# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91606164
_cell_length_b   23.89300214
_cell_length_c   51.85779406
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti48 Al96'
_cell_volume   4852.15068842
_cell_formula_units_Z   48
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  0.503692  0.453663  0.320391  1
  Ti  Ti2  1  0.503692  0.939896  0.282117  1
  Ti  Ti3  1  0.003692  0.533780  0.314281  1
  Ti  Ti4  1  0.003692  0.018401  0.276301  1
  Ti  Ti5  1  0.003692  0.210799  0.339099  1
  Ti  Ti6  1  0.003692  0.698033  0.300549  1
  Ti  Ti7  1  0.503692  0.290516  0.332892  1
  Ti  Ti8  1  0.503692  0.776577  0.294484  1
  Ti  Ti9  1  0.503692  0.481785  0.397381  1
  Ti  Ti10  1  0.503692  0.967247  0.359438  1
  Ti  Ti11  1  0.003692  0.562583  0.390975  1
  Ti  Ti12  1  0.003692  0.048263  0.352891  1
  Ti  Ti13  1  0.003692  0.239100  0.416630  1
  Ti  Ti14  1  0.003692  0.724945  0.378182  1
  Ti  Ti15  1  0.503692  0.319389  0.410229  1
  Ti  Ti16  1  0.503692  0.805190  0.371945  1
  Ti  Ti17  1  0.503692  0.510288  0.474463  1
  Ti  Ti18  1  0.503692  0.996171  0.436182  1
  Ti  Ti19  1  0.003692  0.590827  0.468098  1
  Ti  Ti20  1  0.003692  0.076869  0.429678  1
  Ti  Ti21  1  0.003692  0.267477  0.493809  1
  Ti  Ti22  1  0.003692  0.753195  0.455383  1
  Ti  Ti23  1  0.503692  0.347928  0.487404  1
  Ti  Ti24  1  0.503692  0.833612  0.449095  1
  Ti  Ti25  1  0.503692  0.538826  0.551523  1
  Ti  Ti26  1  0.503692  0.024616  0.513205  1
  Ti  Ti27  1  0.003692  0.619322  0.545173  1
  Ti  Ti28  1  0.003692  0.105140  0.506773  1
  Ti  Ti29  1  0.003692  0.295738  0.570946  1
  Ti  Ti30  1  0.003692  0.781717  0.532475  1
  Ti  Ti31  1  0.503692  0.376324  0.564492  1
  Ti  Ti32  1  0.503692  0.862223  0.526143  1
  Ti  Ti33  1  0.503692  0.567539  0.628529  1
  Ti  Ti34  1  0.503692  0.053211  0.590308  1
  Ti  Ti35  1  0.003692  0.647763  0.622313  1
  Ti  Ti36  1  0.003692  0.133576  0.583911  1
  Ti  Ti37  1  0.003692  0.324082  0.648021  1
  Ti  Ti38  1  0.003692  0.809884  0.609626  1
  Ti  Ti39  1  0.503692  0.404861  0.641376  1
  Ti  Ti40  1  0.503692  0.890630  0.603252  1
  Ti  Ti41  1  0.503692  0.596234  0.705812  1
  Ti  Ti42  1  0.503692  0.082152  0.667531  1
  Ti  Ti43  1  0.003692  0.675114  0.699817  1
  Ti  Ti44  1  0.003692  0.162124  0.661430  1
  Ti  Ti45  1  0.003692  0.355411  0.723647  1
  Ti  Ti46  1  0.003692  0.837853  0.686639  1
  Ti  Ti47  1  0.503692  0.433030  0.718047  1
  Ti  Ti48  1  0.503692  0.918901  0.679929  1
  Al  Al49  1  0.503692  0.098350  0.272471  1
  Al  Al50  1  0.503692  0.616224  0.307997  1
  Al  Al51  1  0.003692  0.114915  0.308109  1
  Al  Al52  1  0.003692  0.601752  0.272243  1
  Al  Al53  1  0.503692  0.520886  0.277013  1
  Al  Al54  1  0.503692  0.033437  0.314941  1
  Al  Al55  1  0.003692  0.439571  0.283190  1
  Al  Al56  1  0.003692  0.952446  0.321085  1
  Al  Al57  1  0.003692  0.372196  0.327065  1
  Al  Al58  1  0.003692  0.858232  0.288301  1
  Al  Al59  1  0.503692  0.358862  0.290082  1
  Al  Al60  1  0.503692  0.872067  0.326986  1
  Al  Al61  1  0.003692  0.277468  0.295474  1
  Al  Al62  1  0.003692  0.791805  0.333352  1
  Al  Al63  1  0.503692  0.196383  0.301208  1
  Al  Al64  1  0.503692  0.710737  0.339569  1
  Al  Al65  1  0.503692  0.129654  0.346076  1
  Al  Al66  1  0.503692  0.643790  0.384576  1
  Al  Al67  1  0.003692  0.144010  0.384508  1
  Al  Al68  1  0.003692  0.629975  0.345914  1
  Al  Al69  1  0.503692  0.548676  0.352555  1
  Al  Al70  1  0.503692  0.062815  0.391256  1
