# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73432450
_cell_length_b   13.60225701
_cell_length_c   46.65654129
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.65929674
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti66 Al66'
_cell_volume   4702.44128645
_cell_formula_units_Z   66
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  0.204825  0.484280  0.312003  1
  Ti  Ti2  1  0.704825  0.484280  0.312003  1
  Ti  Ti3  1  0.627365  0.829564  0.299297  1
  Ti  Ti4  1  0.054450  0.184417  0.287061  1
  Ti  Ti5  1  0.127365  0.829564  0.299297  1
  Ti  Ti6  1  0.554450  0.184417  0.287061  1
  Ti  Ti7  1  0.932411  0.439187  0.352239  1
  Ti  Ti8  1  0.432411  0.439187  0.352239  1
  Ti  Ti9  1  0.356547  0.787620  0.338747  1
  Ti  Ti10  1  0.780582  0.135847  0.324657  1
  Ti  Ti11  1  0.856547  0.787620  0.338747  1
  Ti  Ti12  1  0.280582  0.135847  0.324657  1
  Ti  Ti13  1  0.660243  0.394581  0.392472  1
  Ti  Ti14  1  0.160243  0.394581  0.392472  1
  Ti  Ti15  1  0.084447  0.743098  0.378866  1
  Ti  Ti16  1  0.508035  0.090382  0.364838  1
  Ti  Ti17  1  0.584447  0.743098  0.378866  1
  Ti  Ti18  1  0.008035  0.090382  0.364838  1
  Ti  Ti19  1  0.387741  0.349231  0.432329  1
  Ti  Ti20  1  0.887741  0.349231  0.432329  1
  Ti  Ti21  1  0.812110  0.698078  0.419087  1
  Ti  Ti22  1  0.235978  0.045922  0.405414  1
  Ti  Ti23  1  0.312110  0.698078  0.419087  1
  Ti  Ti24  1  0.735978  0.045922  0.405414  1
  Ti  Ti25  1  0.115440  0.304278  0.472424  1
  Ti  Ti26  1  0.615440  0.304278  0.472424  1
  Ti  Ti27  1  0.539757  0.653028  0.459226  1
  Ti  Ti28  1  0.963778  0.001180  0.445732  1
  Ti  Ti29  1  0.039757  0.653028  0.459226  1
  Ti  Ti30  1  0.463778  0.001180  0.445732  1
  Ti  Ti31  1  0.843197  0.259448  0.512647  1
  Ti  Ti32  1  0.343197  0.259448  0.512647  1
  Ti  Ti33  1  0.267368  0.607904  0.499320  1
  Ti  Ti34  1  0.691539  0.956359  0.485992  1
  Ti  Ti35  1  0.767368  0.607904  0.499320  1
  Ti  Ti36  1  0.191539  0.956359  0.485992  1
  Ti  Ti37  1  0.570957  0.214627  0.552907  1
  Ti  Ti38  1  0.070957  0.214627  0.552907  1
  Ti  Ti39  1  0.994979  0.562779  0.539414  1
  Ti  Ti40  1  0.419296  0.911529  0.526216  1
  Ti  Ti41  1  0.494979  0.562779  0.539414  1
  Ti  Ti42  1  0.919296  0.911529  0.526216  1
  Ti  Ti43  1  0.298758  0.169885  0.593226  1
  Ti  Ti44  1  0.798758  0.169885  0.593226  1
  Ti  Ti45  1  0.722626  0.517729  0.579552  1
  Ti  Ti46  1  0.146994  0.866576  0.566310  1
  Ti  Ti47  1  0.222626  0.517729  0.579552  1
  Ti  Ti48  1  0.646994  0.866576  0.566310  1
  Ti  Ti49  1  0.026701  0.125425  0.633801  1
  Ti  Ti50  1  0.526701  0.125425  0.633801  1
  Ti  Ti51  1  0.450288  0.472709  0.619773  1
  Ti  Ti52  1  0.874492  0.821226  0.606167  1
  Ti  Ti53  1  0.950288  0.472709  0.619773  1
  Ti  Ti54  1  0.374492  0.821226  0.606167  1
  Ti  Ti55  1  0.754154  0.079960  0.673983  1
  Ti  Ti56  1  0.254154  0.079960  0.673983  1
  Ti  Ti57  1  0.178188  0.428187  0.659892  1
  Ti  Ti58  1  0.602325  0.776620  0.646400  1
  Ti  Ti59  1  0.678188  0.428187  0.659892  1
  Ti  Ti60  1  0.102325  0.776620  0.646400  1
  Ti  Ti61  1  0.480286  0.031390  0.711578  1
  Ti  Ti62  1  0.980286  0.031390  0.711578  1
  Ti  Ti63  1  0.907370  0.386243  0.699342  1
