# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13499126
_cell_length_b   8.69717965
_cell_length_c   47.26951336
_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   'Ti24 Al24'
_cell_volume   1699.94225148
_cell_formula_units_Z   24
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  0.502071  0.085363  0.322084  1
  Ti  Ti2  1  0.502071  0.783348  0.304236  1
  Ti  Ti3  1  0.502071  0.480714  0.287611  1
  Ti  Ti4  1  0.502071  0.985912  0.378085  1
  Ti  Ti5  1  0.502071  0.685063  0.359687  1
  Ti  Ti6  1  0.502071  0.384585  0.341157  1
  Ti  Ti7  1  0.502071  0.885505  0.433906  1
  Ti  Ti8  1  0.502071  0.585310  0.415375  1
  Ti  Ti9  1  0.502071  0.285151  0.396800  1
  Ti  Ti10  1  0.502071  0.785522  0.489645  1
  Ti  Ti11  1  0.502071  0.485467  0.471083  1
  Ti  Ti12  1  0.502071  0.185399  0.452512  1
  Ti  Ti13  1  0.502071  0.685625  0.545371  1
  Ti  Ti14  1  0.502071  0.385557  0.526799  1
  Ti  Ti15  1  0.502071  0.085502  0.508238  1
  Ti  Ti16  1  0.502071  0.585873  0.601083  1
  Ti  Ti17  1  0.502071  0.285715  0.582507  1
  Ti  Ti18  1  0.502071  0.985520  0.563976  1
  Ti  Ti19  1  0.502071  0.486439  0.656726  1
  Ti  Ti20  1  0.502071  0.185962  0.638195  1
  Ti  Ti21  1  0.502071  0.885113  0.619797  1
  Ti  Ti22  1  0.502071  0.390310  0.710272  1
  Ti  Ti23  1  0.502071  0.087676  0.693646  1
  Ti  Ti24  1  0.502071  0.785661  0.675799  1
  Al  Al25  1  0.002071  0.977728  0.288051  1
  Al  Al26  1  0.002071  0.586344  0.322728  1
  Al  Al27  1  0.002071  0.282145  0.303920  1
  Al  Al28  1  0.002071  0.884883  0.341620  1
  Al  Al29  1  0.002071  0.485020  0.378233  1
  Al  Al30  1  0.002071  0.184978  0.359553  1
  Al  Al31  1  0.002071  0.785423  0.396824  1
  Al  Al32  1  0.002071  0.385348  0.433941  1
  Al  Al33  1  0.002071  0.085356  0.415335  1
  Al  Al34  1  0.002071  0.685480  0.452500  1
  Al  Al35  1  0.002071  0.285476  0.489659  1
  Al  Al36  1  0.002071  0.985467  0.471076  1
  Al  Al37  1  0.002071  0.585549  0.508224  1
  Al  Al38  1  0.002071  0.185544  0.545383  1
  Al  Al39  1  0.002071  0.885558  0.526806  1
  Al  Al40  1  0.002071  0.485676  0.563942  1
  Al  Al41  1  0.002071  0.085601  0.601058  1
  Al  Al42  1  0.002071  0.785668  0.582547  1
  Al  Al43  1  0.002071  0.386004  0.619649  1
  Al  Al44  1  0.002071  0.986141  0.656263  1
  Al  Al45  1  0.002071  0.686046  0.638330  1
  Al  Al46  1  0.002071  0.284680  0.675155  1
  Al  Al47  1  0.002071  0.893296  0.709832  1
  Al  Al48  1  0.002071  0.588879  0.693963  1
