# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71402737
_cell_length_b   5.71402737
_cell_length_c   51.27667808
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti30 Al10'
_cell_volume   1449.89030444
_cell_formula_units_Z   10
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  0.167606  0.835827  0.295987  1
  Ti  Ti2  1  0.331522  0.166104  0.340473  1
  Ti  Ti3  1  0.837329  0.671912  0.340473  1
  Ti  Ti4  1  0.167606  0.332466  0.295987  1
  Ti  Ti5  1  0.670968  0.835827  0.295987  1
  Ti  Ti6  1  0.837329  0.166104  0.340473  1
  Ti  Ti7  1  0.166447  0.836986  0.386281  1
  Ti  Ti8  1  0.331907  0.166297  0.431756  1
  Ti  Ti9  1  0.837137  0.671527  0.431756  1
  Ti  Ti10  1  0.166447  0.330147  0.386281  1
  Ti  Ti11  1  0.673286  0.836986  0.386281  1
  Ti  Ti12  1  0.837137  0.166297  0.431756  1
  Ti  Ti13  1  0.166850  0.836584  0.477285  1
  Ti  Ti14  1  0.331640  0.166163  0.522832  1
  Ti  Ti15  1  0.837270  0.671794  0.522832  1
  Ti  Ti16  1  0.166850  0.330953  0.477285  1
  Ti  Ti17  1  0.672481  0.836584  0.477285  1
  Ti  Ti18  1  0.837270  0.166163  0.522832  1
  Ti  Ti19  1  0.166983  0.836450  0.568361  1
  Ti  Ti20  1  0.330834  0.165760  0.613835  1
  Ti  Ti21  1  0.837673  0.672600  0.613835  1
  Ti  Ti22  1  0.166983  0.331220  0.568361  1
  Ti  Ti23  1  0.672214  0.836450  0.568361  1
  Ti  Ti24  1  0.837673  0.165760  0.613835  1
  Ti  Ti25  1  0.166791  0.836643  0.659644  1
  Ti  Ti26  1  0.333152  0.166920  0.704130  1
  Ti  Ti27  1  0.836514  0.670281  0.704130  1
  Ti  Ti28  1  0.166791  0.330835  0.659644  1
  Ti  Ti29  1  0.672598  0.836643  0.659644  1
  Ti  Ti30  1  0.836514  0.166920  0.704130  1
  Al  Al31  1  0.668727  0.334707  0.295663  1
  Al  Al32  1  0.335393  0.668040  0.341193  1
  Al  Al33  1  0.668727  0.334707  0.386103  1
  Al  Al34  1  0.335393  0.668040  0.431753  1
  Al  Al35  1  0.668727  0.334707  0.477304  1
  Al  Al36  1  0.335393  0.668040  0.522813  1
  Al  Al37  1  0.668727  0.334707  0.568364  1
  Al  Al38  1  0.335393  0.668040  0.614014  1
  Al  Al39  1  0.668727  0.334707  0.658924  1
  Al  Al40  1  0.335393  0.668040  0.704454  1
