# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.42116600
_cell_length_b   11.69437904
_cell_length_c   46.06921924
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   71.58511082
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti132 Al132'
_cell_volume   9416.22967175
_cell_formula_units_Z   132
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  0.548560  0.603937  0.309417  1
  Ti  Ti2  1  0.215227  0.603937  0.309417  1
  Ti  Ti3  1  0.399748  0.676082  0.291376  1
  Ti  Ti4  1  0.881893  0.603937  0.309417  1
  Ti  Ti5  1  0.066415  0.676082  0.291376  1
  Ti  Ti6  1  0.381893  0.103937  0.309417  1
  Ti  Ti7  1  0.566415  0.176082  0.291376  1
  Ti  Ti8  1  0.733081  0.676082  0.291376  1
  Ti  Ti9  1  0.048560  0.103937  0.309417  1
  Ti  Ti10  1  0.233081  0.176082  0.291376  1
  Ti  Ti11  1  0.715227  0.103937  0.309417  1
  Ti  Ti12  1  0.899748  0.176082  0.291376  1
  Ti  Ti13  1  0.512175  0.456115  0.349194  1
  Ti  Ti14  1  0.178841  0.456115  0.349194  1
  Ti  Ti15  1  0.363389  0.530396  0.329703  1
  Ti  Ti16  1  0.845508  0.456115  0.349194  1
  Ti  Ti17  1  0.030055  0.530396  0.329703  1
  Ti  Ti18  1  0.345508  0.956115  0.349194  1
  Ti  Ti19  1  0.530055  0.030396  0.329703  1
  Ti  Ti20  1  0.696722  0.530396  0.329703  1
  Ti  Ti21  1  0.012175  0.956115  0.349194  1
  Ti  Ti22  1  0.196722  0.030396  0.329703  1
  Ti  Ti23  1  0.678841  0.956115  0.349194  1
  Ti  Ti24  1  0.863389  0.030396  0.329703  1
  Ti  Ti25  1  0.474408  0.309200  0.389800  1
  Ti  Ti26  1  0.141075  0.309200  0.389800  1
  Ti  Ti27  1  0.326137  0.382957  0.369531  1
  Ti  Ti28  1  0.807742  0.309200  0.389800  1
  Ti  Ti29  1  0.992804  0.382957  0.369531  1
  Ti  Ti30  1  0.307742  0.809200  0.389800  1
  Ti  Ti31  1  0.492804  0.882957  0.369531  1
  Ti  Ti32  1  0.659471  0.382957  0.369531  1
  Ti  Ti33  1  0.974408  0.809200  0.389800  1
  Ti  Ti34  1  0.159471  0.882957  0.369531  1
  Ti  Ti35  1  0.641075  0.809200  0.389800  1
  Ti  Ti36  1  0.826137  0.882957  0.369531  1
  Ti  Ti37  1  0.437333  0.161814  0.429923  1
  Ti  Ti38  1  0.104000  0.161814  0.429923  1
  Ti  Ti39  1  0.289231  0.235593  0.410063  1
  Ti  Ti40  1  0.770667  0.161814  0.429923  1
  Ti  Ti41  1  0.955898  0.235593  0.410063  1
  Ti  Ti42  1  0.270667  0.661814  0.429923  1
  Ti  Ti43  1  0.455898  0.735593  0.410063  1
  Ti  Ti44  1  0.622564  0.235593  0.410063  1
  Ti  Ti45  1  0.937333  0.661814  0.429923  1
  Ti  Ti46  1  0.122564  0.735593  0.410063  1
  Ti  Ti47  1  0.604000  0.661814  0.429923  1
  Ti  Ti48  1  0.789231  0.735593  0.410063  1
  Ti  Ti49  1  0.400039  0.014497  0.469966  1
  Ti  Ti50  1  0.066705  0.014497  0.469966  1
  Ti  Ti51  1  0.252003  0.088157  0.449964  1
  Ti  Ti52  1  0.733372  0.014497  0.469966  1
  Ti  Ti53  1  0.918670  0.088157  0.449964  1
  Ti  Ti54  1  0.233372  0.514497  0.469966  1
  Ti  Ti55  1  0.418670  0.588157  0.449964  1
  Ti  Ti56  1  0.585336  0.088157  0.449964  1
  Ti  Ti57  1  0.900039  0.514497  0.469966  1
  Ti  Ti58  1  0.085336  0.588157  0.449964  1
  Ti  Ti59  1  0.566705  0.514497  0.469966  1
  Ti  Ti60  1  0.752003  0.588157  0.449964  1
  Ti  Ti61  1  0.362854  0.867224  0.510174  1
