# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70428266
_cell_length_b   10.93854144
_cell_length_c   46.38505223
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti60 Al20'
_cell_volume   2894.26640963
_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  0.255274  0.112189  0.347889  1
  Ti  Ti2  1  0.752660  0.521634  0.303117  1
  Ti  Ti3  1  0.502230  0.952783  0.309929  1
  Ti  Ti4  1  0.002230  0.545851  0.355679  1
  Ti  Ti5  1  0.754757  0.746483  0.333545  1
  Ti  Ti6  1  0.259429  0.159748  0.289508  1
  Ti  Ti7  1  0.749186  0.112189  0.347889  1
  Ti  Ti8  1  0.251799  0.521634  0.303117  1
  Ti  Ti9  1  1.002230  0.720554  0.282980  1
  Ti  Ti10  1  0.502230  0.316073  0.326068  1
  Ti  Ti11  1  0.249703  0.746483  0.333545  1
  Ti  Ti12  1  0.745031  0.159748  0.289508  1
  Ti  Ti13  1  0.254784  0.292778  0.439397  1
  Ti  Ti14  1  0.755240  0.703344  0.394036  1
  Ti  Ti15  1  0.502230  0.135006  0.401304  1
  Ti  Ti16  1  1.002230  0.725281  0.447118  1
  Ti  Ti17  1  0.755181  0.927745  0.424335  1
  Ti  Ti18  1  0.255123  0.337499  0.378875  1
  Ti  Ti19  1  0.749675  0.292778  0.439397  1
  Ti  Ti20  1  0.249220  0.703344  0.394036  1
  Ti  Ti21  1  1.002230  0.905426  0.370853  1
  Ti  Ti22  1  0.502230  0.495476  0.417041  1
  Ti  Ti23  1  0.249279  0.927745  0.424335  1
  Ti  Ti24  1  0.749337  0.337499  0.378875  1
  Ti  Ti25  1  0.254844  0.473194  0.530630  1
  Ti  Ti26  1  0.755076  0.883247  0.485082  1
  Ti  Ti27  1  0.502230  0.315273  0.492553  1
  Ti  Ti28  1  1.002230  0.905441  0.538309  1
  Ti  Ti29  1  0.755076  0.107787  0.515589  1
  Ti  Ti30  1  0.254844  0.517840  0.470040  1
  Ti  Ti31  1  0.749616  0.473194  0.530630  1
  Ti  Ti32  1  0.249384  0.883247  0.485082  1
  Ti  Ti33  1  0.002230  0.085593  0.462362  1
  Ti  Ti34  1  0.502230  0.675761  0.508118  1
  Ti  Ti35  1  0.249384  0.107787  0.515589  1
  Ti  Ti36  1  0.749616  0.517840  0.470040  1
  Ti  Ti37  1  0.255123  0.653536  0.621795  1
  Ti  Ti38  1  0.755181  0.063289  0.576336  1
  Ti  Ti39  1  0.502230  0.495558  0.583630  1
  Ti  Ti40  1  0.002230  0.085608  0.629817  1
  Ti  Ti41  1  0.755240  0.287690  0.606635  1
  Ti  Ti42  1  0.254784  0.698257  0.561273  1
  Ti  Ti43  1  0.749337  0.653536  0.621795  1
  Ti  Ti44  1  0.249279  0.063289  0.576336  1
  Ti  Ti45  1  1.002230  0.265753  0.553553  1
  Ti  Ti46  1  0.502230  0.856028  0.599367  1
  Ti  Ti47  1  0.249220  0.287690  0.606635  1
  Ti  Ti48  1  0.749675  0.698257  0.561273  1
  Ti  Ti49  1  0.259429  0.831286  0.711163  1
  Ti  Ti50  1  0.754757  0.244551  0.667125  1
  Ti  Ti51  1  0.502230  0.674961  0.674602  1
  Ti  Ti52  1  1.002230  0.270480  0.717690  1
  Ti  Ti53  1  0.752660  0.469400  0.697554  1
  Ti  Ti54  1  0.255274  0.878845  0.652781  1
  Ti  Ti55  1  0.745031  0.831286  0.711163  1
  Ti  Ti56  1  0.249703  0.244551  0.667125  1
  Ti  Ti57  1  1.002230  0.445183  0.644992  1
  Ti  Ti58  1  0.502230  0.038251  0.690742  1
  Ti  Ti59  1  0.251799  0.469400  0.697554  1
  Ti  Ti60  1  0.749186  0.878845  0.652781  1
  Al  Al61  1  0.502230  0.724957  0.281992  1
  Al  Al62  1  0.002230  0.317864  0.326160  1
  Al  Al63  1  1.002230  0.952556  0.310389  1
  Al  Al64  1  0.502230  0.543587  0.356397  1
  Al  Al65  1  0.502230  0.907143  0.371014  1
  Al  Al66  1  1.002230  0.497235  0.416692  1
  Al  Al67  1  1.002230  0.133160  0.401334  1
  Al  Al68  1  0.502230  0.723780  0.447251  1
  Al  Al69  1  0.502230  0.087156  0.462257  1
  Al  Al70  1  1.002230  0.677460  0.507970  1
  Al  Al71  1  0.002230  0.313574  0.492701  1
  Al  Al72  1  0.502230  0.903878  0.538413  1
  Al  Al73  1  0.502230  0.267254  0.553420  1
  Al  Al74  1  0.002230  0.857874  0.599337  1
  Al  Al75  1  1.002230  0.493799  0.583979  1
  Al  Al76  1  0.502230  0.083891  0.629657  1
  Al  Al77  1  0.502230  0.447447  0.644273  1
  Al  Al78  1  0.002230  0.038479  0.690282  1
  Al  Al79  1  1.002230  0.673170  0.674511  1
  Al  Al80  1  0.502230  0.266077  0.718679  1
