# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.75350667
_cell_length_b   8.82060217
_cell_length_c   46.75066621
_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   4846.78211668
_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  0.671136  0.151391  0.334371  1
  Ti  Ti2  1  0.672893  0.547276  0.295808  1
  Ti  Ti3  1  0.836552  0.348281  0.314843  1
  Ti  Ti4  1  0.833642  0.739571  0.278399  1
  Ti  Ti5  1  0.171853  0.348281  0.314843  1
  Ti  Ti6  1  0.174762  0.739571  0.278399  1
  Ti  Ti7  1  0.337269  0.151391  0.334371  1
  Ti  Ti8  1  0.335511  0.547276  0.295808  1
  Ti  Ti9  1  0.671525  0.358633  0.411578  1
  Ti  Ti10  1  0.671410  0.754909  0.372899  1
  Ti  Ti11  1  0.837426  0.556216  0.392530  1
  Ti  Ti12  1  0.836614  0.952586  0.353095  1
  Ti  Ti13  1  0.170979  0.556216  0.392530  1
  Ti  Ti14  1  0.171791  0.952586  0.353095  1
  Ti  Ti15  1  0.336880  0.358633  0.411578  1
  Ti  Ti16  1  0.336995  0.754909  0.372899  1
  Ti  Ti17  1  0.671313  0.567141  0.488579  1
  Ti  Ti18  1  0.671495  0.962968  0.450022  1
  Ti  Ti19  1  0.836961  0.765145  0.469280  1
  Ti  Ti20  1  0.837158  0.160697  0.430753  1
  Ti  Ti21  1  0.171443  0.765145  0.469280  1
  Ti  Ti22  1  0.171247  0.160697  0.430753  1
  Ti  Ti23  1  0.337092  0.567141  0.488579  1
  Ti  Ti24  1  0.336910  0.962968  0.450022  1
  Ti  Ti25  1  0.671247  0.775489  0.565798  1
  Ti  Ti26  1  0.671443  0.171041  0.527271  1
  Ti  Ti27  1  0.836910  0.973218  0.546528  1
  Ti  Ti28  1  0.837092  0.369045  0.507971  1
  Ti  Ti29  1  0.171495  0.973218  0.546528  1
  Ti  Ti30  1  0.171313  0.369045  0.507971  1
  Ti  Ti31  1  0.337158  0.775489  0.565798  1
  Ti  Ti32  1  0.336961  0.171041  0.527271  1
  Ti  Ti33  1  0.671791  0.983599  0.643456  1
  Ti  Ti34  1  0.670979  0.379969  0.604021  1
  Ti  Ti35  1  0.836995  0.181276  0.623652  1
  Ti  Ti36  1  0.836880  0.577553  0.584973  1
  Ti  Ti37  1  0.171410  0.181276  0.623652  1
  Ti  Ti38  1  0.171525  0.577553  0.584973  1
  Ti  Ti39  1  0.336614  0.983599  0.643456  1
  Ti  Ti40  1  0.337426  0.379969  0.604021  1
  Ti  Ti41  1  0.674762  0.196614  0.718152  1
  Ti  Ti42  1  0.671853  0.587904  0.681708  1
  Ti  Ti43  1  0.835511  0.388909  0.700743  1
  Ti  Ti44  1  0.837269  0.784795  0.662179  1
  Ti  Ti45  1  0.172893  0.388909  0.700743  1
  Ti  Ti46  1  0.171136  0.784795  0.662179  1
  Ti  Ti47  1  0.333642  0.196614  0.718152  1
  Ti  Ti48  1  0.336552  0.587904  0.681708  1
  Al  Al49  1  0.004202  0.150413  0.334605  1
  Al  Al50  1  0.004202  0.543187  0.295110  1
  Al  Al51  1  0.004202  0.244524  0.279489  1
  Al  Al52  1  0.004202  0.850827  0.314682  1
  Al  Al53  1  0.834981  0.045676  0.295700  1
  Al  Al54  1  0.838773  0.648467  0.335183  1
  Al  Al55  1  0.669388  0.249193  0.278897  1
  Al  Al56  1  0.668302  0.850191  0.315463  1
  Al  Al57  1  0.504202  0.351158  0.315252  1
  Al  Al58  1  0.504202  0.744714  0.279558  1
  Al  Al59  1  0.504202  0.049579  0.296587  1
  Al  Al60  1  0.504202  0.648522  0.334849  1
  Al  Al61  1  0.339017  0.249193  0.278897  1
  Al  Al62  1  0.340103  0.850191  0.315463  1
  Al  Al63  1  0.173424  0.045676  0.295700  1
  Al  Al64  1  0.169632  0.648467  0.335183  1
  Al  Al65  1  0.004202  0.358103  0.411558  1
  Al  Al66  1  0.004202  0.755183  0.372839  1
  Al  Al67  1  0.004202  0.451300  0.353703  1
  Al  Al68  1  0.004202  0.056227  0.391978  1
  Al  Al69  1  0.837711  0.254500  0.372828  1
  Al  Al70  1  0.837813  0.859153  0.411301  1
