# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72110202
_cell_length_b   16.42853833
_cell_length_c   46.08521084
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH3
_chemical_formula_sum   'Al72 H216'
_cell_volume   5845.7440299
_cell_formula_units_Z   72
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  0.608291  0.848047  0.342612  1
  Al  Al2  1  0.602417  0.367422  0.381755  1
  Al  Al3  1  0.946671  0.853420  0.351733  1
  Al  Al4  1  0.936409  0.365993  0.381313  1
  Al  Al5  1  0.110195  0.718885  0.374403  1
  Al  Al6  1  0.102797  0.266008  0.345683  1
  Al  Al7  1  0.773979  0.719042  0.364383  1
  Al  Al8  1  0.768878  0.273112  0.343864  1
  Al  Al9  1  0.438209  0.714574  0.360768  1
  Al  Al10  1  0.437484  0.272583  0.343562  1
  Al  Al11  1  0.285083  0.857163  0.359954  1
  Al  Al12  1  0.269598  0.356970  0.385888  1
  Al  Al13  1  0.585868  0.832134  0.399980  1
  Al  Al14  1  0.591130  0.312911  0.437593  1
  Al  Al15  1  0.924760  0.833827  0.408569  1
  Al  Al16  1  0.927345  0.311916  0.437830  1
  Al  Al17  1  0.102896  0.688894  0.434126  1
  Al  Al18  1  0.101065  0.201971  0.400363  1
  Al  Al19  1  0.766077  0.684160  0.423218  1
  Al  Al20  1  0.766615  0.205901  0.396777  1
  Al  Al21  1  0.428945  0.682973  0.418402  1
  Al  Al22  1  0.432746  0.203109  0.395810  1
  Al  Al23  1  0.263214  0.834398  0.418313  1
  Al  Al24  1  0.259276  0.312242  0.444535  1
  Al  Al25  1  0.567279  0.789433  0.460707  1
  Al  Al26  1  0.586568  0.272427  0.499230  1
  Al  Al27  1  0.909274  0.795829  0.467853  1
  Al  Al28  1  0.927153  0.276190  0.499587  1
  Al  Al29  1  0.075734  0.646542  0.493106  1
  Al  Al30  1  0.094492  0.169310  0.463560  1
  Al  Al31  1  0.742787  0.661876  0.489149  1
  Al  Al32  1  0.760283  0.168356  0.458032  1
  Al  Al33  1  0.412372  0.652803  0.491317  1
  Al  Al34  1  0.426762  0.169047  0.458813  1
  Al  Al35  1  0.243652  0.790002  0.479563  1
  Al  Al36  1  0.256371  0.264906  0.510388  1
  Al  Al37  1  0.576623  0.730310  0.539746  1
  Al  Al38  1  0.591206  0.214191  0.576273  1
  Al  Al39  1  0.908497  0.737551  0.535198  1
  Al  Al40  1  0.924425  0.211411  0.574520  1
  Al  Al41  1  0.076232  0.612509  0.567357  1
  Al  Al42  1  0.086886  0.124620  0.524985  1
  Al  Al43  1  0.743053  0.610408  0.572600  1
  Al  Al44  1  0.756330  0.144553  0.524596  1
  Al  Al45  1  0.409043  0.604995  0.565699  1
  Al  Al46  1  0.424566  0.124165  0.523318  1
  Al  Al47  1  0.242573  0.736212  0.538937  1
  Al  Al48  1  0.260834  0.208634  0.567950  1
  Al  Al49  1  0.590028  0.701569  0.616207  1
  Al  Al50  1  0.584825  0.189635  0.639893  1
  Al  Al51  1  0.922466  0.700164  0.612774  1
  Al  Al52  1  0.921755  0.191873  0.642177  1
  Al  Al53  1  0.078430  0.556035  0.632421  1
  Al  Al54  1  0.088163  0.074957  0.594358  1
  Al  Al55  1  0.741546  0.550896  0.640750  1
  Al  Al56  1  0.757370  0.077183  0.601553  1
  Al  Al57  1  0.414894  0.556937  0.625413  1
  Al  Al58  1  0.422768  0.072731  0.597689  1
  Al  Al59  1  0.256204  0.702294  0.610720  1
  Al  Al60  1  0.251603  0.189887  0.630384  1
  Al  Al61  1  0.596537  0.673050  0.675881  1
  Al  Al62  1  0.581355  0.141019  0.695718  1
  Al  Al63  1  0.929616  0.675356  0.672184  1
  Al  Al64  1  0.917840  0.138411  0.697073  1
  Al  Al65  1  0.100396  0.544034  0.691358  1
  Al  Al66  1  0.081275  0.043155  0.654026  1
