# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18345650
_cell_length_b   20.27710322
_cell_length_c   49.28410222
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti180 Al60'
_cell_volume   8945.00808657
_cell_formula_units_Z   60
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  0.990934  0.023320  0.339226  1
  Ti  Ti2  1  0.692578  0.427019  0.313182  1
  Ti  Ti3  1  0.840327  0.722084  0.326038  1
  Ti  Ti4  1  0.914837  0.870572  0.333098  1
  Ti  Ti5  1  0.065100  0.171331  0.346459  1
  Ti  Ti6  1  0.765393  0.572035  0.320372  1
  Ti  Ti7  1  0.460091  0.961347  0.286957  1
  Ti  Ti8  1  0.612043  0.265504  0.302937  1
  Ti  Ti9  1  0.795831  0.633057  0.372925  1
  Ti  Ti10  1  0.677289  0.895795  0.269601  1
  Ti  Ti11  1  0.827870  0.197622  0.285393  1
  Ti  Ti12  1  0.010074  0.561819  0.353527  1
  Ti  Ti13  1  0.749057  0.039171  0.276453  1
  Ti  Ti14  1  0.935994  0.413349  0.347649  1
  Ti  Ti15  1  0.085392  0.711913  0.359089  1
  Ti  Ti16  1  0.630632  0.802103  0.312268  1
  Ti  Ti17  1  0.780802  0.102934  0.326219  1
  Ti  Ti18  1  0.479606  0.500859  0.301005  1
  Ti  Ti19  1  0.177289  0.895795  0.269601  1
  Ti  Ti20  1  0.327870  0.197622  0.285393  1
  Ti  Ti21  1  0.510074  0.561819  0.353527  1
  Ti  Ti22  1  0.249057  0.039171  0.276453  1
  Ti  Ti23  1  0.435994  0.413349  0.347649  1
  Ti  Ti24  1  0.585392  0.711913  0.359089  1
  Ti  Ti25  1  0.130632  0.802103  0.312268  1
  Ti  Ti26  1  0.280802  0.102934  0.326219  1
  Ti  Ti27  1  0.979606  0.500859  0.301005  1
  Ti  Ti28  1  0.490934  0.023320  0.339226  1
  Ti  Ti29  1  0.192578  0.427019  0.313182  1
  Ti  Ti30  1  0.340327  0.722084  0.326038  1
  Ti  Ti31  1  0.414837  0.870572  0.333098  1
  Ti  Ti32  1  0.565100  0.171331  0.346459  1
  Ti  Ti33  1  0.265393  0.572035  0.320372  1
  Ti  Ti34  1  0.960091  0.961347  0.286957  1
  Ti  Ti35  1  0.112043  0.265504  0.302937  1
  Ti  Ti36  1  0.295831  0.633057  0.372925  1
  Ti  Ti37  1  0.473992  0.989473  0.440154  1
  Ti  Ti38  1  0.141557  0.324763  0.355216  1
  Ti  Ti39  1  0.326226  0.693956  0.426402  1
  Ti  Ti40  1  0.400345  0.841811  0.433034  1
  Ti  Ti41  1  0.547839  0.136824  0.446985  1
  Ti  Ti42  1  0.251969  0.545024  0.420083  1
  Ti  Ti43  1  0.945100  0.931532  0.386154  1
  Ti  Ti44  1  0.093599  0.228615  0.400011  1
  Ti  Ti45  1  0.281238  0.603823  0.473399  1
  Ti  Ti46  1  0.159263  0.859974  0.366260  1
  Ti  Ti47  1  0.308052  0.157703  0.380300  1
  Ti  Ti48  1  0.496183  0.533709  0.454138  1
  Ti  Ti49  1  0.234913  0.010959  0.373241  1
  Ti  Ti50  1  0.383556  0.308346  0.390239  1
  Ti  Ti51  1  0.571195  0.683577  0.459660  1
  Ti  Ti52  1  0.115299  0.771881  0.412643  1
  Ti  Ti53  1  0.263240  0.067773  0.426510  1
  Ti  Ti54  1  0.964730  0.470914  0.401262  1
  Ti  Ti55  1  0.659263  0.859974  0.366260  1
  Ti  Ti56  1  0.808052  0.157703  0.380300  1