  Ti  Ti62  1  0.029520  0.867224  0.510174  1
  Ti  Ti63  1  0.214756  0.940899  0.490078  1
  Ti  Ti64  1  0.696187  0.867224  0.510174  1
  Ti  Ti65  1  0.881423  0.940899  0.490078  1
  Ti  Ti66  1  0.196187  0.367224  0.510174  1
  Ti  Ti67  1  0.381423  0.440899  0.490078  1
  Ti  Ti68  1  0.548089  0.940899  0.490078  1
  Ti  Ti69  1  0.862854  0.367224  0.510174  1
  Ti  Ti70  1  0.048089  0.440899  0.490078  1
  Ti  Ti71  1  0.529520  0.367224  0.510174  1
  Ti  Ti72  1  0.714756  0.440899  0.490078  1
  Ti  Ti73  1  0.325607  0.719965  0.550288  1
  Ti  Ti74  1  0.992273  0.719965  0.550288  1
  Ti  Ti75  1  0.177571  0.793626  0.530286  1
  Ti  Ti76  1  0.658940  0.719965  0.550288  1
  Ti  Ti77  1  0.844238  0.793626  0.530286  1
  Ti  Ti78  1  0.158940  0.219965  0.550288  1
  Ti  Ti79  1  0.344238  0.293626  0.530286  1
  Ti  Ti80  1  0.510904  0.793626  0.530286  1
  Ti  Ti81  1  0.825607  0.219965  0.550288  1
  Ti  Ti82  1  0.010904  0.293626  0.530286  1
  Ti  Ti83  1  0.492273  0.219965  0.550288  1
  Ti  Ti84  1  0.677571  0.293626  0.530286  1
  Ti  Ti85  1  0.288379  0.572530  0.590189  1
  Ti  Ti86  1  0.955045  0.572530  0.590189  1
  Ti  Ti87  1  0.140276  0.646309  0.570329  1
  Ti  Ti88  1  0.621712  0.572530  0.590189  1
  Ti  Ti89  1  0.806943  0.646309  0.570329  1
  Ti  Ti90  1  0.121712  0.072530  0.590189  1
  Ti  Ti91  1  0.306943  0.146309  0.570329  1
  Ti  Ti92  1  0.473610  0.646309  0.570329  1
  Ti  Ti93  1  0.788379  0.072530  0.590189  1
  Ti  Ti94  1  0.973610  0.146309  0.570329  1
  Ti  Ti95  1  0.455045  0.072530  0.590189  1
  Ti  Ti96  1  0.640276  0.146309  0.570329  1
  Ti  Ti97  1  0.251472  0.425166  0.630721  1
  Ti  Ti98  1  0.918139  0.425166  0.630721  1
  Ti  Ti99  1  0.103201  0.498922  0.610452  1
  Ti  Ti100  1  0.584806  0.425166  0.630721  1
  Ti  Ti101  1  0.769868  0.498922  0.610452  1
  Ti  Ti102  1  0.084806  0.925166  0.630721  1
  Ti  Ti103  1  0.269868  0.998922  0.610452  1
  Ti  Ti104  1  0.436535  0.498922  0.610452  1
  Ti  Ti105  1  0.751472  0.925166  0.630721  1
  Ti  Ti106  1  0.936535  0.998922  0.610452  1
  Ti  Ti107  1  0.418139  0.925166  0.630721  1
  Ti  Ti108  1  0.603201  0.998922  0.610452  1
  Ti  Ti109  1  0.214221  0.277727  0.670549  1
  Ti  Ti110  1  0.880888  0.277727  0.670549  1
  Ti  Ti111  1  0.065435  0.352008  0.651058  1
  Ti  Ti112  1  0.547554  0.277727  0.670549  1
  Ti  Ti113  1  0.732102  0.352008  0.651058  1
  Ti  Ti114  1  0.047554  0.777727  0.670549  1
  Ti  Ti115  1  0.232102  0.852008  0.651058  1
  Ti  Ti116  1  0.398768  0.352008  0.651058  1
  Ti  Ti117  1  0.714221  0.777727  0.670549  1
  Ti  Ti118  1  0.898768  0.852008  0.651058  1
  Ti  Ti119  1  0.380888  0.777727  0.670549  1
  Ti  Ti120  1  0.565435  0.852008  0.651058  1
  Ti  Ti121  1  0.177862  0.132041  0.708876  1
  Ti  Ti122  1  0.844528  0.132041  0.708876  1
  Ti  Ti123  1  0.029050  0.204186  0.690836  1
  Ti  Ti124  1  0.511195  0.132041  0.708876  1
  Ti  Ti125  1  0.695716  0.204186  0.690836  1
  Ti  Ti126  1  0.011195  0.632041  0.708876  1
  Ti  Ti127  1  0.195716  0.704186  0.690836  1
  Ti  Ti128  1  0.362383  0.204186  0.690836  1
  Ti  Ti129  1  0.677862  0.632041  0.708876  1
