# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.11574527
_cell_length_b   8.99903232
_cell_length_c   48.51543527
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.03489565
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH3
_chemical_formula_sum   'Al90 H270'
_cell_volume   6549.73093684
_cell_formula_units_Z   90
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
  Al  Al1  1  0.148607  0.006873  0.315796  1
  Al  Al2  1  0.541525  0.864117  0.333216  1
  Al  Al3  1  0.790181  0.189174  0.313598  1
  Al  Al4  1  0.146145  0.699578  0.301549  1
  Al  Al5  1  0.520751  0.468432  0.314930  1
  Al  Al6  1  0.849062  0.476736  0.330496  1
  Al  Al7  1  0.289771  0.657296  0.329576  1
  Al  Al8  1  0.630657  0.507003  0.356604  1
  Al  Al9  1  0.998900  0.819460  0.315629  1
  Al  Al10  1  0.238931  0.339266  0.308826  1
  Al  Al11  1  0.613837  0.218288  0.318000  1
  Al  Al12  1  0.969333  0.104109  0.328324  1
  Al  Al13  1  0.393489  0.259148  0.329353  1
  Al  Al14  1  0.694222  0.503248  0.306546  1
  Al  Al15  1  0.062167  0.424440  0.306413  1
  Al  Al16  1  0.318866  0.976326  0.314172  1
  Al  Al17  1  0.726056  0.866163  0.321056  1
  Al  Al18  1  0.091787  0.693973  0.352408  1
  Al  Al19  1  0.194520  0.628959  0.409163  1
  Al  Al20  1  0.541001  0.500827  0.436752  1
  Al  Al21  1  0.836966  0.774489  0.370764  1
  Al  Al22  1  0.176612  0.320520  0.358900  1
  Al  Al23  1  0.517918  0.198802  0.389699  1
  Al  Al24  1  0.866029  0.065010  0.423873  1
  Al  Al25  1  0.308769  0.251832  0.418675  1
  Al  Al26  1  0.656128  0.120421  0.446373  1
  Al  Al27  1  0.957268  0.396818  0.382561  1
  Al  Al28  1  0.279939  0.957350  0.366783  1
  Al  Al29  1  0.632746  0.820968  0.400654  1
  Al  Al30  1  0.982557  0.685955  0.431451  1
  Al  Al31  1  0.426400  0.874521  0.426209  1
  Al  Al32  1  0.726432  0.148864  0.362815  1
  Al  Al33  1  0.073843  0.005598  0.396523  1
  Al  Al34  1  0.395263  0.585225  0.375189  1
  Al  Al35  1  0.750989  0.441593  0.410540  1
  Al  Al36  1  0.097944  0.308641  0.441224  1
  Al  Al37  1  0.238605  0.233237  0.497237  1
  Al  Al38  1  0.585537  0.099116  0.528429  1
  Al  Al39  1  0.889479  0.367576  0.466541  1
  Al  Al40  1  0.216083  0.933406  0.451516  1
  Al  Al41  1  0.563390  0.799965  0.481989  1
  Al  Al42  1  0.912084  0.666494  0.512622  1
  Al  Al43  1  0.354583  0.855514  0.507834  1
  Al  Al44  1  0.702235  0.723481  0.537268  1
  Al  Al45  1  1.005448  0.988267  0.476591  1
  Al  Al46  1  0.332646  0.554774  0.461554  1
  Al  Al47  1  0.679784  0.422702  0.491893  1
  Al  Al48  1  0.027538  0.289663  0.523276  1
  Al  Al49  1  0.470694  0.478821  0.518054  1
  Al  Al50  1  0.772973  0.743689  0.455796  1
  Al  Al51  1  0.121886  0.610576  0.487443  1
  Al  Al52  1  0.448299  0.176542  0.471821  1
