# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90390258
_cell_length_b   19.89258375
_cell_length_c   47.86691647
_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   'Ti28 Al84'
_cell_volume   3717.28294313
_cell_formula_units_Z   28
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  0.504462  0.192222  0.317368  1
  Ti  Ti2  1  0.504462  0.753595  0.284641  1
  Ti  Ti3  1  0.004462  0.972767  0.301490  1
  Ti  Ti4  1  0.004462  0.528285  0.269099  1
  Ti  Ti5  1  0.504462  0.076032  0.385160  1
  Ti  Ti6  1  0.504462  0.634458  0.350613  1
  Ti  Ti7  1  0.004462  0.855164  0.368241  1
  Ti  Ti8  1  0.004462  0.412515  0.334729  1
  Ti  Ti9  1  0.504462  0.958324  0.451842  1
  Ti  Ti10  1  0.504462  0.517188  0.418094  1
  Ti  Ti11  1  0.004462  0.737395  0.434735  1
  Ti  Ti12  1  0.004462  0.296270  0.401631  1
  Ti  Ti13  1  0.504462  0.840806  0.518458  1
  Ti  Ti14  1  0.504462  0.399784  0.485112  1
  Ti  Ti15  1  0.004462  0.620239  0.501723  1
  Ti  Ti16  1  0.004462  0.179128  0.468536  1
  Ti  Ti17  1  0.504462  0.723416  0.585300  1
  Ti  Ti18  1  0.504462  0.282305  0.552028  1
  Ti  Ti19  1  0.004462  0.503061  0.568749  1
  Ti  Ti20  1  0.004462  0.061742  0.535376  1
  Ti  Ti21  1  0.504462  0.607047  0.652582  1
  Ti  Ti22  1  0.504462  0.164957  0.619112  1
  Ti  Ti23  1  0.004462  0.385390  0.635494  1
  Ti  Ti24  1  0.004462  0.944318  0.601996  1
  Ti  Ti25  1  0.504462  0.490195  0.718690  1
  Ti  Ti26  1  0.504462  0.047959  0.686238  1
  Ti  Ti27  1  0.004462  0.268046  0.703043  1
  Ti  Ti28  1  0.004462  0.826571  0.668600  1
  Al  Al29  1  0.004462  0.253104  0.286666  1
  Al  Al30  1  0.004462  0.692943  0.317203  1
  Al  Al31  1  0.004462  0.392100  0.278291  1
  Al  Al32  1  0.004462  0.833494  0.310034  1
  Al  Al33  1  0.504462  0.331840  0.309758  1
  Al  Al34  1  0.504462  0.892949  0.278368  1
  Al  Al35  1  0.504462  0.032929  0.271294  1
  Al  Al36  1  0.504462  0.471543  0.301997  1
  Al  Al37  1  0.504462  0.053773  0.327200  1
  Al  Al38  1  0.504462  0.613053  0.292153  1
  Al  Al39  1  0.004462  0.112803  0.293042  1
  Al  Al40  1  0.004462  0.552855  0.326443  1
  Al  Al41  1  0.004462  0.134541  0.351447  1
  Al  Al42  1  0.004462  0.576022  0.384527  1
  Al  Al43  1  0.004462  0.273312  0.343424  1
  Al  Al44  1  0.004462  0.715360  0.376230  1
  Al  Al45  1  0.504462  0.215178  0.376055  1
  Al  Al46  1  0.504462  0.774229  0.342982  1
  Al  Al47  1  0.504462  0.914772  0.335317  1
  Al  Al48  1  0.504462  0.354687  0.368194  1
  Al  Al49  1  0.504462  0.936330  0.393592  1
  Al  Al50  1  0.504462  0.494625  0.359846  1
  Al  Al51  1  0.004462  0.994898  0.359866  1
  Al  Al52  1  0.004462  0.435860  0.392967  1
  Al  Al53  1  0.004462  0.017120  0.418478  1