  Ti  Ti130  1  0.862383  0.704186  0.690836  1
  Ti  Ti131  1  0.344528  0.632041  0.708876  1
  Ti  Ti132  1  0.529050  0.704186  0.690836  1
  Al  Al133  1  0.632526  0.355179  0.309400  1
  Al  Al134  1  0.299192  0.355179  0.309400  1
  Al  Al135  1  0.482709  0.429159  0.290969  1
  Al  Al136  1  0.965859  0.355179  0.309400  1
  Al  Al137  1  0.149375  0.429159  0.290969  1
  Al  Al138  1  0.465859  0.855179  0.309400  1
  Al  Al139  1  0.649375  0.929159  0.290969  1
  Al  Al140  1  0.816042  0.429159  0.290969  1
  Al  Al141  1  0.132526  0.855179  0.309400  1
  Al  Al142  1  0.316042  0.929159  0.290969  1
  Al  Al143  1  0.799192  0.855179  0.309400  1
  Al  Al144  1  0.982709  0.929159  0.290969  1
  Al  Al145  1  0.595519  0.206270  0.350264  1
  Al  Al146  1  0.262186  0.206270  0.350264  1
  Al  Al147  1  0.446183  0.280336  0.330134  1
  Al  Al148  1  0.928852  0.206270  0.350264  1
  Al  Al149  1  0.112849  0.280336  0.330134  1
  Al  Al150  1  0.428852  0.706270  0.350264  1
  Al  Al151  1  0.612849  0.780336  0.330134  1
  Al  Al152  1  0.779516  0.280336  0.330134  1
  Al  Al153  1  0.095519  0.706270  0.350264  1
  Al  Al154  1  0.279516  0.780336  0.330134  1
  Al  Al155  1  0.762186  0.706270  0.350264  1
  Al  Al156  1  0.946183  0.780336  0.330134  1
  Al  Al157  1  0.557982  0.058906  0.389742  1
  Al  Al158  1  0.224649  0.058906  0.389742  1
  Al  Al159  1  0.409538  0.132672  0.369858  1
  Al  Al160  1  0.891315  0.058906  0.389742  1
  Al  Al161  1  0.076204  0.132672  0.369858  1
  Al  Al162  1  0.391315  0.558906  0.389742  1
  Al  Al163  1  0.576204  0.632672  0.369858  1
  Al  Al164  1  0.742871  0.132672  0.369858  1
  Al  Al165  1  0.057982  0.558906  0.389742  1
  Al  Al166  1  0.242871  0.632672  0.369858  1
  Al  Al167  1  0.724649  0.558906  0.389742  1
  Al  Al168  1  0.909538  0.632672  0.369858  1
  Al  Al169  1  0.520564  0.911922  0.429842  1
  Al  Al170  1  0.187231  0.911922  0.429842  1
  Al  Al171  1  0.372462  0.985495  0.409720  1
  Al  Al172  1  0.853897  0.911922  0.429842  1
  Al  Al173  1  0.039128  0.985495  0.409720  1
  Al  Al174  1  0.353897  0.411922  0.429842  1
  Al  Al175  1  0.539128  0.485495  0.409720  1
  Al  Al176  1  0.705795  0.985495  0.409720  1
  Al  Al177  1  0.020564  0.411922  0.429842  1
  Al  Al178  1  0.205795  0.485495  0.409720  1
  Al  Al179  1  0.687231  0.411922  0.429842  1
  Al  Al180  1  0.872462  0.485495  0.409720  1
  Al  Al181  1  0.483447  0.764512  0.470106  1
  Al  Al182  1  0.150114  0.764512  0.470106  1
  Al  Al183  1  0.335261  0.838225  0.449995  1
  Al  Al184  1  0.816780  0.764512  0.470106  1
  Al  Al185  1  1.001928  0.838225  0.449995  1
  Al  Al186  1  0.316780  0.264512  0.470106  1
  Al  Al187  1  0.501928  0.338225  0.449995  1
  Al  Al188  1  0.668595  0.838225  0.449995  1
  Al  Al189  1  0.983447  0.264512  0.470106  1
  Al  Al190  1  0.168595  0.338225  0.449995  1
  Al  Al191  1  0.650114  0.264512  0.470106  1
  Al  Al192  1  0.835261  0.338225  0.449995  1
  Al  Al193  1  0.446171  0.617239  0.510145  1
  Al  Al194  1  0.112838  0.617239  0.510145  1
  Al  Al195  1  0.298105  0.690884  0.490107  1
  Al  Al196  1  0.779504  0.617239  0.510145  1
  Al  Al197  1  0.964772  0.690884  0.490107  1