  Al  Al71  1  0.003692  0.467262  0.358967  1
  Al  Al72  1  0.003692  0.981592  0.397778  1
  Al  Al73  1  0.003692  0.400543  0.403821  1
  Al  Al74  1  0.003692  0.886193  0.365703  1
  Al  Al75  1  0.503692  0.386131  0.365212  1
  Al  Al76  1  0.503692  0.900450  0.404238  1
  Al  Al77  1  0.003692  0.305225  0.371577  1
  Al  Al78  1  0.003692  0.819633  0.410520  1
  Al  Al79  1  0.503692  0.224586  0.377922  1
  Al  Al80  1  0.503692  0.738735  0.416820  1
  Al  Al81  1  0.503692  0.158005  0.423136  1
  Al  Al82  1  0.503692  0.672010  0.461723  1
  Al  Al83  1  0.003692  0.172174  0.461724  1
  Al  Al84  1  0.003692  0.657881  0.423154  1
  Al  Al85  1  0.503692  0.576842  0.429535  1
  Al  Al86  1  0.503692  0.091210  0.468239  1
  Al  Al87  1  0.003692  0.495888  0.435903  1
  Al  Al88  1  0.003692  0.010219  0.474657  1
  Al  Al89  1  0.003692  0.429103  0.480925  1
  Al  Al90  1  0.003692  0.914886  0.442680  1
  Al  Al91  1  0.503692  0.414831  0.442370  1
  Al  Al92  1  0.503692  0.929159  0.481152  1
  Al  Al93  1  0.003692  0.333934  0.448830  1
  Al  Al94  1  0.003692  0.848187  0.487593  1
  Al  Al95  1  0.503692  0.253036  0.455224  1
  Al  Al96  1  0.503692  0.767182  0.493959  1
  Al  Al97  1  0.503692  0.186312  0.500285  1
  Al  Al98  1  0.503692  0.700522  0.538822  1
  Al  Al99  1  0.003692  0.200476  0.538846  1
  Al  Al100  1  0.003692  0.686264  0.500281  1
  Al  Al101  1  0.503692  0.605305  0.506626  1
  Al  Al102  1  0.503692  0.119594  0.545336  1
  Al  Al103  1  0.003692  0.524306  0.513008  1
  Al  Al104  1  0.003692  0.038640  0.551751  1
  Al  Al105  1  0.003692  0.457572  0.557994  1
  Al  Al106  1  0.003692  0.943422  0.519694  1
  Al  Al107  1  0.503692  0.443331  0.519480  1
  Al  Al108  1  0.503692  0.957665  0.558248  1
  Al  Al109  1  0.003692  0.362343  0.525972  1
  Al  Al110  1  0.003692  0.876614  0.564710  1
  Al  Al111  1  0.503692  0.281388  0.532367  1
  Al  Al112  1  0.503692  0.795671  0.571051  1
  Al  Al113  1  0.503692  0.214646  0.577440  1
  Al  Al114  1  0.503692  0.728828  0.616008  1
  Al  Al115  1  0.003692  0.228708  0.616093  1
  Al  Al116  1  0.003692  0.714703  0.577377  1
  Al  Al117  1  0.503692  0.633904  0.583687  1
  Al  Al118  1  0.503692  0.148151  0.622593  1
  Al  Al119  1  0.003692  0.552922  0.590033  1
  Al  Al120  1  0.003692  0.067539  0.628925  1
  Al  Al121  1  0.003692  0.486291  0.634733  1
  Al  Al122  1  0.003692  0.971947  0.596787  1
  Al  Al123  1  0.503692  0.471903  0.596462  1
  Al  Al124  1  0.503692  0.986430  0.635242  1
  Al  Al125  1  0.003692  0.390694  0.602987  1
  Al  Al126  1  0.003692  0.904744  0.641705  1
  Al  Al127  1  0.503692  0.309675  0.609458  1
  Al  Al128  1  0.503692  0.823510  0.648137  1
  Al  Al129  1  0.503692  0.242954  0.654566  1
  Al  Al130  1  0.503692  0.756700  0.694089  1
  Al  Al131  1  0.003692  0.257821  0.692932  1
  Al  Al132  1  0.003692  0.742690  0.654739  1
  Al  Al133  1  0.503692  0.662264  0.660843  1
  Al  Al134  1  0.503692  0.176375  0.698719  1
  Al  Al135  1  0.003692  0.581093  0.667089  1
  Al  Al136  1  0.003692  0.094649  0.704842  1
  Al  Al137  1  0.003692  0.514677  0.712169  1
  Al  Al138  1  0.003692  1.000371  0.673250  1
  Al  Al139  1  0.503692  0.500873  0.673356  1
  Al  Al140  1  0.503692  0.013570  0.710308  1
  Al  Al141  1  0.003692  0.420909  0.679172  1
  Al  Al142  1  0.003692  0.933302  0.717054  1
  Al  Al143  1  0.503692  0.337766  0.686064  1
  Al  Al144  1  0.503692  0.852761  0.722735  1