  Ti  Ti57  1  0.996183  0.533709  0.454138  1
  Ti  Ti58  1  0.734913  0.010959  0.373241  1
  Ti  Ti59  1  0.883556  0.308346  0.390239  1
  Ti  Ti60  1  0.071195  0.683577  0.459660  1
  Ti  Ti61  1  0.615299  0.771881  0.412643  1
  Ti  Ti62  1  0.763240  0.067773  0.426510  1
  Ti  Ti63  1  0.464730  0.470914  0.401262  1
  Ti  Ti64  1  0.973992  0.989473  0.440154  1
  Ti  Ti65  1  0.641557  0.324763  0.355216  1
  Ti  Ti66  1  0.826226  0.693956  0.426402  1
  Ti  Ti67  1  0.900345  0.841811  0.433034  1
  Ti  Ti68  1  0.047839  0.136824  0.446985  1
  Ti  Ti69  1  0.751969  0.545024  0.420083  1
  Ti  Ti70  1  0.445100  0.931532  0.386154  1
  Ti  Ti71  1  0.593599  0.228615  0.400011  1
  Ti  Ti72  1  0.781238  0.603823  0.473399  1
  Ti  Ti73  1  0.958821  0.959166  0.541251  1
  Ti  Ti74  1  0.622960  0.287488  0.452422  1
  Ti  Ti75  1  0.811997  0.665505  0.525824  1
  Ti  Ti76  1  0.884634  0.810442  0.533616  1
  Ti  Ti77  1  0.033705  0.108557  0.546673  1
  Ti  Ti78  1  0.701190  0.443749  0.459683  1
  Ti  Ti79  1  0.429587  0.900585  0.487466  1
  Ti  Ti80  1  0.578471  0.198357  0.499773  1
  Ti  Ti81  1  0.731446  0.504282  0.512929  1
  Ti  Ti82  1  0.645362  0.832294  0.466279  1
  Ti  Ti83  1  0.792493  0.126563  0.480192  1
  Ti  Ti84  1  0.944976  0.431624  0.493772  1
  Ti  Ti85  1  0.718660  0.978516  0.473228  1
  Ti  Ti86  1  0.867427  0.276095  0.486131  1
  Ti  Ti87  1  0.053935  0.649044  0.559612  1
  Ti  Ti88  1  0.600062  0.741474  0.512812  1
  Ti  Ti89  1  0.747749  0.036816  0.526942  1
  Ti  Ti90  1  0.414959  0.371315  0.441520  1
  Ti  Ti91  1  0.145362  0.832294  0.466279  1
  Ti  Ti92  1  0.292493  0.126563  0.480192  1
  Ti  Ti93  1  0.444976  0.431624  0.493772  1
  Ti  Ti94  1  0.218660  0.978516  0.473228  1
  Ti  Ti95  1  0.367427  0.276095  0.486131  1
  Ti  Ti96  1  0.553935  0.649044  0.559612  1
  Ti  Ti97  1  0.100062  0.741474  0.512812  1
  Ti  Ti98  1  0.247749  0.036816  0.526942  1
  Ti  Ti99  1  0.914959  0.371315  0.441520  1
  Ti  Ti100  1  0.458821  0.959166  0.541251  1
  Ti  Ti101  1  0.122960  0.287488  0.452422  1
  Ti  Ti102  1  0.311997  0.665505  0.525824  1
  Ti  Ti103  1  0.384634  0.810442  0.533616  1
  Ti  Ti104  1  0.533705  0.108557  0.546673  1
  Ti  Ti105  1  0.201190  0.443749  0.459683  1
  Ti  Ti106  1  0.929587  0.900585  0.487466  1
  Ti  Ti107  1  0.078471  0.198357  0.499773  1
  Ti  Ti108  1  0.231446  0.504282  0.512929  1
  Ti  Ti109  1  0.442673  0.926723  0.637974  1
  Ti  Ti110  1  0.109301  0.260143  0.552124  1
  Ti  Ti111  1  0.258862  0.559296  0.567130  1
  Ti  Ti112  1  0.367273  0.775440  0.633691  1
  Ti  Ti113  1  0.521385  0.083806  0.646597  1
  Ti  Ti114  1  0.184029  0.409239  0.558238  1
  Ti  Ti115  1  0.912408  0.866141  0.586911  1
  Ti  Ti116  1  0.064675  0.170721  0.599410  1
  Ti  Ti117  1  0.211877  0.465295  0.612499  1
  Ti  Ti118  1  0.127737  0.797047  0.566729  1