  Al  Al198  1  0.279504  0.117239  0.510145  1
  Al  Al199  1  0.464772  0.190884  0.490107  1
  Al  Al200  1  0.631439  0.690884  0.490107  1
  Al  Al201  1  0.946171  0.117239  0.510145  1
  Al  Al202  1  0.131439  0.190884  0.490107  1
  Al  Al203  1  0.612838  0.117239  0.510145  1
  Al  Al204  1  0.798105  0.190884  0.490107  1
  Al  Al205  1  0.409015  0.469898  0.550257  1
  Al  Al206  1  0.075682  0.469898  0.550257  1
  Al  Al207  1  0.260829  0.543611  0.530146  1
  Al  Al208  1  0.742348  0.469898  0.550257  1
  Al  Al209  1  0.927496  0.543611  0.530146  1
  Al  Al210  1  0.242348  0.969898  0.550257  1
  Al  Al211  1  0.427496  0.043611  0.530146  1
  Al  Al212  1  0.594163  0.543611  0.530146  1
  Al  Al213  1  0.909015  0.969898  0.550257  1
  Al  Al214  1  0.094163  0.043611  0.530146  1
  Al  Al215  1  0.575682  0.969898  0.550257  1
  Al  Al216  1  0.760829  0.043611  0.530146  1
  Al  Al217  1  0.371815  0.322627  0.590532  1
  Al  Al218  1  0.038481  0.322627  0.590532  1
  Al  Al219  1  0.223712  0.396201  0.570410  1
  Al  Al220  1  0.705148  0.322627  0.590532  1
  Al  Al221  1  0.890379  0.396201  0.570410  1
  Al  Al222  1  0.205148  0.822627  0.590532  1
  Al  Al223  1  0.390379  0.896201  0.570410  1
  Al  Al224  1  0.557046  0.396201  0.570410  1
  Al  Al225  1  0.871815  0.822627  0.590532  1
  Al  Al226  1  0.057046  0.896201  0.570410  1
  Al  Al227  1  0.538481  0.822627  0.590532  1
  Al  Al228  1  0.723712  0.896201  0.570410  1
  Al  Al229  1  0.334739  0.175450  0.630394  1
  Al  Al230  1  1.001405  0.175450  0.630394  1
  Al  Al231  1  0.186294  0.249217  0.610510  1
  Al  Al232  1  0.668072  0.175450  0.630394  1
  Al  Al233  1  0.852961  0.249217  0.610510  1
  Al  Al234  1  0.168072  0.675450  0.630394  1
  Al  Al235  1  0.352961  0.749217  0.610510  1
  Al  Al236  1  0.519628  0.249217  0.610510  1
  Al  Al237  1  0.834739  0.675450  0.630394  1
  Al  Al238  1  0.019628  0.749217  0.610510  1
  Al  Al239  1  0.501405  0.675450  0.630394  1
  Al  Al240  1  0.686294  0.749217  0.610510  1
  Al  Al241  1  0.298094  0.027787  0.670118  1
  Al  Al242  1  0.964760  0.027787  0.670118  1
  Al  Al243  1  0.148757  0.101852  0.649988  1
  Al  Al244  1  0.631427  0.027787  0.670118  1
  Al  Al245  1  0.815424  0.101852  0.649988  1
  Al  Al246  1  0.131427  0.527787  0.670118  1
  Al  Al247  1  0.315424  0.601852  0.649988  1
  Al  Al248  1  0.482091  0.101852  0.649988  1
  Al  Al249  1  0.798094  0.527787  0.670118  1
  Al  Al250  1  0.982091  0.601852  0.649988  1
  Al  Al251  1  0.464760  0.527787  0.670118  1
  Al  Al252  1  0.648757  0.601852  0.649988  1
  Al  Al253  1  0.261568  0.878964  0.709283  1
  Al  Al254  1  0.928234  0.878964  0.709283  1
  Al  Al255  1  0.111751  0.952944  0.690852  1
  Al  Al256  1  0.594901  0.878964  0.709283  1
  Al  Al257  1  0.778417  0.952944  0.690852  1
  Al  Al258  1  0.094901  0.378964  0.709283  1
  Al  Al259  1  0.278417  0.452944  0.690852  1
  Al  Al260  1  0.445084  0.952944  0.690852  1
  Al  Al261  1  0.761568  0.378964  0.709283  1
  Al  Al262  1  0.945084  0.452944  0.690852  1
  Al  Al263  1  0.428234  0.378964  0.709283  1
  Al  Al264  1  0.611751  0.452944  0.690852  1
