# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00037341
_cell_length_b   16.68522955
_cell_length_c   47.52551917
_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   'Ti32 Al64'
_cell_volume   3172.19289011
_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  0.002794  0.489929  0.297759  1
  Ti  Ti2  1  0.002794  0.323987  0.298394  1
  Ti  Ti3  1  0.002794  0.989929  0.297759  1
  Ti  Ti4  1  0.002794  0.823987  0.298394  1
  Ti  Ti5  1  0.002794  0.323069  0.356898  1
  Ti  Ti6  1  1.002794  0.156394  0.356152  1
  Ti  Ti7  1  0.002794  0.823069  0.356898  1
  Ti  Ti8  1  0.002794  0.656394  0.356152  1
  Ti  Ti9  1  1.002794  0.156133  0.415554  1
  Ti  Ti10  1  1.002794  0.990407  0.415654  1
  Ti  Ti11  1  1.002794  0.656133  0.415554  1
  Ti  Ti12  1  1.002794  0.490407  0.415654  1
  Ti  Ti13  1  1.002794  0.989796  0.474729  1
  Ti  Ti14  1  1.002794  0.823682  0.474677  1
  Ti  Ti15  1  1.002794  0.489796  0.474729  1
  Ti  Ti16  1  1.002794  0.323682  0.474677  1
  Ti  Ti17  1  1.002794  0.823240  0.533726  1
  Ti  Ti18  1  1.002794  0.657109  0.533598  1
  Ti  Ti19  1  1.002794  0.323240  0.533726  1
  Ti  Ti20  1  0.002794  0.157109  0.533598  1
  Ti  Ti21  1  1.002794  0.656560  0.592620  1
  Ti  Ti22  1  1.002794  0.490684  0.592758  1
  Ti  Ti23  1  0.002794  0.156560  0.592620  1
  Ti  Ti24  1  0.002794  0.990684  0.592758  1
  Ti  Ti25  1  1.002794  0.490088  0.651996  1
  Ti  Ti26  1  1.002794  0.324307  0.651696  1
  Ti  Ti27  1  0.002794  0.990088  0.651996  1
  Ti  Ti28  1  0.002794  0.824307  0.651696  1
  Ti  Ti29  1  1.002794  0.322939  0.710010  1
  Ti  Ti30  1  0.002794  0.155802  0.710204  1
  Ti  Ti31  1  0.002794  0.822939  0.710010  1
  Ti  Ti32  1  0.002794  0.655802  0.710204  1
  Al  Al33  1  0.002794  0.156704  0.297367  1
  Al  Al34  1  0.502794  0.242898  0.271283  1
  Al  Al35  1  0.502794  0.406422  0.270926  1
  Al  Al36  1  0.502794  0.407783  0.328026  1
  Al  Al37  1  0.002794  0.656704  0.297367  1
  Al  Al38  1  0.502794  0.742898  0.271283  1
  Al  Al39  1  0.502794  0.906422  0.270926  1
  Al  Al40  1  0.502794  0.907783  0.328026  1
  Al  Al41  1  1.002794  0.990025  0.356725  1
  Al  Al42  1  0.502794  0.074469  0.326136  1
  Al  Al43  1  0.502794  0.240151  0.327623  1
  Al  Al44  1  0.502794  0.239401  0.386175  1
  Al  Al45  1  0.002794  0.490025  0.356725  1
  Al  Al46  1  0.502794  0.574469  0.326136  1
  Al  Al47  1  0.502794  0.740151  0.327623  1
  Al  Al48  1  0.502794  0.739401  0.386175  1
  Al  Al49  1  1.002794  0.823215  0.415773  1
  Al  Al50  1  0.502794  0.906469  0.386405  1
  Al  Al51  1  0.502794  0.073161  0.385776  1
  Al  Al52  1  0.502794  0.073399  0.445222  1
  Al  Al53  1  1.002794  0.323215  0.415773  1
  Al  Al54  1  0.502794  0.406469  0.386405  1
  Al  Al55  1  0.502794  0.573161  0.385776  1
  Al  Al56  1  0.502794  0.573399  0.445222  1
  Al  Al57  1  1.002794  0.656732  0.474588  1
  Al  Al58  1  0.502794  0.739936  0.445119  1
  Al  Al59  1  0.502794  0.906726  0.445132  1
  Al  Al60  1  0.502794  0.906823  0.504306  1
  Al  Al61  1  1.002794  0.156732  0.474588  1
  Al  Al62  1  0.502794  0.239936  0.445119  1
  Al  Al63  1  0.502794  0.406726  0.445132  1
  Al  Al64  1  0.502794  0.406823  0.504306  1
  Al  Al65  1  1.002794  0.490173  0.533736  1
  Al  Al66  1  0.502794  0.573464  0.504159  1
  Al  Al67  1  0.502794  0.740115  0.504064  1
  Al  Al68  1  0.502794  0.740205  0.563221  1
  Al  Al69  1  1.002794  0.990173  0.533736  1
  Al  Al70  1  0.502794  0.073464  0.504159  1
  Al  Al71  1  0.502794  0.240115  0.504064  1
  Al  Al72  1  0.502794  0.240205  0.563221  1
  Al  Al73  1  1.002794  0.323687  0.592699  1
  Al  Al74  1  0.502794  0.406909  0.563260  1
  Al  Al75  1  0.502794  0.573464  0.563088  1
  Al  Al76  1  0.502794  0.573699  0.622458  1
  Al  Al77  1  1.002794  0.823687  0.592699  1
  Al  Al78  1  0.502794  0.906909  0.563260  1
  Al  Al79  1  0.502794  0.073464  0.563088  1
  Al  Al80  1  0.502794  0.073699  0.622458  1
  Al  Al81  1  0.002794  0.156888  0.651424  1
  Al  Al82  1  0.502794  0.240644  0.621983  1
  Al  Al83  1  0.502794  0.407313  0.622251  1
  Al  Al84  1  0.502794  0.407099  0.681641  1
  Al  Al85  1  1.002794  0.656888  0.651424  1
  Al  Al86  1  0.502794  0.740644  0.621983  1
  Al  Al87  1  0.502794  0.907313  0.622251  1
  Al  Al88  1  0.502794  0.907099  0.681641  1
  Al  Al89  1  0.002794  0.989243  0.709756  1
  Al  Al90  1  0.502794  0.072245  0.681809  1
  Al  Al91  1  0.502794  0.238973  0.680129  1
  Al  Al92  1  0.502794  0.239361  0.736507  1
  Al  Al93  1  1.002794  0.489243  0.709756  1
  Al  Al94  1  0.502794  0.572245  0.681809  1
  Al  Al95  1  0.502794  0.738973  0.680129  1
  Al  Al96  1  0.502794  0.739361  0.736507  1