  Al  Al53  1  0.795186  0.045412  0.502156  1
  Al  Al54  1  0.144921  0.910654  0.532715  1
  Al  Al55  1  0.284771  0.836239  0.587901  1
  Al  Al56  1  0.617877  0.674441  0.635086  1
  Al  Al57  1  0.932014  0.966243  0.554919  1
  Al  Al58  1  0.260798  0.535315  0.543406  1
  Al  Al59  1  0.608557  0.403435  0.571424  1
  Al  Al60  1  0.957161  0.273434  0.610786  1
  Al  Al61  1  0.405672  0.463794  0.601042  1
  Al  Al62  1  0.746308  0.318964  0.626720  1
  Al  Al63  1  0.049478  0.587914  0.567694  1
  Al  Al64  1  0.376069  0.155188  0.553584  1
  Al  Al65  1  0.724362  0.024090  0.583956  1
  Al  Al66  1  0.077700  0.870350  0.629343  1
  Al  Al67  1  0.519042  0.072817  0.613023  1
  Al  Al68  1  0.818592  0.348033  0.547857  1
  Al  Al69  1  0.168437  0.214917  0.574927  1
  Al  Al70  1  0.489944  0.781013  0.564165  1
  Al  Al71  1  0.842385  0.649363  0.594909  1
  Al  Al72  1  0.184731  0.513898  0.624693  1
  Al  Al73  1  0.326009  0.466186  0.672388  1
  Al  Al74  1  0.716529  0.296332  0.677806  1
  Al  Al75  1  0.971533  0.590396  0.652562  1
  Al  Al76  1  0.288273  0.146529  0.634525  1
  Al  Al77  1  0.653640  0.994065  0.663024  1
  Al  Al78  1  0.990273  0.947541  0.673154  1
  Al  Al79  1  0.399146  0.215532  0.676837  1
  Al  Al80  1  0.807133  0.930693  0.681642  1
  Al  Al81  1  0.077583  0.209260  0.663370  1
  Al  Al82  1  0.386870  0.768351  0.649227  1
  Al  Al83  1  0.778177  0.600279  0.670919  1
  Al  Al84  1  0.146081  0.480751  0.676569  1
  Al  Al85  1  0.605237  0.566386  0.685553  1
  Al  Al86  1  0.854380  0.950837  0.632753  1
  Al  Al87  1  0.203777  0.850081  0.670049  1
  Al  Al88  1  0.531700  0.373874  0.651447  1
  Al  Al89  1  0.890325  0.209785  0.678912  1
  Al  Al90  1  0.228908  0.152463  0.685944  1
  H  H91  1  0.414635  0.088566  0.360707  1
  H  H92  1  0.656185  0.923253  0.358960  1
  H  H93  1  0.938832  0.254657  0.292313  1
  H  H94  1  0.380369  0.443639  0.295939  1
  H  H95  1  0.721326  0.350413  0.339007  1
  H  H96  1  0.024686  0.560265  0.270237  1
  H  H97  1  0.098800  0.570080  0.263536  1
  H  H98  1  0.501808  0.272598  0.286007  1
  H  H99  1  0.874675  0.245605  0.350365  1
  H  H100  1  0.471883  0.062655  0.319245  1
  H  H101  1  0.701297  0.303468  0.279064  1
  H  H102  1  0.103253  0.223329  0.322092  1
  H  H103  1  0.258589  0.152261  0.337369  1
  H  H104  1  0.578052  0.079535  0.355162  1
  H  H105  1  0.864456  0.367792  0.287442  1
  H  H106  1  0.276360  0.645947  0.282741  1
  H  H107  1  0.591143  0.499020  0.276925  1
  H  H108  1  0.961045  0.350037  0.336404  1
  H  H109  1  0.437941  0.652494  0.328505  1
  H  H110  1  0.780437  0.001618  0.283952  1
  H  H111  1  0.090092  0.875273  0.277170  1
  H  H112  1  0.454118  0.949756  0.297246  1
  H  H113  1  0.827865  -0.000276  0.344415  1