  Al  Al71  1  0.671186  0.452677  0.353814  1
  Al  Al72  1  0.671142  0.056815  0.392139  1
  Al  Al73  1  0.504202  0.556871  0.392363  1
  Al  Al74  1  0.504202  0.953572  0.353877  1
  Al  Al75  1  0.504202  0.255265  0.372945  1
  Al  Al76  1  0.504202  0.859075  0.411477  1
  Al  Al77  1  0.337218  0.452677  0.353814  1
  Al  Al78  1  0.337263  0.056815  0.392139  1
  Al  Al79  1  0.170694  0.254500  0.372828  1
  Al  Al80  1  0.170592  0.859153  0.411301  1
  Al  Al81  1  0.004202  0.567221  0.488655  1
  Al  Al82  1  0.004202  0.962868  0.450015  1
  Al  Al83  1  0.004202  0.661202  0.430856  1
  Al  Al84  1  0.004202  0.264683  0.469401  1
  Al  Al85  1  0.837871  0.462597  0.450198  1
  Al  Al86  1  0.837725  0.067011  0.488648  1
  Al  Al87  1  0.670596  0.660980  0.430762  1
  Al  Al88  1  0.670775  0.264788  0.469399  1
  Al  Al89  1  0.504202  0.765181  0.469313  1
  Al  Al90  1  0.504202  0.160723  0.430754  1
  Al  Al91  1  0.504202  0.462686  0.450086  1
  Al  Al92  1  0.504202  0.067016  0.488638  1
  Al  Al93  1  0.337809  0.660980  0.430762  1
  Al  Al94  1  0.337629  0.264788  0.469399  1
  Al  Al95  1  0.170534  0.462597  0.450198  1
  Al  Al96  1  0.170680  0.067011  0.488648  1
  Al  Al97  1  0.004202  0.775463  0.565796  1
  Al  Al98  1  0.004202  0.171004  0.527237  1
  Al  Al99  1  0.004202  0.869169  0.507913  1
  Al  Al100  1  0.004202  0.473499  0.546465  1
  Al  Al101  1  0.837629  0.671398  0.527152  1
  Al  Al102  1  0.837809  0.275205  0.565788  1
  Al  Al103  1  0.670680  0.869175  0.507903  1
  Al  Al104  1  0.670534  0.473588  0.546353  1
  Al  Al105  1  0.504202  0.973317  0.546535  1
  Al  Al106  1  0.504202  0.368965  0.507896  1
  Al  Al107  1  0.504202  0.671502  0.527149  1
  Al  Al108  1  0.504202  0.274983  0.565695  1
  Al  Al109  1  0.337725  0.869175  0.507903  1
  Al  Al110  1  0.337871  0.473588  0.546353  1
  Al  Al111  1  0.170775  0.671398  0.527152  1
  Al  Al112  1  0.170596  0.275205  0.565788  1
  Al  Al113  1  0.004202  0.982613  0.642674  1
  Al  Al114  1  0.004202  0.379315  0.604188  1
  Al  Al115  1  0.004202  0.077111  0.585074  1
  Al  Al116  1  0.004202  0.680921  0.623605  1
  Al  Al117  1  0.837263  0.879371  0.604412  1
  Al  Al118  1  0.837218  0.483508  0.642737  1
  Al  Al119  1  0.670592  0.077032  0.585250  1
  Al  Al120  1  0.670694  0.681686  0.623722  1
  Al  Al121  1  0.504202  0.181002  0.623712  1
  Al  Al122  1  0.504202  0.578082  0.584993  1
  Al  Al123  1  0.504202  0.879958  0.604573  1
  Al  Al124  1  0.504202  0.484886  0.642848  1
  Al  Al125  1  0.337813  0.077032  0.585250  1
  Al  Al126  1  0.337711  0.681686  0.623722  1
  Al  Al127  1  0.171142  0.879371  0.604412  1
  Al  Al128  1  0.171186  0.483508  0.642737  1
  Al  Al129  1  0.004202  0.191471  0.716993  1
  Al  Al130  1  0.004202  0.585027  0.681299  1
  Al  Al131  1  0.004202  0.287664  0.661702  1
  Al  Al132  1  0.004202  0.886606  0.699964  1
  Al  Al133  1  0.840103  0.085995  0.681088  1
  Al  Al134  1  0.839017  0.686993  0.717653  1
  Al  Al135  1  0.669632  0.287718  0.661367  1
  Al  Al136  1  0.673424  0.890510  0.700850  1
  Al  Al137  1  0.504202  0.392999  0.701441  1
  Al  Al138  1  0.504202  0.785773  0.661946  1
  Al  Al139  1  0.504202  0.085358  0.681869  1
  Al  Al140  1  0.504202  0.691662  0.717061  1
  Al  Al141  1  0.338773  0.287718  0.661367  1
  Al  Al142  1  0.334981  0.890510  0.700850  1
  Al  Al143  1  0.168302  0.085995  0.681088  1
  Al  Al144  1  0.169388  0.686993  0.717653  1
