# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93477783
_cell_length_b   12.46905981
_cell_length_c   49.00885229
_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   'Ti18 Al54'
_cell_volume   2404.52034651
_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  0.503231  0.053887  0.343673  1
  Ti  Ti2  1  0.503231  0.755060  0.318730  1
  Ti  Ti3  1  0.503231  0.453970  0.292682  1
  Ti  Ti4  1  0.503231  0.953294  0.421119  1
  Ti  Ti5  1  0.503231  0.653462  0.395483  1
  Ti  Ti6  1  0.503231  0.353069  0.369534  1
  Ti  Ti7  1  0.503231  0.852286  0.498253  1
  Ti  Ti8  1  0.503231  0.552478  0.472490  1
  Ti  Ti9  1  0.503231  0.252701  0.446705  1
  Ti  Ti10  1  0.503231  0.751559  0.575401  1
  Ti  Ti11  1  0.503231  0.451699  0.549576  1
  Ti  Ti12  1  0.503231  0.151872  0.523863  1
  Ti  Ti13  1  0.503231  0.650994  0.652507  1
  Ti  Ti14  1  0.503231  0.350203  0.626472  1
  Ti  Ti15  1  0.503231  0.051137  0.601109  1
  Ti  Ti16  1  0.503231  0.548572  0.727802  1
  Ti  Ti17  1  0.503231  0.250085  0.703796  1
  Ti  Ti18  1  0.503231  0.951312  0.678413  1
  Al  Al19  1  0.003231  0.102886  0.305563  1
  Al  Al20  1  0.003231  0.803749  0.281636  1
  Al  Al21  1  0.003231  0.405191  0.331513  1
  Al  Al22  1  0.003231  0.306554  0.282528  1
  Al  Al23  1  0.003231  0.904415  0.331354  1
  Al  Al24  1  0.003231  0.603786  0.305762  1
  Al  Al25  1  0.503231  0.252929  0.318241  1
  Al  Al26  1  0.503231  0.953098  0.293797  1
  Al  Al27  1  0.503231  0.654150  0.269941  1
  Al  Al28  1  0.003231  0.003963  0.382433  1
  Al  Al29  1  0.003231  0.703797  0.356987  1
  Al  Al30  1  0.003231  0.302864  0.408113  1
  Al  Al31  1  0.003231  0.203580  0.356468  1
  Al  Al32  1  0.003231  0.803414  0.408313  1
  Al  Al33  1  0.003231  0.503251  0.382645  1
  Al  Al34  1  0.503231  0.153124  0.395216  1
  Al  Al35  1  0.503231  0.854206  0.369848  1
  Al  Al36  1  0.503231  0.554080  0.344123  1
  Al  Al37  1  0.003231  0.902743  0.459682  1
  Al  Al38  1  0.003231  0.602949  0.433985  1
  Al  Al39  1  0.003231  0.202361  0.485295  1
  Al  Al40  1  0.003231  0.102987  0.433890  1
  Al  Al41  1  0.003231  0.702388  0.485391  1
  Al  Al42  1  0.003231  0.402583  0.459584  1
  Al  Al43  1  0.503231  0.052540  0.472494  1
  Al  Al44  1  0.503231  0.752939  0.446853  1
  Al  Al45  1  0.503231  0.452873  0.421023  1
  Al  Al46  1  0.003231  0.801908  0.536826  1
  Al  Al47  1  0.003231  0.502094  0.511033  1
  Al  Al48  1  0.003231  0.101389  0.562467  1
  Al  Al49  1  0.003231  1.002077  0.511071  1
  Al  Al50  1  0.003231  0.601629  0.562474  1
  Al  Al51  1  0.003231  0.301783  0.536692  1
  Al  Al52  1  0.503231  0.951742  0.549672  1
  Al  Al53  1  0.503231  0.652033  0.523940  1
  Al  Al54  1  0.503231  0.352161  0.498148  1
  Al  Al55  1  0.003231  0.700986  0.613895  1
  Al  Al56  1  0.003231  0.401198  0.588063  1
  Al  Al57  1  0.003231  1.001596  0.639843  1
  Al  Al58  1  0.003231  0.901357  0.588300  1
  Al  Al59  1  0.003231  0.500640  0.639476  1
  Al  Al60  1  0.003231  0.200639  0.613845  1
  Al  Al61  1  0.503231  0.851404  0.626900  1
  Al  Al62  1  0.503231  0.551147  0.601041  1
  Al  Al63  1  0.503231  0.251116  0.575189  1
  Al  Al64  1  0.003231  0.602157  0.690665  1
  Al  Al65  1  0.003231  0.299467  0.665076  1
  Al  Al66  1  0.003231  0.897786  0.714321  1
  Al  Al67  1  0.003231  0.801015  0.664873  1
  Al  Al68  1  0.003231  0.399155  0.716343  1
  Al  Al69  1  0.003231  0.099229  0.692453  1
  Al  Al70  1  0.503231  0.750285  0.703671  1
  Al  Al71  1  0.503231  0.449024  0.677340  1
  Al  Al72  1  0.503231  0.150426  0.652590  1
