# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13514053
_cell_length_b   6.14619448
_cell_length_c   49.56306631
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti18 Al18'
_cell_volume   1259.66405981
_cell_formula_units_Z   18
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  0.502053  0.275852  0.304087  1
  Ti  Ti2  1  0.502053  0.867002  0.281476  1
  Ti  Ti3  1  0.502053  0.077518  0.354319  1
  Ti  Ti4  1  0.502053  0.675955  0.329537  1
  Ti  Ti5  1  0.502053  0.877214  0.404530  1
  Ti  Ti6  1  0.502053  0.476887  0.379547  1
  Ti  Ti7  1  0.502053  0.677280  0.454670  1
  Ti  Ti8  1  0.502053  0.277131  0.429620  1
  Ti  Ti9  1  0.502053  0.477380  0.504792  1
  Ti  Ti10  1  0.502053  0.077298  0.479734  1
  Ti  Ti11  1  0.502053  0.277504  0.554909  1
  Ti  Ti12  1  0.502053  0.877434  0.529857  1
  Ti  Ti13  1  0.502053  0.077872  0.605041  1
  Ti  Ti14  1  0.502053  0.677521  0.579978  1
  Ti  Ti15  1  0.502053  0.879190  0.655149  1
  Ti  Ti16  1  0.502053  0.476839  0.630109  1
  Ti  Ti17  1  0.502053  0.681847  0.704051  1
  Ti  Ti18  1  0.502053  0.277462  0.680569  1
  Al  Al19  1  0.002053  0.978609  0.317023  1
  Al  Al20  1  0.002053  0.570056  0.292137  1
  Al  Al21  1  0.002053  0.777155  0.366965  1
  Al  Al22  1  0.002053  0.376801  0.341998  1
  Al  Al23  1  0.002053  0.577191  0.417093  1
  Al  Al24  1  0.002053  0.176969  0.392005  1
  Al  Al25  1  0.002053  0.377280  0.467205  1
  Al  Al26  1  0.002053  0.977218  0.442136  1
  Al  Al27  1  0.002053  0.177394  0.517324  1
  Al  Al28  1  0.002053  0.777347  0.492263  1
  Al  Al29  1  0.002053  0.977536  0.567450  1
  Al  Al30  1  0.002053  0.577482  0.542381  1
  Al  Al31  1  0.002053  0.778107  0.617506  1
  Al  Al32  1  0.002053  0.377607  0.592498  1
  Al  Al33  1  0.002053  0.579176  0.666821  1
  Al  Al34  1  0.002053  0.177870  0.642729  1
  Al  Al35  1  0.002053  0.390788  0.715045  1
  Al  Al36  1  0.002053  0.979372  0.692965  1