  Al  Al67  1  0.770133  0.549127  0.698854  1
  Al  Al68  1  0.750808  0.041113  0.660468  1
  Al  Al69  1  0.439190  0.530380  0.683805  1
  Al  Al70  1  0.416999  0.042298  0.656888  1
  Al  Al71  1  0.266437  0.669042  0.670031  1
  Al  Al72  1  0.246034  0.150547  0.688670  1
  H  H73  1  0.192019  -0.035256  0.330582  1
  H  H74  1  0.115387  0.361113  0.310298  1
  H  H75  1  0.943681  0.616696  0.358719  1
  H  H76  1  0.925993  0.207782  0.307993  1
  H  H77  1  0.944545  -0.012057  0.337092  1
  H  H78  1  0.941096  0.347649  0.315535  1
  H  H79  1  0.600676  0.448761  0.342103  1
  H  H80  1  0.534137  0.861914  0.294392  1
  H  H81  1  0.139473  0.871005  0.317172  1
  H  H82  1  0.134122  0.455044  0.356063  1
  H  H83  1  0.293514  -0.013162  0.344340  1
  H  H84  1  0.259391  0.330083  0.310493  1
  H  H85  1  0.234823  0.627568  0.340034  1
  H  H86  1  1.059754  0.205909  0.302261  1
  H  H87  1  0.317119  0.767212  0.319461  1
  H  H88  1  0.281715  0.165384  0.331228  1
  H  H89  1  0.614719  -0.020183  0.327851  1
  H  H90  1  0.603720  0.327825  0.308747  1
  H  H91  1  0.459909  0.905346  0.304578  1
  H  H92  1  0.424578  0.412959  0.344585  1
  H  H93  1  0.819902  0.868865  0.307839  1
  H  H94  1  0.764317  0.417325  0.342428  1
  H  H95  1  0.355431  0.593827  0.342433  1
  H  H96  1  0.476078  0.227351  0.298151  1
  H  H97  1  0.615362  0.616512  0.347932  1
  H  H98  1  0.609246  0.251101  0.299410  1
  H  H99  1  0.822856  0.705623  0.316015  1
  H  H100  1  0.793223  0.138342  0.352412  1
  H  H101  1  0.452934  0.720742  0.313041  1
  H  H102  1  0.418941  0.136494  0.349360  1
  H  H103  1  0.665595  0.733412  0.315279  1
  H  H104  1  0.616430  0.155058  0.340234  1
  H  H105  1  0.998528  0.467115  0.348826  1
  H  H106  1  0.965534  0.869042  0.303344  1
  H  H107  1  0.994307  0.732150  0.327751  1
  H  H108  1  1.024101  0.137806  0.354213  1
  H  H109  1  0.093177  -0.051773  0.417341  1
  H  H110  1  0.096836  0.459208  0.404875  1
  H  H111  1  0.906028  0.591771  0.452961  1
  H  H112  1  0.927961  0.090233  0.401303  1
  H  H113  1  0.918019  -0.074338  0.443138  1
  H  H114  1  0.774107  0.482020  0.387713  1
  H  H115  1  0.593804  0.445383  0.423090  1
  H  H116  1  0.577451  -0.013627  0.349737  1
  H  H117  1  0.087535  -0.062165  0.384661  1
  H  H118  1  1.071315  0.412038  0.461497  1
  H  H119  1  0.275846  -0.084227  0.456623  1
  H  H120  1  0.261555  0.442295  0.425429  1
  H  H121  1  0.112001  0.560677  0.450013  1
  H  H122  1  0.130143  0.087919  0.373375  1
  H  H123  1  0.219339  0.603135  0.395642  1
  H  H124  1  0.238999  0.090779  0.428732  1
  H  H125  1  0.586700  -0.082683  0.437348  1
  H  H126  1  0.419553  0.480493  0.384854  1
  H  H127  1  0.404185  -0.058487  0.394452  1
  H  H128  1  0.422763  0.433096  0.443651  1
  H  H129  1  0.758477  -0.058080  0.393950  1
  H  H130  1  0.763179  0.435812  0.440836  1
  H  H131  1  0.310912  0.586968  0.446885  1
  H  H132  1  0.265973  0.086917  0.389390  1
  H  H133  1  0.590973  0.583585  0.440465  1
  H  H134  1  0.599209  0.094326  0.392750  1
  H  H135  1  0.790897  0.554227  0.400933  1
  H  H136  1  0.755204  0.046155  0.439029  1
  H  H137  1  0.411954  0.553679  0.395066  1
  H  H138  1  0.407907  0.048048  0.437262  1
  H  H139  1  0.607454  0.614982  0.384724  1
  H  H140  1  0.587780  0.074436  0.430661  1