  H  H114  1  0.131491  0.303404  0.276574  1
  H  H115  1  0.238047  0.120522  0.282674  1
  H  H116  1  0.607563  0.841115  0.290649  1
  H  H117  1  0.947091  0.910449  0.354237  1
  H  H118  1  0.208002  0.832975  0.335670  1
  H  H119  1  0.513163  0.139519  0.284243  1
  H  H120  1  0.858894  0.993616  0.296632  1
  H  H121  1  0.394482  0.844934  0.342609  1
  H  H122  1  0.685563  0.157530  0.278726  1
  H  H123  1  0.029739  0.036080  0.288438  1
  H  H124  1  0.336162  0.183647  0.286988  1
  H  H125  1  0.622638  0.989728  0.299276  1
  H  H126  1  0.059834  0.944687  0.351812  1
  H  H127  1  0.181967  0.479958  0.276578  1
  H  H128  1  0.529286  0.296101  0.348621  1
  H  H129  1  0.822017  0.525680  0.285982  1
  H  H130  1  0.217938  0.902810  0.279368  1
  H  H131  1  0.610599  0.677525  0.320490  1
  H  H132  1  0.941672  0.785402  0.281318  1
  H  H133  1  0.342938  0.765784  0.290702  1
  H  H134  1  0.758737  0.649541  0.337663  1
  H  H135  1  0.058485  0.445476  0.351715  1
  H  H136  1  0.317291  0.435652  0.344887  1
  H  H137  1  0.693643  0.733114  0.280026  1
  H  H138  1  0.963378  0.581829  0.303742  1
  H  H139  1  0.475667  0.436116  0.356724  1
  H  H140  1  0.766791  0.715193  0.284413  1
  H  H141  1  0.168368  0.513421  0.330488  1
  H  H142  1  0.201685  0.570524  0.366360  1
  H  H143  1  0.500306  0.692655  0.298755  1
  H  H144  1  0.852950  0.744128  0.322574  1
  H  H145  1  0.342666  0.654065  0.417957  1
  H  H146  1  0.686653  0.526092  0.448776  1
  H  H147  1  0.991285  0.778029  0.387397  1
  H  H148  1  0.383101  0.066460  0.399862  1
  H  H149  1  0.732053  0.936386  0.431031  1
  H  H150  1  0.032752  0.196731  0.369107  1
  H  H151  1  0.158261  0.070534  0.361157  1
  H  H152  1  0.515995  0.943654  0.389299  1
  H  H153  1  0.865135  0.811895  0.419019  1
  H  H154  1  0.465752  0.683534  0.451539  1
  H  H155  1  0.768667  0.957316  0.390611  1
  H  H156  1  0.115911  0.814717  0.422297  1
  H  H157  1  0.281738  0.855003  0.412817  1
  H  H158  1  0.627286  0.717914  0.443417  1
  H  H159  1  0.927505  0.982441  0.386002  1
  H  H160  1  0.296600  0.211145  0.373693  1
  H  H161  1  0.634996  0.071819  0.400661  1
  H  H162  1  0.981375  0.935141  0.431300  1
  H  H163  1  0.455607  0.280252  0.428750  1
  H  H164  1  0.775685  0.540757  0.369958  1
  H  H165  1  0.105439  0.408640  0.397735  1
  H  H166  1  0.498305  0.687273  0.408420  1
  H  H167  1  0.848768  0.559212  0.440799  1
  H  H168  1  0.158294  0.827914  0.385767  1
  H  H169  1  0.285056  0.716363  0.374712  1
  H  H170  1  0.637235  0.572757  0.401307  1
  H  H171  1  0.980256  0.434046  0.429772  1
  H  H172  1  0.232483  0.434583  0.432438  1
  H  H173  1  0.538913  0.697805  0.367629  1
  H  H174  1  0.884530  0.583027  0.399223  1
  H  H175  1  0.396077  0.476755  0.422180  1