  Ti  Ti119  1  0.278611  0.098742  0.579699  1
  Ti  Ti120  1  0.427178  0.395992  0.591508  1
  Ti  Ti121  1  0.203049  0.947243  0.574766  1
  Ti  Ti122  1  0.353465  0.248140  0.585296  1
  Ti  Ti123  1  0.501143  0.543534  0.601238  1
  Ti  Ti124  1  0.081315  0.703932  0.613738  1
  Ti  Ti125  1  0.234817  0.010846  0.627581  1
  Ti  Ti126  1  0.898519  0.338395  0.538184  1
  Ti  Ti127  1  0.627737  0.797047  0.566729  1
  Ti  Ti128  1  0.778611  0.098742  0.579699  1
  Ti  Ti129  1  0.927178  0.395992  0.591508  1
  Ti  Ti130  1  0.703049  0.947243  0.574766  1
  Ti  Ti131  1  0.853465  0.248140  0.585296  1
  Ti  Ti132  1  1.001143  0.543534  0.601238  1
  Ti  Ti133  1  0.581315  0.703932  0.613738  1
  Ti  Ti134  1  0.734817  0.010846  0.627581  1
  Ti  Ti135  1  0.398519  0.338395  0.538184  1
  Ti  Ti136  1  0.942673  0.926723  0.637974  1
  Ti  Ti137  1  0.609301  0.260143  0.552124  1
  Ti  Ti138  1  0.758862  0.559296  0.567130  1
  Ti  Ti139  1  0.867273  0.775440  0.633691  1
  Ti  Ti140  1  0.021385  0.083806  0.646597  1
  Ti  Ti141  1  0.684029  0.409239  0.558238  1
  Ti  Ti142  1  0.412408  0.866141  0.586911  1
  Ti  Ti143  1  0.564675  0.170721  0.599410  1
  Ti  Ti144  1  0.711877  0.465295  0.612499  1
  Ti  Ti145  1  0.932405  0.906057  0.735444  1
  Ti  Ti146  1  0.593644  0.228769  0.653381  1
  Ti  Ti147  1  0.740098  0.522151  0.665898  1
  Ti  Ti148  1  0.817316  0.675614  0.672702  1
  Ti  Ti149  1  1.001045  0.044629  0.740984  1
  Ti  Ti150  1  0.666630  0.374631  0.659575  1
  Ti  Ti151  1  0.399346  0.839490  0.685732  1
  Ti  Ti152  1  0.549395  0.140149  0.701570  1
  Ti  Ti153  1  0.695708  0.433485  0.711920  1
  Ti  Ti154  1  0.612350  0.765657  0.667315  1
  Ti  Ti155  1  0.766426  0.074386  0.681203  1
  Ti  Ti156  1  0.911790  0.365416  0.692152  1
  Ti  Ti157  1  0.688419  0.917826  0.671926  1
  Ti  Ti158  1  0.839290  0.219739  0.685491  1
  Ti  Ti159  1  0.983170  0.508717  0.697758  1
  Ti  Ti160  1  0.532984  0.607365  0.654399  1
  Ti  Ti161  1  0.718813  0.979300  0.724135  1
  Ti  Ti162  1  0.382488  0.306340  0.638638  1
  Ti  Ti163  1  0.112350  0.765657  0.667315  1
  Ti  Ti164  1  0.266426  0.074386  0.681203  1
  Ti  Ti165  1  0.411790  0.365416  0.692152  1
  Ti  Ti166  1  0.188419  0.917826  0.671926  1
  Ti  Ti167  1  0.339290  0.219739  0.685491  1
  Ti  Ti168  1  0.483170  0.508717  0.697758  1
  Ti  Ti169  1  0.032984  0.607365  0.654399  1
  Ti  Ti170  1  0.218813  0.979300  0.724135  1
  Ti  Ti171  1  0.882488  0.306340  0.638638  1
  Ti  Ti172  1  0.432405  0.906057  0.735444  1
  Ti  Ti173  1  0.093644  0.228769  0.653381  1
  Ti  Ti174  1  0.240098  0.522151  0.665898  1
  Ti  Ti175  1  0.317316  0.675614  0.672702  1
  Ti  Ti176  1  0.501045  0.044629  0.740984  1
  Ti  Ti177  1  0.166630  0.374631  0.659575  1
  Ti  Ti178  1  0.899346  0.839490  0.685732  1
  Ti  Ti179  1  0.049395  0.140149  0.701570  1
