# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.42681326
_cell_length_b   5.61008511
_cell_length_c   49.39167776
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   77.22502497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti32 Al64'
_cell_volume   3358.12757187
_cell_formula_units_Z   32
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  0.396936  0.595162  0.288235  1
  Ti  Ti2  1  0.524927  0.294470  0.323124  1
  Ti  Ti3  1  0.896936  0.595162  0.288235  1
  Ti  Ti4  1  0.024927  0.294470  0.323124  1
  Ti  Ti5  1  0.339721  0.140270  0.340841  1
  Ti  Ti6  1  0.470735  0.830855  0.378548  1
  Ti  Ti7  1  0.839721  0.140270  0.340841  1
  Ti  Ti8  1  0.970735  0.830855  0.378548  1
  Ti  Ti9  1  0.286594  0.676262  0.397594  1
  Ti  Ti10  1  0.416743  0.367052  0.434396  1
  Ti  Ti11  1  0.786594  0.676262  0.397594  1
  Ti  Ti12  1  0.916743  0.367052  0.434396  1
  Ti  Ti13  1  0.233153  0.212247  0.452822  1
  Ti  Ti14  1  0.363313  0.903099  0.489981  1
  Ti  Ti15  1  0.733153  0.212247  0.452822  1
  Ti  Ti16  1  0.863313  0.903099  0.489981  1
  Ti  Ti17  1  0.179275  0.748550  0.508674  1
  Ti  Ti18  1  0.309436  0.439401  0.545833  1
  Ti  Ti19  1  0.679275  0.748550  0.508674  1
  Ti  Ti20  1  0.809436  0.439401  0.545833  1
  Ti  Ti21  1  0.125845  0.284597  0.564260  1
  Ti  Ti22  1  0.255995  0.975386  0.601061  1
  Ti  Ti23  1  0.625845  0.284597  0.564260  1
  Ti  Ti24  1  0.755995  0.975386  0.601061  1
  Ti  Ti25  1  0.071854  0.820793  0.620108  1
  Ti  Ti26  1  0.202868  0.511378  0.657814  1
  Ti  Ti27  1  0.571854  0.820793  0.620108  1
  Ti  Ti28  1  0.702868  0.511378  0.657814  1
  Ti  Ti29  1  0.017662  0.357179  0.675531  1
  Ti  Ti30  1  0.145653  0.056486  0.710420  1
  Ti  Ti31  1  0.517662  0.357179  0.675531  1
  Ti  Ti32  1  0.645653  0.056486  0.710420  1
  Al  Al33  1  0.707483  0.448519  0.303911  1
  Al  Al34  1  0.709687  0.950560  0.304226  1
  Al  Al35  1  0.527519  0.794359  0.323505  1
  Al  Al36  1  0.397853  0.096954  0.287241  1
  Al  Al37  1  0.207483  0.448519  0.303911  1
  Al  Al38  1  0.209687  0.950560  0.304226  1
  Al  Al39  1  0.027519  0.794359  0.323505  1
  Al  Al40  1  0.897853  0.096954  0.287241  1
  Al  Al41  1  0.656279  0.985685  0.360284  1
  Al  Al42  1  0.656014  0.484578  0.360248  1
  Al  Al43  1  0.470517  0.330189  0.378595  1
  Al  Al44  1  0.338288  0.640524  0.342260  1
  Al  Al45  1  0.156279  0.985685  0.360284  1
  Al  Al46  1  0.156014  0.484578  0.360248  1
  Al  Al47  1  0.970517  0.330189  0.378595  1
  Al  Al48  1  0.838288  0.640524  0.342260  1
  Al  Al49  1  0.601468  0.521368  0.415759  1
  Al  Al50  1  0.601585  0.022044  0.415775  1
  Al  Al51  1  0.417876  0.866689  0.434362  1
  Al  Al52  1  0.286531  0.176342  0.397028  1
  Al  Al53  1  0.101468  0.521368  0.415759  1
  Al  Al54  1  0.101585  0.022044  0.415775  1
  Al  Al55  1  0.917876  0.866689  0.434362  1
  Al  Al56  1  0.786531  0.176342  0.397028  1
  Al  Al57  1  0.548251  0.057925  0.471502  1
  Al  Al58  1  0.548205  0.557486  0.471495  1
  Al  Al59  1  0.363696  0.402792  0.490097  1
  Al  Al60  1  0.232159  0.712767  0.453026  1
  Al  Al61  1  0.048251  0.057925  0.471502  1
  Al  Al62  1  0.048205  0.557486  0.471495  1
  Al  Al63  1  0.863696  0.402792  0.490097  1
  Al  Al64  1  0.732159  0.712767  0.453026  1
  Al  Al65  1  0.494337  0.593724  0.527154  1
  Al  Al66  1  0.494383  0.094163  0.527160  1
  Al  Al67  1  0.310430  0.938882  0.545629  1
  Al  Al68  1  0.178892  0.248856  0.508558  1
  Al  Al69  1  0.994337  0.593724  0.527154  1
  Al  Al70  1  0.994383  0.094163  0.527160  1
  Al  Al71  1  0.810430  0.938882  0.545629  1
  Al  Al72  1  0.678892  0.248856  0.508558  1
  Al  Al73  1  0.441121  0.130281  0.582897  1
  Al  Al74  1  0.441004  0.629604  0.582880  1
  Al  Al75  1  0.256057  0.475307  0.601628  1
  Al  Al76  1  0.124713  0.784959  0.564294  1
  Al  Al77  1  0.941121  0.130281  0.582897  1
  Al  Al78  1  0.941004  0.629604  0.582880  1
  Al  Al79  1  0.756057  0.475307  0.601628  1
  Al  Al80  1  0.624713  0.784959  0.564294  1
  Al  Al81  1  0.386310  0.665964  0.638372  1
  Al  Al82  1  0.386574  0.167070  0.638408  1
  Al  Al83  1  0.204301  0.011124  0.656395  1
  Al  Al84  1  0.072072  0.321459  0.620061  1
  Al  Al85  1  0.886310  0.665964  0.638372  1
  Al  Al86  1  0.886574  0.167070  0.638408  1
  Al  Al87  1  0.704301  0.011124  0.656395  1
  Al  Al88  1  0.572072  0.321459  0.620061  1
  Al  Al89  1  0.335105  0.203129  0.694745  1
  Al  Al90  1  0.332902  0.701088  0.694430  1
  Al  Al91  1  0.144736  0.554695  0.711415  1
  Al  Al92  1  0.015070  0.857289  0.675151  1
  Al  Al93  1  0.835105  0.203129  0.694745  1
  Al  Al94  1  0.832902  0.701088  0.694430  1
  Al  Al95  1  0.644736  0.554695  0.711415  1
  Al  Al96  1  0.515070  0.857289  0.675151  1
