# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87380687
_cell_length_b   12.72245773
_cell_length_c   46.49219111
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.19417193
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti33 Al33'
_cell_volume   2264.32873229
_cell_formula_units_Z   33
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  0.709458  0.007077  0.280111  1
  Ti  Ti2  1  0.546798  0.332060  0.293438  1
  Ti  Ti3  1  0.384393  0.656905  0.306336  1
  Ti  Ti4  1  0.221373  0.983023  0.320937  1
  Ti  Ti5  1  0.058402  0.308806  0.334332  1
  Ti  Ti6  1  0.896481  0.632604  0.348141  1
  Ti  Ti7  1  0.733534  0.958523  0.362420  1
  Ti  Ti8  1  0.570525  0.284455  0.376299  1
  Ti  Ti9  1  0.408151  0.609145  0.390101  1
  Ti  Ti10  1  0.245490  0.934443  0.404063  1
  Ti  Ti11  1  0.082689  0.259989  0.418071  1
  Ti  Ti12  1  0.920129  0.585051  0.431896  1
  Ti  Ti13  1  0.757477  0.910314  0.445786  1
  Ti  Ti14  1  0.594758  0.235706  0.459802  1
  Ti  Ti15  1  0.432129  0.560911  0.473667  1
  Ti  Ti16  1  0.269478  0.886163  0.487542  1
  Ti  Ti17  1  0.106756  0.211563  0.501562  1
  Ti  Ti18  1  0.944137  0.536754  0.515437  1
  Ti  Ti19  1  0.781558  0.861856  0.529261  1
  Ti  Ti20  1  0.618715  0.187496  0.543322  1
  Ti  Ti21  1  0.456083  0.512719  0.557255  1
  Ti  Ti22  1  0.293674  0.837481  0.571004  1
  Ti  Ti23  1  0.130735  0.163302  0.584956  1
  Ti  Ti24  1  0.967960  0.488815  0.599130  1
  Ti  Ti25  1  0.805816  0.813069  0.612823  1
  Ti  Ti26  1  0.642989  0.138640  0.626342  1
  Ti  Ti27  1  0.479572  0.465427  0.641199  1
  Ti  Ti28  1  0.317629  0.789350  0.654821  1
  Ti  Ti29  1  0.155270  0.113959  0.668190  1
  Ti  Ti30  1  0.991795  0.440754  0.682927  1
  Ti  Ti31  1  0.828287  0.768001  0.695763  1
  Ti  Ti32  1  0.667101  0.090182  0.709178  1
  Ti  Ti33  1  0.506255  0.411163  0.722240  1
  Al  Al34  1  0.289256  0.847886  0.274702  1
  Al  Al35  1  0.128104  0.169562  0.286282  1
  Al  Al36  1  0.965197  0.495261  0.299565  1
  Al  Al37  1  0.803161  0.819554  0.314226  1
  Al  Al38  1  0.639945  0.145794  0.328078  1
  Al  Al39  1  0.477322  0.470948  0.341543  1
  Al  Al40  1  0.315077  0.795452  0.355368  1
  Al  Al41  1  0.151898  0.121763  0.369416  1
  Al  Al42  1  0.989403  0.446666  0.383194  1
  Al  Al43  1  0.826927  0.771579  0.397023  1
  Al  Al44  1  0.664050  0.097302  0.411066  1
  Al  Al45  1  0.501397  0.422544  0.424996  1
  Al  Al46  1  0.338818  0.747651  0.438825  1
  Al  Al47  1  0.176108  0.073031  0.452803  1
  Al  Al48  1  0.013433  0.398331  0.466755  1
  Al  Al49  1  0.850820  0.723503  0.480580  1
  Al  Al50  1  0.688116  0.048864  0.494555  1
  Al  Al51  1  0.525427  0.374200  0.508522  1
  Al  Al52  1  0.362859  0.699281  0.522333  1
  Al  Al53  1  0.200162  0.024622  0.536272  1
  Al  Al54  1  0.037351  0.350206  0.550317  1
  Al  Al55  1  0.874889  0.675080  0.564122  1
  Al  Al56  1  0.712335  1.000124  0.577905  1
  Al  Al57  1  0.549190  0.326376  0.592143  1
  Al  Al58  1  0.386836  0.651051  0.606025  1
  Al  Al59  1  0.224449  0.975762  0.619568  1
  Al  Al60  1  0.061209  0.302155  0.633741  1
  Al  Al61  1  0.898786  0.627011  0.647953  1
  Al  Al62  1  0.736145  0.952280  0.660913  1
  Al  Al63  1  0.574046  0.276283  0.674433  1
  Al  Al64  1  0.410598  0.603285  0.690598  1
  Al  Al65  1  0.247944  0.928624  0.703033  1
  Al  Al66  1  0.086725  0.250662  0.716511  1