  H  H176  1  0.692216  0.748656  0.362449  1
  H  H177  1  0.052783  0.597388  0.394423  1
  H  H178  1  0.405190  0.835897  0.380312  1
  H  H179  1  0.752333  0.697058  0.409608  1
  H  H180  1  0.096225  0.556213  0.442377  1
  H  H181  1  0.222167  0.036763  0.408065  1
  H  H182  1  0.569340  0.902450  0.438654  1
  H  H183  1  0.871109  0.165758  0.382206  1
  H  H184  1  0.269792  0.443414  0.391607  1
  H  H185  1  0.615741  0.314838  0.421247  1
  H  H186  1  0.941589  0.617742  0.357118  1
  H  H187  1  0.401922  0.334067  0.384152  1
  H  H188  1  0.750656  0.189468  0.410364  1
  H  H189  1  0.098681  0.059749  0.441297  1
  H  H190  1  0.350395  0.057927  0.441673  1
  H  H191  1  0.651823  0.316084  0.382962  1
  H  H192  1  0.999113  0.197500  0.409572  1
  H  H193  1  0.511601  0.093990  0.432922  1
  H  H194  1  0.815430  0.366687  0.372930  1
  H  H195  1  0.163688  0.224834  0.403016  1
  H  H196  1  0.212466  0.180265  0.452197  1
  H  H197  1  0.520620  0.457497  0.391346  1
  H  H198  1  0.870077  0.319915  0.420513  1
  H  H199  1  0.384109  0.260047  0.510448  1
  H  H200  1  0.731288  0.128052  0.540793  1
  H  H201  1  0.034227  0.392385  0.479699  1
  H  H202  1  0.430078  0.670984  0.492426  1
  H  H203  1  0.777915  0.538715  0.522441  1
  H  H204  1  0.081954  0.803307  0.461786  1
  H  H205  1  0.219174  0.686064  0.452920  1
  H  H206  1  0.563461  0.549716  0.482192  1
  H  H207  1  0.912448  0.416757  0.512705  1
  H  H208  1  0.509001  0.283310  0.542896  1
  H  H209  1  0.813644  0.551684  0.481765  1
  H  H210  1  0.162263  0.417381  0.512672  1
  H  H211  1  0.325838  0.452798  0.505077  1
  H  H212  1  0.674082  0.316127  0.534594  1
  H  H213  1  0.976735  0.583135  0.474311  1
  H  H214  1  0.332570  0.805353  0.461695  1
  H  H215  1  0.679984  0.673699  0.491677  1
  H  H216  1  0.026615  0.537787  0.522698  1
  H  H217  1  0.499209  0.882543  0.520818  1
  H  H218  1  0.799503  0.154317  0.459769  1
  H  H219  1  0.150903  0.014068  0.489631  1
  H  H220  1  0.546115  0.293288  0.502583  1
  H  H221  1  0.893292  0.163824  0.532348  1
  H  H222  1  0.197891  0.426256  0.471876  1
  H  H223  1  0.334809  0.307335  0.462754  1
  H  H224  1  0.677765  0.170787  0.492226  1
  H  H225  1  0.029644  0.040493  0.521942  1
  H  H226  1  0.278472  0.040211  0.522727  1
  H  H227  1  0.581477  0.306038  0.461570  1
  H  H228  1  0.929567  0.173549  0.492112  1
  H  H229  1  0.441658  0.073100  0.515374  1
  H  H230  1  0.744414  0.338256  0.453605  1
  H  H231  1  0.092312  0.208352  0.484487  1
  H  H232  1  0.448183  0.427861  0.472036  1
  H  H233  1  0.796151  0.296816  0.502257  1
  H  H234  1  0.141819  0.158795  0.531360  1
  H  H235  1  0.267738  0.636543  0.500136  1
  H  H236  1  0.615418  0.508417  0.529711  1
  H  H237  1  0.917631  0.769111  0.469061  1
