  0.607977  0.415913  1
  Al  Al47  1  0.214191  0.923760  0.434403  1
  Al  Al48  1  0.897819  0.292226  0.397360  1
  Al  Al49  1  0.398224  0.792484  0.397110  1
  Al  Al50  1  0.555790  0.107629  0.415748  1
  Al  Al51  1  0.713839  0.423736  0.434399  1
  Al  Al52  1  0.029555  0.555183  0.471575  1
  Al  Al53  1  0.187437  0.870804  0.490115  1
  Al  Al54  1  0.871651  0.239118  0.452915  1
  Al  Al55  1  0.529551  0.555183  0.471575  1
  Al  Al56  1  0.687279  0.870804  0.490115  1
  Al  Al57  1  0.371397  0.239118  0.452916  1
  Al  Al58  1  0.871676  0.739419  0.453088  1
  Al  Al59  1  0.029464  0.055006  0.471504  1
  Al  Al60  1  0.187266  0.370620  0.490123  1
  Al  Al61  1  0.502977  0.502068  0.527187  1
  Al  Al62  1  0.660881  0.818133  0.545846  1
  Al  Al63  1  0.345095  0.186447  0.508647  1
  Al  Al64  1  1.002981  0.502068  0.527187  1
  Al  Al65  1  0.161135  0.818134  0.545846  1
  Al  Al66  1  0.845254  0.186447  0.508647  1
  Al  Al67  1  0.345267  0.686632  0.508639  1
  Al  Al68  1  0.503068  1.002245  0.527258  1
  Al  Al69  1  0.660857  0.317832  0.545674  1
  Al  Al70  1  0.976633  0.449274  0.582849  1
  Al  Al71  1  0.134165  0.765026  0.601402  1
  Al  Al72  1  0.819020  0.133491  0.564358  1
  Al  Al73  1  0.476503  0.449274  0.582849  1
  Al  Al74  1  0.634713  0.765026  0.601402  1
  Al  Al75  1  0.318341  0.133491  0.564359  1
  Al  Al76  1  0.818694  0.633515  0.564362  1
  Al  Al77  1  0.976743  0.949623  0.583014  1
  Al  Al78  1  0.134309  0.264767  0.601652  1
  Al  Al79  1  0.450198  0.396085  0.638518  1
  Al  Al80  1  0.607784  0.712253  0.656728  1
  Al  Al81  1  0.291942  0.081233  0.620313  1
  Al  Al82  1  0.949712  0.396084  0.638519  1
  Al  Al83  1  0.108295  0.712253  0.656728  1
  Al  Al84  1  0.793134  0.081233  0.620313  1
  Al  Al85  1  0.292122  0.580403  0.619876  1
  Al  Al86  1  0.450106  0.896379  0.638510  1
  Al  Al87  1  0.608885  0.213946  0.656725  1
  Al  Al88  1  0.925829  0.345147  0.694621  1
  Al  Al89  1  0.082549  0.659011  0.710226  1
  Al  Al90  1  0.766527  0.026967  0.675727  1
  Al  Al91  1  0.423106  0.345142  0.694621  1
  Al  Al92  1  0.580265  0.658994  0.710225  1
  Al  Al93  1  0.264266  0.026968  0.675727  1
  Al  Al94  1  0.765317  0.526819  0.675537  1
  Al  Al95  1  0.923975  0.844154  0.694157  1
  Al  Al96  1  0.081120  0.158418  0.711405  1