  H  H141  1  0.935531  0.447465  0.432474  1
  H  H142  1  0.890593  -0.010963  0.358154  1
  H  H143  1  0.974488  0.605411  0.398575  1
  H  H144  1  0.937348  0.076294  0.434794  1
  H  H145  1  1.073304  0.857343  0.543879  1
  H  H146  1  1.054382  0.406246  0.494515  1
  H  H147  1  0.887911  0.596136  0.527983  1
  H  H148  1  0.911095  0.075312  0.486946  1
  H  H149  1  0.810927  0.851947  0.510322  1
  H  H150  1  0.760741  0.371728  0.473739  1
  H  H151  1  0.575835  0.402569  0.514804  1
  H  H152  1  0.609156  -0.071383  0.467156  1
  H  H153  1  1.070017  0.896077  0.490598  1
  H  H154  1  0.077367  0.369564  0.529042  1
  H  H155  1  0.200235  0.865831  0.519848  1
  H  H156  1  0.263644  0.384819  0.486757  1
  H  H157  1  0.101353  0.538096  0.524484  1
  H  H158  1  0.153863  0.045781  0.481177  1
  H  H159  1  0.234901  0.538230  0.478043  1
  H  H160  1  0.243060  0.017319  0.508511  1
  H  H161  1  0.486741  0.830420  0.506901  1
  H  H162  1  0.520543  0.394205  0.475463  1
  H  H163  1  0.404013  0.902828  0.478134  1
  H  H164  1  0.412930  0.380646  0.517108  1
  H  H165  1  0.727634  0.894702  0.484847  1
  H  H166  1  0.748232  0.381002  0.517287  1
  H  H167  1  0.420842  0.538085  0.520794  1
  H  H168  1  0.368257  0.050662  0.478985  1
  H  H169  1  0.600881  0.594572  0.526517  1
  H  H170  1  0.600804  0.076828  0.485871  1
  H  H171  1  0.725439  0.520788  0.488504  1
  H  H172  1  0.739359  0.002027  0.526020  1
  H  H173  1  0.379796  0.518604  0.492561  1
  H  H174  1  0.416795  -0.012603  0.524198  1
  H  H175  1  0.586753  0.549949  0.472435  1
  H  H176  1  0.576340  0.000928  0.516528  1
  H  H177  1  0.928850  0.405673  0.516692  1
  H  H178  1  0.960171  -0.067772  0.470215  1
  H  H179  1  0.883832  0.536340  0.486447  1
  H  H180  1  0.896988  0.018762  0.515025  1
  H  H181  1  0.096695  0.819257  0.604349  1
  H  H182  1  1.015688  0.345692  0.567526  1
  H  H183  1  0.870977  0.499101  0.599983  1
  H  H184  1  0.902658  0.051606  0.555832  1
  H  H185  1  0.806958  0.790720  0.579480  1
  H  H186  1  0.765816  0.282300  0.540955  1
  H  H187  1  0.583827  0.355810  0.573863  1
  H  H188  1  0.556384  0.867613  0.543601  1
  H  H189  1  1.063933  0.808320  0.571629  1
  H  H190  1  0.111609  0.289530  0.603085  1
  H  H191  1  0.303704  0.811251  0.580579  1
  H  H192  1  0.189768  0.338492  0.552637  1
  H  H193  1  0.082461  0.485167  0.589426  1
  H  H194  1  0.129587  0.007999  0.551512  1
  H  H195  1  0.227262  0.507252  0.543453  1
  H  H196  1  0.247924  -0.036924  0.581917  1
  H  H197  1  0.507470  0.796493  0.582510  1
  H  H198  1  0.468588  0.309821  0.544509  1
  H  H199  1  0.403223  0.849259  0.552266  1
  H  H200  1  0.393534  0.319488  0.588027  1
  H  H201  1  0.734090  0.849131  0.546613  1
  H  H202  1  0.709891  0.348787  0.587335  1
  H  H203  1  0.366921  0.470662  0.587787  1
  H  H204  1  0.359843  0.007796  0.554870  1
  H  H205  1  0.629319  0.496038  0.598318  1
  H  H206  1  0.602508  0.077720  0.559165  1
  H  H207  1  0.760597  0.481111  0.552748  1
  H  H208  1  0.741520  -0.050483  0.580796  1
  H  H209  1  0.363392  0.468896  0.560172  1
  H  H210  1  0.308922  -0.056209  0.608068  1
  H  H211  1  0.601929  0.500477  0.553469  1
  H  H212  1  0.591371  -0.041827  0.588314  1
  H  H213  1  0.907917  0.347860  0.586710  1
  H  H214  1  0.899173  0.878104  0.538248  1
