# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.75174898
_cell_length_b   8.93204100
_cell_length_c   49.74505683
_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   5221.59454107
_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  0.672337  0.106914  0.328074  1
  Ti  Ti2  1  0.673176  0.706088  0.294441  1
  Ti  Ti3  1  0.835379  0.206088  0.294441  1
  Ti  Ti4  1  0.836218  0.606914  0.328074  1
  Ti  Ti5  1  0.173176  0.206088  0.294441  1
  Ti  Ti6  1  0.172337  0.606914  0.328074  1
  Ti  Ti7  1  0.336218  0.106914  0.328074  1
  Ti  Ti8  1  0.335379  0.706088  0.294441  1
  Ti  Ti9  1  0.671228  0.913574  0.400196  1
  Ti  Ti10  1  0.671365  0.510151  0.364011  1
  Ti  Ti11  1  0.837190  0.010151  0.364011  1
  Ti  Ti12  1  0.837327  0.413574  0.400196  1
  Ti  Ti13  1  0.171365  0.010151  0.364011  1
  Ti  Ti14  1  0.171228  0.413574  0.400196  1
  Ti  Ti15  1  0.337327  0.913574  0.400196  1
  Ti  Ti16  1  0.337190  0.510151  0.364011  1
  Ti  Ti17  1  0.671389  0.717990  0.471614  1
  Ti  Ti18  1  0.671426  0.315574  0.435777  1
  Ti  Ti19  1  0.837129  0.815574  0.435777  1
  Ti  Ti20  1  0.837166  0.217990  0.471614  1
  Ti  Ti21  1  0.171426  0.815574  0.435777  1
  Ti  Ti22  1  0.171389  0.217990  0.471614  1
  Ti  Ti23  1  0.337166  0.717990  0.471614  1
  Ti  Ti24  1  0.337129  0.315574  0.435777  1
  Ti  Ti25  1  0.671345  0.522911  0.543246  1
  Ti  Ti26  1  0.671377  0.120540  0.507462  1
  Ti  Ti27  1  0.837179  0.620540  0.507462  1
  Ti  Ti28  1  0.837210  0.022911  0.543246  1
  Ti  Ti29  1  0.171377  0.620540  0.507462  1
  Ti  Ti30  1  0.171345  0.022911  0.543246  1
  Ti  Ti31  1  0.337210  0.522911  0.543246  1
  Ti  Ti32  1  0.337179  0.120540  0.507462  1
  Ti  Ti33  1  0.671540  0.327941  0.614923  1
  Ti  Ti34  1  0.671362  0.925331  0.579031  1
  Ti  Ti35  1  0.837193  0.425331  0.579031  1
  Ti  Ti36  1  0.837015  0.827941  0.614923  1
  Ti  Ti37  1  0.171362  0.425331  0.579031  1
  Ti  Ti38  1  0.171540  0.827941  0.614923  1
  Ti  Ti39  1  0.337015  0.327941  0.614923  1
  Ti  Ti40  1  0.337193  0.925331  0.579031  1
  Ti  Ti41  1  0.671436  0.132343  0.686244  1
  Ti  Ti42  1  0.671169  0.730489  0.650638  1
  Ti  Ti43  1  0.837386  0.230489  0.650638  1
  Ti  Ti44  1  0.837119  0.632343  0.686244  1
  Ti  Ti45  1  0.171169  0.230489  0.650638  1
  Ti  Ti46  1  0.171436  0.632343  0.686244  1
  Ti  Ti47  1  0.337119  0.132343  0.686244  1
  Ti  Ti48  1  0.337386  0.730489  0.650638  1
  Al  Al49  1  0.004278  0.106995  0.328697  1
  Al  Al50  1  0.004278  0.704767  0.294751  1
  Al  Al51  1  0.004278  0.409690  0.309551  1
  Al  Al52  1  0.004278  0.808012  0.346551  1
  Al  Al53  1  0.838777  0.310328  0.346941  1
  Al  Al54  1  0.839511  0.907252  0.310333  1
  Al  Al55  1  0.669045  0.407252  0.310333  1
  Al  Al56  1  0.669778  0.810328  0.346941  1
  Al  Al57  1  0.504278  0.204767  0.294751  1
  Al  Al58  1  0.504278  0.606995  0.328697  1
  Al  Al59  1  0.504278  0.308012  0.346551  1
  Al  Al60  1  0.504278  0.909690  0.309551  1
  Al  Al61  1  0.339511  0.407252  0.310333  1
  Al  Al62  1  0.338777  0.810328  0.346941  1
  Al  Al63  1  0.169778  0.310328  0.346941  1
  Al  Al64  1  0.169045  0.907252  0.310333  1
  Al  Al65  1  0.004278  0.913084  0.399954  1
  Al  Al66  1  0.004278  0.510876  0.364077  1
  Al  Al67  1  0.004278  0.211552  0.382214  1
  Al  Al68  1  0.004278  0.614794  0.417889  1
  Al  Al69  1  0.838317  0.114346  0.417851  1
  Al  Al70  1  0.837832  0.711627  0.381976  1