  H  H238  1  0.314524  0.048583  0.482226  1
  H  H239  1  0.661444  0.916757  0.512409  1
  H  H240  1  0.965576  0.183114  0.452170  1
  H  H241  1  0.447673  0.926351  0.472002  1
  H  H242  1  0.795105  0.792918  0.501901  1
  H  H243  1  0.144547  0.661591  0.532861  1
  H  H244  1  0.394283  0.662681  0.533261  1
  H  H245  1  0.697344  0.928003  0.471566  1
  H  H246  1  0.045685  0.795348  0.502234  1
  H  H247  1  0.556223  0.699116  0.525483  1
  H  H248  1  0.860286  0.956108  0.464728  1
  H  H249  1  0.209752  0.828821  0.494622  1
  H  H250  1  0.260411  0.783948  0.543022  1
  H  H251  1  0.563855  0.050459  0.482266  1
  H  H252  1  0.909641  0.914120  0.511091  1
  H  H253  1  0.426420  0.860549  0.604567  1
  H  H254  1  0.767067  0.725500  0.630307  1
  H  H255  1  0.076949  0.996187  0.569426  1
  H  H256  1  0.475646  0.269614  0.584386  1
  H  H257  1  0.824376  0.149521  0.610303  1
  H  H258  1  0.126886  0.408496  0.552575  1
  H  H259  1  0.265625  0.288063  0.542030  1
  H  H260  1  0.605101  0.147869  0.574138  1
  H  H261  1  0.951020  0.022898  0.598000  1
  H  H262  1  0.535319  0.868832  0.642663  1
  H  H263  1  0.861816  0.156688  0.573924  1
  H  H264  1  0.196235  0.013222  0.602803  1
  H  H265  1  0.368945  0.054679  0.597847  1
  H  H266  1  0.703816  0.893091  0.624317  1
  H  H267  1  0.018005  0.187906  0.566724  1
  H  H268  1  0.379060  0.409323  0.554573  1
  H  H269  1  0.721889  0.274776  0.581850  1
  H  H270  1  0.076483  0.120179  0.608156  1
  H  H271  1  0.550155  0.487991  0.610186  1
  H  H272  1  0.846681  0.745057  0.550657  1
  H  H273  1  0.193334  0.619479  0.581431  1
  H  H274  1  0.589563  0.889688  0.594872  1
  H  H275  1  0.939083  0.772621  0.623264  1
  H  H276  1  0.242526  0.027350  0.563298  1
  H  H277  1  0.378139  0.908091  0.553622  1
  H  H278  1  0.722084  0.769757  0.582648  1
  H  H279  1  0.063928  0.634389  0.613076  1
  H  H280  1  0.323318  0.643339  0.613707  1
  H  H281  1  0.624938  0.905921  0.554017  1
  H  H282  1  0.976341  0.779809  0.582656  1
  H  H283  1  0.494695  0.683276  0.607326  1
  H  H284  1  0.786084  0.944320  0.544835  1
  H  H285  1  0.136276  0.807823  0.576419  1
  H  H286  1  0.493307  0.031716  0.565682  1
  H  H287  1  0.835669  0.889355  0.589258  1
  H  H288  1  0.199135  0.767409  0.623702  1
  H  H289  1  0.308975  0.243882  0.591188  1
  H  H290  1  0.662377  0.090294  0.620561  1
  H  H291  1  0.963098  0.365561  0.563040  1
  H  H292  1  0.359269  0.648668  0.574715  1
  H  H293  1  0.702494  0.527471  0.604443  1
  H  H294  1  0.011030  0.782971  0.542889  1
  H  H295  1  0.492266  0.530876  0.563724  1
  H  H296  1  0.845262  0.400121  0.593419  1
  H  H297  1  0.163183  0.255729  0.620153  1
  H  H298  1  0.435668  0.244651  0.620748  1
