# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14201807
_cell_length_b   4.97633546
_cell_length_c   46.73502790
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   75.65802190
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti20 Al20'
_cell_volume   1383.92591954
_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  0.022373  0.769851  0.300459  1
  Ti  Ti2  1  0.597891  0.889800  0.280097  1
  Ti  Ti3  1  0.877049  0.507958  0.345556  1
  Ti  Ti4  1  0.449900  0.636443  0.323170  1
  Ti  Ti5  1  0.728829  0.247077  0.391733  1
  Ti  Ti6  1  0.301211  0.377126  0.368731  1
  Ti  Ti7  1  0.580822  0.984750  0.437109  1
  Ti  Ti8  1  0.154798  0.115618  0.414349  1
  Ti  Ti9  1  0.433062  0.723224  0.482681  1
  Ti  Ti10  1  0.006922  0.854043  0.459877  1
  Ti  Ti11  1  0.285515  0.461662  0.528278  1
  Ti  Ti12  1  0.859320  0.592459  0.505480  1
  Ti  Ti13  1  0.137825  0.200161  0.573812  1
  Ti  Ti14  1  0.711533  0.330778  0.551035  1
  Ti  Ti15  1  0.990627  0.938603  0.619287  1
  Ti  Ti16  1  0.563609  0.068777  0.596571  1
  Ti  Ti17  1  0.840744  0.679716  0.664736  1
  Ti  Ti18  1  0.416356  0.806947  0.642581  1
  Ti  Ti19  1  0.702126  0.415129  0.709251  1
  Ti  Ti20  1  0.270347  0.543959  0.688022  1
  Al  Al21  1  0.236683  0.206944  0.311517  1
  Al  Al22  1  0.805554  0.332885  0.289492  1
  Al  Al23  1  0.089507  0.942979  0.357389  1
  Al  Al24  1  0.663674  0.073233  0.335463  1
  Al  Al25  1  0.941368  0.681225  0.402847  1
  Al  Al26  1  0.515509  0.811113  0.380129  1
  Al  Al27  1  0.793993  0.419525  0.448563  1
  Al  Al28  1  0.367517  0.550306  0.425712  1
  Al  Al29  1  0.646190  0.157806  0.494077  1
  Al  Al30  1  0.220101  0.288635  0.471305  1
  Al  Al31  1  0.498460  0.896152  0.539635  1
  Al  Al32  1  0.072359  0.027066  0.516854  1
  Al  Al33  1  0.351080  0.634509  0.585307  1
  Al  Al34  1  0.924737  0.765451  0.562411  1
  Al  Al35  1  0.203314  0.373590  0.630800  1
  Al  Al36  1  0.776818  0.504093  0.607948  1
  Al  Al37  1  0.057846  0.111968  0.675755  1
  Al  Al38  1  0.629216  0.242034  0.653216  1
  Al  Al39  1  0.909514  0.847633  0.719008  1
  Al  Al40  1  0.480342  0.978999  0.699261  1
