# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72344757
_cell_length_b   13.55686681
_cell_length_c   57.76642717
_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   6048.47708643
_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  0.580916  0.656142  0.294785  1
  Al  Al2  1  0.629897  0.791868  0.261414  1
  Al  Al3  1  0.590863  0.478197  0.323223  1
  Al  Al4  1  0.914278  0.696929  0.289956  1
  Al  Al5  1  0.967968  0.804619  0.253131  1
  Al  Al6  1  0.926003  0.483623  0.322587  1
  Al  Al7  1  0.115978  0.622366  0.252585  1
  Al  Al8  1  0.088907  0.281072  0.308675  1
  Al  Al9  1  0.098007  0.454097  0.280851  1
  Al  Al10  1  0.784088  0.630842  0.246715  1
  Al  Al11  1  0.758591  0.303187  0.306781  1
  Al  Al12  1  0.767101  0.486888  0.279885  1
  Al  Al13  1  0.449325  0.633040  0.247735  1
  Al  Al14  1  0.422979  0.297219  0.305985  1
  Al  Al15  1  0.431775  0.474247  0.277359  1
  Al  Al16  1  0.235588  0.632859  0.298111  1
  Al  Al17  1  0.293713  0.783630  0.268555  1
  Al  Al18  1  0.256674  0.460936  0.325340  1
  Al  Al19  1  0.590467  0.014236  0.390250  1
  Al  Al20  1  0.592714  0.276764  0.349063  1
  Al  Al21  1  0.587721  0.781694  0.432092  1
  Al  Al22  1  0.926212  0.011872  0.390710  1
  Al  Al23  1  0.924439  0.277115  0.350641  1
  Al  Al24  1  0.923579  0.780967  0.432383  1
  Al  Al25  1  0.094413  0.098383  0.352655  1
  Al  Al26  1  0.088844  0.601754  0.425709  1
  Al  Al27  1  0.091224  0.833017  0.392865  1
  Al  Al28  1  0.761229  0.092915  0.353128  1
  Al  Al29  1  0.755836  0.605402  0.426434  1
  Al  Al30  1  0.758063  0.838113  0.392740  1
  Al  Al31  1  0.428071  0.096681  0.351889  1
  Al  Al32  1  0.422251  0.605175  0.425529  1
  Al  Al33  1  0.423179  0.837800  0.392884  1
  Al  Al34  1  0.256593  0.012501  0.389381  1
  Al  Al35  1  0.258993  0.277598  0.350271  1
  Al  Al36  1  0.254550  0.777000  0.432693  1
  Al  Al37  1  0.588953  0.287709  0.500452  1
  Al  Al38  1  0.589409  0.536125  0.464695  1
  Al  Al39  1  0.583400  0.053331  0.539765  1
  Al  Al40  1  0.922477  0.290299  0.500297  1
  Al  Al41  1  0.925730  0.534159  0.464923  1
  Al  Al42  1  0.916573  0.042876  0.541742  1
  Al  Al43  1  0.090686  0.355968  0.460601  1
  Al  Al44  1  0.083073  0.858991  0.541991  1
  Al  Al45  1  0.088667  0.116265  0.502076  1
  Al  Al46  1  0.758657  0.357768  0.462007  1
  Al  Al47  1  0.749412  0.868908  0.543368  1
  Al  Al48  1  0.757619  0.112242  0.501949  1
  Al  Al49  1  0.424583  0.360151  0.461595  1
  Al  Al50  1  0.420396  0.874222  0.542416  1
  Al  Al51  1  0.419907  0.115574  0.501250  1
  Al  Al52  1  0.254562  0.294896  0.498983  1
  Al  Al53  1  0.255994  0.536985  0.464827  1
  Al  Al54  1  0.247096  0.042056  0.539664  1
  Al  Al55  1  0.587724  0.624736  0.617087  1
  Al  Al56  1  0.576343  0.804948  0.584711  1
  Al  Al57  1  0.606276  0.473359  0.646430  1
  Al  Al58  1  0.922621  0.657002  0.614364  1
  Al  Al59  1  0.913097  0.823517  0.584321  1
  Al  Al60  1  0.939536  0.490723  0.642355  1
  Al  Al61  1  0.085689  0.656080  0.567916  1
  Al  Al62  1  0.109025  0.339055  0.623113  1
  Al  Al63  1  0.136072  0.492093  0.594791  1
  Al  Al64  1  0.750849  0.640235  0.570602  1
  Al  Al65  1  0.771329  0.319629  0.630902  1
  Al  Al66  1  0.794869  0.464355  0.598242  1
  Al  Al67  1  0.417920  0.621464  0.572812  1
  Al  Al68  1  0.428330  0.311036  0.636962  1
  Al  Al69  1  0.461191  0.432891  0.601355  1
  Al  Al70  1  0.261072  0.670467  0.613924  1
  Al  Al71  1  0.247536  0.833452  0.582842  1
  Al  Al72  1  0.274167  0.496264  0.641502  1
  H  H73  1  0.103216  0.891965  0.285844  1
  H  H74  1  0.821298  0.933751  0.215116  1
  H  H75  1  1.063672  0.372063  0.211878  1
  H  H76  1  0.844686  0.613696  0.207397  1
  H  H77  1  0.873483  0.161446  0.320185  1
  H  H78  1  0.844064  0.334922  0.266451  1
  H  H79  1  0.824775  0.869166  0.283782  1
  H  H80  1  0.897813  0.876141  0.216733  1
  H  H81  1  0.803452  0.643937  0.323175  1