  H  H215  1  0.915117  0.493920  0.563395  1
  H  H216  1  0.914339  -0.041997  0.588304  1
  H  H217  1  0.110948  0.776866  0.688861  1
  H  H218  1  1.048820  0.309284  0.657679  1
  H  H219  1  0.932626  0.429542  0.691459  1
  H  H220  1  0.898446  -0.066919  0.644632  1
  H  H221  1  0.765479  0.791256  0.673038  1
  H  H222  1  0.768334  0.277727  0.613129  1
  H  H223  1  0.572032  0.300080  0.668424  1
  H  H224  1  0.623995  0.837861  0.625431  1
  H  H225  1  0.084132  0.805853  0.633845  1
  H  H226  1  1.052015  0.257444  0.683187  1
  H  H227  1  0.262738  0.793358  0.652685  1
  H  H228  1  0.137869  0.317192  0.633791  1
  H  H229  1  0.106348  0.441900  0.662878  1
  H  H230  1  0.986442  -0.044231  0.617314  1
  H  H231  1  0.229177  0.452180  0.612225  1
  H  H232  1  0.248351  -0.060708  0.672277  1
  H  H233  1  0.580581  0.795803  0.656250  1
  H  H234  1  0.446282  0.291050  0.616209  1
  H  H235  1  0.416357  0.807380  0.631792  1
  H  H236  1  0.374449  0.263970  0.668231  1
  H  H237  1  0.767489  0.820321  0.612850  1
  H  H238  1  0.736523  0.279193  0.668797  1
  H  H239  1  0.317744  0.416648  0.666007  1
  H  H240  1  0.253766  -0.060987  0.638718  1
  H  H241  1  0.668988  0.445232  0.673625  1
  H  H242  1  0.594214  -0.026555  0.625322  1
  H  H243  1  0.769323  0.411436  0.641883  1
  H  H244  1  0.827926  -0.049797  0.697544  1
  H  H245  1  0.408792  0.421675  0.641063  1
  H  H246  1  0.434896  -0.081023  0.681493  1
  H  H247  1  0.576310  0.435581  0.628305  1
  H  H248  1  0.576601  -0.064534  0.677396  1
  H  H249  1  0.834549  0.264188  0.715015  1
  H  H250  1  0.907918  0.796759  0.650737  1
  H  H251  1  0.915644  0.435977  0.634466  1
  H  H252  1  0.922370  -0.065554  0.678056  1
  H  H253  1  0.976032  0.595806  0.733564  1
  H  H254  1  0.114185  0.202311  0.730982  1
  H  H255  1  0.777792  0.467852  0.739040  1
  H  H256  1  0.882225  0.866487  0.757007  1
  H  H257  1  0.842447  0.593181  0.742351  1
  H  H258  1  0.745264  0.223368  0.725955  1
  H  H259  1  0.540384  0.116144  0.744815  1
  H  H260  1  0.545395  0.763273  0.712466  1
  H  H261  1  0.100749  0.726271  0.709274  1
  H  H262  1  0.123309  0.096693  0.732141  1
  H  H263  1  0.299074  0.613355  0.717278  1
  H  H264  1  0.215431  0.250594  0.718891  1
  H  H265  1  0.152989  0.473268  0.731854  1
  H  H266  1  0.100321  0.032616  0.704889  1
  H  H267  1  0.273007  0.460875  0.719457  1
  H  H268  1  0.290684  0.742408  0.754835  1
  H  H269  1  0.544422  0.608669  0.720568  1
  H  H270  1  0.414833  0.235447  0.713680  1
  H  H271  1  0.418535  0.756422  0.702500  1
  H  H272  1  0.448624  0.162114  0.740565  1
  H  H273  1  0.766241  0.723368  0.713208  1
  H  H274  1  0.736302  0.086639  0.732216  1
  H  H275  1  0.429048  0.521547  0.763459  1
  H  H276  1  0.401122  0.040506  0.707187  1
  H  H277  1  0.534126  0.539700  0.771234  1
  H  H278  1  0.743277  0.027626  0.712088  1
  H  H279  1  0.655494  0.452929  0.729840  1
  H  H280  1  0.644295  0.706723  0.764511  1
  H  H281  1  0.393240  0.398111  0.700441  1
  H  H282  1  0.397889  0.754358  0.764455  1
  H  H283  1  0.522659  0.411676  0.709287  1
  H  H284  1  0.550855  0.742547  0.769815  1
  H  H285  1  1.019733  0.140515  0.743024  1
  H  H286  1  0.912864  0.735866  0.718190  1
  H  H287  1  0.950432  0.448703  0.717493  1
  H  H288  1  0.976857  0.874997  0.755904  1