  Ti  Ti180  1  0.195708  0.433485  0.711920  1
  Al  Al181  1  0.204869  0.950889  0.321924  1
  Al  Al182  1  0.903761  0.349241  0.297988  1
  Al  Al183  1  0.054417  0.650226  0.308365  1
  Al  Al184  1  0.888211  0.817117  0.281119  1
  Al  Al185  1  0.036177  0.113789  0.293413  1
  Al  Al186  1  0.221598  0.484670  0.366693  1
  Al  Al187  1  0.388211  0.817117  0.281119  1
  Al  Al188  1  0.536177  0.113789  0.293413  1
  Al  Al189  1  0.721598  0.484670  0.366693  1
  Al  Al190  1  0.704869  0.950889  0.321924  1
  Al  Al191  1  0.403761  0.349241  0.297988  1
  Al  Al192  1  0.554417  0.650226  0.308365  1
  Al  Al193  1  0.689590  0.920488  0.419706  1
  Al  Al194  1  0.355455  0.252313  0.337939  1
  Al  Al195  1  0.540925  0.623184  0.406713  1
  Al  Al196  1  0.370026  0.781338  0.379238  1
  Al  Al197  1  0.519222  0.079791  0.393001  1
  Al  Al198  1  0.670735  0.382949  0.407600  1
  Al  Al199  1  0.870026  0.781338  0.379238  1
  Al  Al200  1  0.019222  0.079791  0.393001  1
  Al  Al201  1  0.170735  0.382949  0.407600  1
  Al  Al202  1  0.189590  0.920488  0.419706  1
  Al  Al203  1  0.855455  0.252313  0.337939  1
  Al  Al204  1  0.040925  0.623184  0.406713  1
  Al  Al205  1  0.174047  0.889471  0.521016  1
  Al  Al206  1  0.836576  0.214534  0.433986  1
  Al  Al207  1  0.025677  0.592629  0.506887  1
  Al  Al208  1  0.856187  0.753752  0.479348  1
  Al  Al209  1  1.003251  0.047874  0.493455  1
  Al  Al210  1  0.154237  0.349899  0.504641  1
  Al  Al211  1  0.356187  0.753752  0.479348  1
  Al  Al212  1  0.503251  0.047874  0.493455  1
  Al  Al213  1  0.654237  0.349899  0.504641  1
  Al  Al214  1  0.674047  0.889471  0.521016  1
  Al  Al215  1  0.336576  0.214534  0.433986  1
  Al  Al216  1  0.525677  0.592629  0.506887  1
  Al  Al217  1  0.656019  0.853228  0.620316  1
  Al  Al218  1  0.323004  0.187369  0.533180  1
  Al  Al219  1  0.473814  0.489038  0.547375  1
  Al  Al220  1  0.339211  0.719738  0.579472  1
  Al  Al221  1  0.489744  0.020769  0.593541  1
  Al  Al222  1  0.638451  0.318312  0.605299  1
  Al  Al223  1  0.839211  0.719738  0.579472  1
  Al  Al224  1  0.989744  0.020769  0.593541  1
  Al  Al225  1  0.138451  0.318312  0.605299  1
  Al  Al226  1  0.156019  0.853228  0.620316  1
  Al  Al227  1  0.823004  0.187369  0.533180  1
  Al  Al228  1  0.973814  0.489038  0.547375  1
  Al  Al229  1  0.147723  0.836027  0.717961  1
  Al  Al230  1  0.809450  0.160201  0.632694  1
  Al  Al231  1  0.954945  0.451503  0.645439  1
  Al  Al232  1  0.787280  0.615983  0.620021  1
  Al  Al233  1  0.974243  0.989894  0.688818  1
  Al  Al234  1  0.123210  0.287870  0.705005  1
  Al  Al235  1  0.287280  0.615983  0.620021  1
  Al  Al236  1  0.474243  0.989894  0.688818  1
  Al  Al237  1  0.623210  0.287870  0.705005  1
  Al  Al238  1  0.647723  0.836027  0.717961  1
  Al  Al239  1  0.309450  0.160201  0.632694  1
  Al  Al240  1  0.454945  0.451503  0.645439  1