  Ti  Ti64  1  0.329911  0.731528  0.686636  1
  Ti  Ti65  1  0.407370  0.386243  0.699342  1
  Ti  Ti66  1  0.829911  0.731528  0.686636  1
  Al  Al67  1  0.380154  0.335248  0.298882  1
  Al  Al68  1  0.880154  0.335248  0.298882  1
  Al  Al69  1  0.802865  0.681130  0.287871  1
  Al  Al70  1  0.954822  0.984299  0.310746  1
  Al  Al71  1  0.302865  0.681130  0.287871  1
  Al  Al72  1  0.454822  0.984299  0.310746  1
  Al  Al73  1  0.106920  0.288418  0.339477  1
  Al  Al74  1  0.606920  0.288418  0.339477  1
  Al  Al75  1  0.530048  0.634830  0.326060  1
  Al  Al76  1  0.682554  0.939530  0.351824  1
  Al  Al77  1  0.030048  0.634830  0.326060  1
  Al  Al78  1  0.182554  0.939530  0.351824  1
  Al  Al79  1  0.833954  0.242131  0.378714  1
  Al  Al80  1  0.333954  0.242131  0.378714  1
  Al  Al81  1  0.258334  0.590989  0.365681  1
  Al  Al82  1  0.410252  0.894590  0.392159  1
  Al  Al83  1  0.758334  0.590989  0.365681  1
  Al  Al84  1  0.910252  0.894590  0.392159  1
  Al  Al85  1  0.561758  0.197374  0.418749  1
  Al  Al86  1  0.061758  0.197374  0.418749  1
  Al  Al87  1  0.986187  0.546353  0.405716  1
  Al  Al88  1  0.137958  0.849657  0.432422  1
  Al  Al89  1  0.486187  0.546353  0.405716  1
  Al  Al90  1  0.637958  0.849657  0.432422  1
  Al  Al91  1  0.289586  0.152681  0.459047  1
  Al  Al92  1  0.789586  0.152681  0.459047  1
  Al  Al93  1  0.713802  0.501239  0.445842  1
  Al  Al94  1  0.865668  0.804732  0.472634  1
  Al  Al95  1  0.213802  0.501239  0.445842  1
  Al  Al96  1  0.365668  0.804732  0.472634  1
  Al  Al97  1  0.017368  0.107904  0.499320  1
  Al  Al98  1  0.517368  0.107904  0.499320  1
  Al  Al99  1  0.441396  0.456078  0.485878  1
  Al  Al100  1  0.593340  0.759729  0.512762  1
  Al  Al101  1  0.941396  0.456078  0.485878  1
  Al  Al102  1  0.093340  0.759729  0.512762  1
  Al  Al103  1  0.745150  0.063126  0.539592  1
  Al  Al104  1  0.245150  0.063126  0.539592  1
  Al  Al105  1  0.169068  0.411075  0.526006  1
  Al  Al106  1  0.320934  0.714568  0.552797  1
  Al  Al107  1  0.669068  0.411075  0.526006  1
  Al  Al108  1  0.820934  0.714568  0.552797  1
  Al  Al109  1  0.472978  0.018433  0.579890  1
  Al  Al110  1  0.972978  0.018433  0.579890  1
  Al  Al111  1  0.896778  0.366150  0.566218  1
  Al  Al112  1  0.048549  0.669454  0.592923  1
  Al  Al113  1  0.396778  0.366150  0.566218  1
  Al  Al114  1  0.548549  0.669454  0.592923  1
  Al  Al115  1  0.200782  0.973676  0.619926  1
  Al  Al116  1  0.700782  0.973676  0.619926  1
  Al  Al117  1  0.624484  0.321217  0.606480  1
  Al  Al118  1  0.776402  0.624818  0.632958  1
  Al  Al119  1  0.124484  0.321217  0.606480  1
  Al  Al120  1  0.276402  0.624818  0.632958  1
  Al  Al121  1  0.927816  0.927390  0.659162  1
  Al  Al122  1  0.427816  0.927390  0.659162  1
  Al  Al123  1  0.352182  0.276277  0.646815  1
  Al  Al124  1  0.504688  0.580977  0.672579  1
  Al  Al125  1  0.852182  0.276277  0.646815  1
  Al  Al126  1  1.004688  0.580977  0.672579  1
  Al  Al127  1  0.654582  0.880559  0.699757  1
  Al  Al128  1  0.154582  0.880559  0.699757  1
  Al  Al129  1  0.079914  0.231508  0.687894  1
  Al  Al130  1  0.231871  0.534677  0.710768  1
  Al  Al131  1  0.579914  0.231508  0.687894  1
  Al  Al132  1  0.731871  0.534677  0.710768  1