  Al  Al54  1  0.004462  0.458452  0.451608  1
  Al  Al55  1  0.004462  0.157035  0.410228  1
  Al  Al56  1  0.004462  0.598142  0.443333  1
  Al  Al57  1  0.504462  0.097918  0.443400  1
  Al  Al58  1  0.504462  0.656530  0.409224  1
  Al  Al59  1  0.504462  0.796322  0.401510  1
  Al  Al60  1  0.504462  0.237654  0.435031  1
  Al  Al61  1  0.504462  0.818586  0.460121  1
  Al  Al62  1  0.504462  0.377607  0.426790  1
  Al  Al63  1  0.004462  0.877137  0.426548  1
  Al  Al64  1  0.004462  0.318616  0.459913  1
  Al  Al65  1  0.004462  0.899564  0.485143  1
  Al  Al66  1  0.004462  0.341051  0.518573  1
  Al  Al67  1  0.004462  0.039533  0.477082  1
  Al  Al68  1  0.004462  0.480847  0.510379  1
  Al  Al69  1  0.504462  0.980510  0.510127  1
  Al  Al70  1  0.504462  0.539177  0.476469  1
  Al  Al71  1  0.504462  0.678797  0.468199  1
  Al  Al72  1  0.504462  0.120462  0.501982  1
  Al  Al73  1  0.504462  0.701327  0.526958  1
  Al  Al74  1  0.504462  0.260285  0.493717  1
  Al  Al75  1  0.004462  0.759693  0.493125  1
  Al  Al76  1  0.004462  0.201212  0.526849  1
  Al  Al77  1  0.004462  0.782098  0.551851  1
  Al  Al78  1  0.004462  0.223634  0.585572  1
  Al  Al79  1  0.004462  0.922057  0.543721  1
  Al  Al80  1  0.004462  0.363480  0.577206  1
  Al  Al81  1  0.504462  0.863066  0.576748  1
  Al  Al82  1  0.504462  0.421890  0.543457  1
  Al  Al83  1  0.504462  0.561660  0.535252  1
  Al  Al84  1  0.504462  0.003090  0.568743  1
  Al  Al85  1  0.504462  0.584097  0.594133  1
  Al  Al86  1  0.504462  0.142854  0.560703  1
  Al  Al87  1  0.004462  0.642364  0.560106  1
  Al  Al88  1  0.004462  0.083886  0.593705  1
  Al  Al89  1  0.004462  0.665105  0.618951  1
  Al  Al90  1  0.004462  0.105388  0.652138  1
  Al  Al91  1  0.004462  0.804707  0.610401  1
  Al  Al92  1  0.004462  0.245761  0.644397  1
  Al  Al93  1  0.504462  0.745793  0.643554  1
  Al  Al94  1  0.504462  0.304289  0.610286  1
  Al  Al95  1  0.504462  0.444233  0.602097  1
  Al  Al96  1  0.504462  0.885417  0.635339  1
  Al  Al97  1  0.504462  0.466856  0.660454  1
  Al  Al98  1  0.504462  0.025277  0.627616  1
  Al  Al99  1  0.004462  0.525445  0.627162  1
  Al  Al100  1  0.004462  0.966459  0.660166  1
  Al  Al101  1  0.004462  0.547933  0.685552  1
  Al  Al102  1  0.004462  0.986074  0.716581  1
  Al  Al103  1  0.004462  0.687683  0.677685  1
  Al  Al104  1  0.004462  0.128491  0.709126  1
  Al  Al105  1  0.504462  0.627290  0.709126  1
  Al  Al106  1  0.504462  0.187185  0.677501  1
  Al  Al107  1  0.504462  0.325599  0.668520  1
  Al  Al108  1  0.504462  0.766938  0.701332  1
  Al  Al109  1  0.504462  0.351124  0.724343  1
  Al  Al110  1  0.504462  0.907725  0.693318  1
  Al  Al111  1  0.004462  0.408614  0.693448  1
  Al  Al112  1  0.004462  0.847732  0.723811  1