  H  H299  1  0.743033  0.532732  0.563981  1
  H  H300  1  0.088517  0.391539  0.593377  1
  H  H301  1  0.600146  0.301200  0.612739  1
  H  H302  1  0.905145  0.564741  0.556148  1
  H  H303  1  0.255224  0.430090  0.586266  1
  H  H304  1  0.298664  0.398946  0.628592  1
  H  H305  1  0.609163  0.655809  0.573025  1
  H  H306  1  0.960314  0.524080  0.605315  1
  H  H307  1  0.462806  0.444557  0.692806  1
  H  H308  1  0.811757  0.270079  0.715970  1
  H  H309  1  0.110004  0.670489  0.653305  1
  H  H310  1  0.474030  0.987111  0.703285  1
  H  H311  1  0.805555  0.745584  0.710455  1
  H  H312  1  0.159894  0.040088  0.650320  1
  H  H313  1  0.288116  0.899339  0.632316  1
  H  H314  1  0.605297  0.831377  0.698163  1
  H  H315  1  0.986132  0.793462  0.707489  1
  H  H316  1  0.553525  0.623519  0.726550  1
  H  H317  1  0.889877  0.766534  0.664126  1
  H  H318  1  0.239797  0.554880  0.708770  1
  H  H319  1  0.387846  0.679644  0.692570  1
  H  H320  1  0.715440  0.479174  0.710213  1
  H  H321  1  0.035076  0.732300  0.691538  1
  H  H322  1  0.414204  0.021033  0.647429  1
  H  H323  1  0.685453  0.772273  0.672794  1
  H  H324  1  0.191169  0.667003  0.704792  1
  H  H325  1  0.633577  0.125868  0.699854  1
  H  H326  1  0.884096  0.373240  0.646120  1
  H  H327  1  0.212500  0.322058  0.653429  1
  H  H328  1  0.573609  0.522937  0.731071  1
  H  H329  1  0.051332  0.481100  0.707831  1
  H  H330  1  0.257575  0.643882  0.658676  1
  H  H331  1  0.444159  0.560686  0.645561  1
  H  H332  1  0.840585  0.419488  0.699271  1
  H  H333  1  0.162660  0.203682  0.724541  1
  H  H334  1  0.335372  0.183245  0.719379  1
  H  H335  1  0.671568  0.473172  0.649188  1
  H  H336  1  1.004182  0.393034  0.689998  1
  H  H337  1  0.578524  0.314583  0.695902  1
  H  H338  1  0.838443  0.529995  0.633850  1
  H  H339  1  0.145330  0.302099  0.711401  1
  H  H340  1  0.513207  0.735757  0.674417  1
  H  H341  1  0.898718  0.560040  0.694044  1
  H  H342  1  0.320912  0.326986  0.711877  1
  H  H343  1  0.338343  0.795155  0.692427  1
  H  H344  1  0.726649  0.649875  0.714151  1
  H  H345  1  1.003947  0.055034  0.629488  1
  H  H346  1  0.390266  0.347032  0.640362  1
  H  H347  1  0.775860  0.130902  0.709616  1
  H  H348  1  0.050224  0.405230  0.640417  1
  H  H349  1  0.521384  0.112543  0.661410  1
  H  H350  1  0.911931  0.020024  0.711296  1
  H  H351  1  0.223657  0.946889  0.715132  1
  H  H352  1  0.463432  0.087919  0.711017  1
  H  H353  1  0.778990  0.124259  0.653217  1
  H  H354  1  0.119655  0.971821  0.700544  1
  H  H355  1  0.678491  0.916537  0.707171  1
  H  H356  1  0.949073  0.138142  0.645971  1
  H  H357  1  0.337853  0.972708  0.679223  1
  H  H358  1  0.281520  0.034009  0.723012  1
  H  H359  1  0.616822  0.198073  0.646145  1
  H  H360  1  0.999539  0.135529  0.705665  1
