# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69272490
_cell_length_b   10.89879770
_cell_length_c   48.33217273
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.82447051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti60 Al20'
_cell_volume   2894.14440302
_cell_formula_units_Z   20
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  0.555190  0.401958  0.297319  1
  Ti  Ti2  1  0.361189  0.790606  0.342178  1
  Ti  Ti3  1  0.724304  0.557986  0.335655  1
  Ti  Ti4  1  0.919671  0.167311  0.291406  1
  Ti  Ti5  1  0.426611  0.665540  0.290890  1
  Ti  Ti6  1  0.226857  0.057611  0.335422  1
  Ti  Ti7  1  0.049231  0.401989  0.297327  1
  Ti  Ti8  1  0.854619  0.790629  0.342180  1
  Ti  Ti9  1  0.358624  0.289157  0.342663  1
  Ti  Ti10  1  0.552584  0.901212  0.298012  1
  Ti  Ti11  1  0.914528  0.665568  0.290888  1
  Ti  Ti12  1  0.722065  0.057636  0.335427  1
  Ti  Ti13  1  0.166673  0.180158  0.388118  1
  Ti  Ti14  1  0.970857  0.570231  0.433701  1
  Ti  Ti15  1  0.334116  0.338327  0.426266  1
  Ti  Ti16  1  0.528916  0.948726  0.380409  1
  Ti  Ti17  1  0.033327  0.446985  0.381379  1
  Ti  Ti18  1  0.837566  0.837101  0.426593  1
  Ti  Ti19  1  0.659586  0.180188  0.388123  1
  Ti  Ti20  1  0.465333  0.570261  0.433706  1
  Ti  Ti21  1  0.969071  0.068278  0.434098  1
  Ti  Ti22  1  0.163504  0.679408  0.388661  1
  Ti  Ti23  1  0.526217  0.447017  0.381384  1
  Ti  Ti24  1  0.331858  0.837130  0.426597  1
  Ti  Ti25  1  0.776165  0.959898  0.479237  1
  Ti  Ti26  1  0.581153  0.349832  0.524754  1
  Ti  Ti27  1  0.944207  0.118147  0.517229  1
  Ti  Ti28  1  0.139048  0.728462  0.471661  1
  Ti  Ti29  1  0.642866  0.226511  0.472186  1
  Ti  Ti30  1  0.447948  0.616445  0.517704  1
  Ti  Ti31  1  0.270360  0.959927  0.479241  1
  Ti  Ti32  1  0.075442  0.349862  0.524759  1
  Ti  Ti33  1  0.579260  0.847911  0.525284  1
  Ti  Ti34  1  0.774101  0.458225  0.479716  1
  Ti  Ti35  1  0.137155  0.226540  0.472191  1
  Ti  Ti36  1  0.942143  0.616474  0.517708  1
  Ti  Ti37  1  0.386450  0.739242  0.570348  1
  Ti  Ti38  1  0.192091  0.129356  0.615561  1
  Ti  Ti39  1  0.554804  0.896965  0.608285  1
  Ti  Ti40  1  0.749237  0.508095  0.562847  1
  Ti  Ti41  1  0.252975  0.006112  0.563239  1
  Ti  Ti42  1  0.058722  0.396185  0.608822  1
  Ti  Ti43  1  0.880742  0.739271  0.570352  1
  Ti  Ti44  1  0.684981  0.129388  0.615566  1
  Ti  Ti45  1  0.189392  0.627647  0.616536  1
  Ti  Ti46  1  0.384192  0.238046  0.570679  1
  Ti  Ti47  1  0.747451  0.006141  0.563244  1
  Ti  Ti48  1  0.551635  0.396215  0.608827  1
  Ti  Ti49  1  0.996243  0.518736  0.661518  1
  Ti  Ti50  1  0.803780  0.910805  0.706057  1
  Ti  Ti51  1  0.165724  0.675160  0.698934  1
  Ti  Ti52  1  0.359684  0.287216  0.654283  1
  Ti  Ti53  1  0.863689  0.785744  0.654765  1
  Ti  Ti54  1  0.669076  0.174383  0.699618  1
  Ti  Ti55  1  0.491451  0.518762  0.661523  1
  Ti  Ti56  1  0.291697  0.910833  0.706055  1
  Ti  Ti57  1  0.798637  0.409062  0.705539  1
  Ti  Ti58  1  0.994004  0.018386  0.661290  1
  Ti  Ti59  1  0.357119  0.785767  0.654768  1
  Ti  Ti60  1  0.163118  0.174414  0.699626  1
  Al  Al61  1  0.857911  0.290580  0.343307  1
  Al  Al62  1  0.054030  0.898332  0.297714  1
  Al  Al63  1  0.224479  0.557626  0.335906  1
  Al  Al64  1  0.418665  0.169284  0.290845  1
  Al  Al65  1  0.468510  0.069403  0.433847  1
  Al  Al66  1  0.663085  0.680253  0.388300  1
  Al  Al67  1  0.834691  0.337173  0.426516  1
  Al  Al68  1  0.029479  0.947593  0.380727  1
  Al  Al69  1  0.078706  0.849022  0.524958  1
  Al  Al70  1  0.273524  0.459383  0.479410  1
  Al  Al71  1  0.444784  0.116989  0.517535  1
  Al  Al72  1  0.639602  0.727351  0.471987  1
  Al  Al73  1  0.688829  0.628780  0.616218  1
  Al  Al74  1  0.883617  0.239200  0.570429  1
  Al  Al75  1  0.055223  0.896119  0.608645  1
  Al  Al76  1  0.249798  0.506969  0.563098  1
  Al  Al77  1  0.299643  0.407088  0.706100  1
  Al  Al78  1  0.493829  0.018747  0.661039  1
  Al  Al79  1  0.664278  0.678041  0.699232  1
  Al  Al80  1  0.860397  0.285792  0.653638  1