  Al  Al71  1  0.670723  0.211627  0.381976  1
  Al  Al72  1  0.670238  0.614346  0.417851  1
  Al  Al73  1  0.504278  0.010876  0.364077  1
  Al  Al74  1  0.504278  0.413084  0.399954  1
  Al  Al75  1  0.504278  0.114794  0.417889  1
  Al  Al76  1  0.504278  0.711552  0.382214  1
  Al  Al77  1  0.337832  0.211627  0.381976  1
  Al  Al78  1  0.338317  0.614346  0.417851  1
  Al  Al79  1  0.170238  0.114346  0.417851  1
  Al  Al80  1  0.170723  0.711627  0.381976  1
  Al  Al81  1  0.004278  0.718126  0.471624  1
  Al  Al82  1  0.004278  0.315616  0.435893  1
  Al  Al83  1  0.004278  0.016738  0.453702  1
  Al  Al84  1  0.004278  0.419252  0.489552  1
  Al  Al85  1  0.838191  0.919243  0.489521  1
  Al  Al86  1  0.838203  0.516936  0.453791  1
  Al  Al87  1  0.670353  0.016936  0.453791  1
  Al  Al88  1  0.670364  0.419243  0.489521  1
  Al  Al89  1  0.504278  0.815616  0.435893  1
  Al  Al90  1  0.504278  0.218126  0.471624  1
  Al  Al91  1  0.504278  0.919252  0.489552  1
  Al  Al92  1  0.504278  0.516738  0.453702  1
  Al  Al93  1  0.338203  0.016936  0.453791  1
  Al  Al94  1  0.338191  0.419243  0.489521  1
  Al  Al95  1  0.170364  0.919243  0.489521  1
  Al  Al96  1  0.170353  0.516936  0.453791  1
  Al  Al97  1  0.004278  0.522894  0.543235  1
  Al  Al98  1  0.004278  0.120451  0.507426  1
  Al  Al99  1  0.004278  0.821717  0.525354  1
  Al  Al100  1  0.004278  0.224123  0.561154  1
  Al  Al101  1  0.838158  0.724186  0.561173  1
  Al  Al102  1  0.838205  0.321696  0.525330  1
  Al  Al103  1  0.670350  0.821696  0.525330  1
  Al  Al104  1  0.670397  0.224186  0.561173  1
  Al  Al105  1  0.504278  0.620451  0.507426  1
  Al  Al106  1  0.504278  0.022894  0.543235  1
  Al  Al107  1  0.504278  0.724123  0.561154  1
  Al  Al108  1  0.504278  0.321717  0.525354  1
  Al  Al109  1  0.338205  0.821696  0.525330  1
  Al  Al110  1  0.338158  0.224186  0.561173  1
  Al  Al111  1  0.170397  0.724186  0.561173  1
  Al  Al112  1  0.170350  0.321696  0.525330  1
  Al  Al113  1  0.004278  0.328115  0.614919  1
  Al  Al114  1  0.004278  0.925411  0.579099  1
  Al  Al115  1  0.004278  0.626770  0.596854  1
  Al  Al116  1  0.004278  0.028925  0.632865  1
  Al  Al117  1  0.838056  0.528964  0.632680  1
  Al  Al118  1  0.838281  0.126591  0.596959  1
  Al  Al119  1  0.670274  0.626591  0.596959  1
  Al  Al120  1  0.670499  0.028964  0.632680  1
  Al  Al121  1  0.504278  0.425411  0.579099  1
  Al  Al122  1  0.504278  0.828115  0.614919  1
  Al  Al123  1  0.504278  0.528925  0.632865  1
  Al  Al124  1  0.504278  0.126770  0.596854  1
  Al  Al125  1  0.338281  0.626591  0.596959  1
  Al  Al126  1  0.338056  0.028964  0.632680  1
  Al  Al127  1  0.170499  0.528964  0.632680  1
  Al  Al128  1  0.170274  0.126591  0.596959  1
  Al  Al129  1  0.004278  0.132760  0.686140  1
  Al  Al130  1  0.004278  0.727916  0.650161  1
  Al  Al131  1  0.004278  0.431299  0.668773  1
  Al  Al132  1  0.004278  0.829233  0.701593  1
  Al  Al133  1  0.835738  0.334990  0.701986  1
  Al  Al134  1  0.838803  0.932372  0.668382  1
  Al  Al135  1  0.669753  0.432372  0.668382  1
  Al  Al136  1  0.672818  0.834990  0.701986  1
  Al  Al137  1  0.504278  0.227916  0.650161  1
  Al  Al138  1  0.504278  0.632760  0.686140  1
  Al  Al139  1  0.504278  0.329233  0.701593  1
  Al  Al140  1  0.504278  0.931299  0.668773  1
  Al  Al141  1  0.338803  0.432372  0.668382  1
  Al  Al142  1  0.335738  0.834990  0.701986  1
  Al  Al143  1  0.172818  0.334990  0.701986  1
  Al  Al144  1  0.169753  0.932372  0.668382  1