  H  H82  1  0.594081  0.811968  0.314168  1
  H  H83  1  0.588811  0.955940  0.256514  1
  H  H84  1  0.604128  0.311823  0.214097  1
  H  H85  1  0.089201  0.766377  0.318857  1
  H  H86  1  0.092291  0.957131  0.244153  1
  H  H87  1  0.128365  0.313970  0.220868  1
  H  H88  1  0.226850  0.930622  0.284047  1
  H  H89  1  0.201647  0.857207  0.235743  1
  H  H90  1  0.304048  0.635364  0.336181  1
  H  H91  1  0.181951  0.554997  0.222867  1
  H  H92  1  0.162773  0.121642  0.313835  1
  H  H93  1  1.041791  0.305400  0.268309  1
  H  H94  1  0.267522  0.742637  0.229199  1
  H  H95  1  0.254780  0.177993  0.286094  1
  H  H96  1  0.239213  0.465414  0.244837  1
  H  H97  1  0.498598  0.858768  0.292365  1
  H  H98  1  0.561159  0.822268  0.224963  1
  H  H99  1  0.513902  0.645695  0.332564  1
  H  H100  1  0.373576  0.779509  0.307182  1
  H  H101  1  0.455372  0.927351  0.255625  1
  H  H102  1  0.522391  0.271900  0.225384  1
  H  H103  1  0.736787  0.775694  0.317020  1
  H  H104  1  0.784297  0.930486  0.259200  1
  H  H105  1  0.657938  0.274979  0.228614  1
  H  H106  1  0.409115  0.663554  0.207904  1
  H  H107  1  0.496092  0.134164  0.312943  1
  H  H108  1  0.372395  0.319142  0.265076  1
  H  H109  1  0.664912  0.756053  0.222389  1
  H  H110  1  0.602654  0.174878  0.292636  1
  H  H111  1  0.626702  0.457196  0.244617  1
  H  H112  1  0.797355  0.006639  0.318159  1
  H  H113  1  0.783465  0.177034  0.279402  1
  H  H114  1  0.798813  0.545057  0.212565  1
  H  H115  1  0.401945  0.006198  0.318466  1
  H  H116  1  0.334106  0.220240  0.271665  1
  H  H117  1  0.455388  0.466926  0.237205  1
  H  H118  1  0.603590  0.029258  0.323099  1
  H  H119  1  0.604339  0.334033  0.272551  1
  H  H120  1  0.491269  0.603298  0.209007  1
  H  H121  1  0.965013  0.807276  0.319927  1
  H  H122  1  0.979424  0.976412  0.252730  1
  H  H123  1  0.990854  0.320016  0.221819  1
  H  H124  1  0.980439  0.703577  0.222028  1
  H  H125  1  0.919770  0.174495  0.285675  1
  H  H126  1  0.940857  0.482015  0.246207  1
  H  H127  1  0.095124  0.127937  0.410958  1
  H  H128  1  0.075179  0.373357  0.378259  1
  H  H129  1  0.107197  0.614320  0.334271  1
  H  H130  1  0.811797  0.925037  0.358325  1
  H  H131  1  0.861452  0.445419  0.430171  1
  H  H132  1  0.916954  0.688714  0.397622  1
  H  H133  1  0.920324  0.173827  0.382483  1
  H  H134  1  0.770994  0.421876  0.353944  1
  H  H135  1  0.845148  0.938978  0.425577  1
  H  H136  1  0.557968  0.118288  0.421768  1
  H  H137  1  0.564388  0.348212  0.386143  1
  H  H138  1  0.598919  0.588914  0.354554  1
  H  H139  1  0.099451  0.053026  0.423025  1
  H  H140  1  0.100439  0.280388  0.385197  1
  H  H141  1  0.083219  0.530631  0.356552  1
  H  H142  1  0.269590  0.177461  0.382291  1
  H  H143  1  0.183638  0.436453  0.362886  1
  H  H144  1  0.316038  0.940191  0.424731  1
  H  H145  1  0.085339  0.931682  0.359880  1
  H  H146  1  0.085429  0.424704  0.423806  1
  H  H147  1  0.140099  0.664759  0.388506  1
  H  H148  1  0.260033  0.006691  0.325988  1
  H  H149  1  0.253151  0.509581  0.400711  1
  H  H150  1  0.254775  0.787477  0.361522  1
  H  H151  1  0.594028  0.176336  0.381456  1
  H  H152  1  0.497784  0.429847  0.359198  1
  H  H153  1  0.585087  0.949862  0.428141  1
  H  H154  1  0.419373  0.104164  0.415851  1
  H  H155  1  0.418665  0.332574  0.381535  1
  H  H156  1  0.418364  0.555955  0.351157  1
  H  H157  1  0.756158  0.105112  0.416192  1
  H  H158  1  0.752576  0.332516  0.382202  1
  H  H159  1  0.759653  0.560927  0.351490  1
  H  H160  1  0.377768  0.927767  0.358077  1
  H  H161  1  0.311595  0.445792  0.430390  1
  H  H162  1  0.367586  0.672327  0.388440  1
  H  H163  1  0.595379  0.952471  0.350290  1
  H  H164  1  0.588174  0.459309  0.426858  1
  H  H165  1  0.599327  0.689017  0.396608  1
  H  H166  1  0.779480  0.279671  0.427367  1
  H  H167  1  0.766222  0.521180  0.392634  1
  H  H168  1  0.779061  0.748242  0.360359  1
  H  H169  1  0.399235  0.286069  0.426484  1
  H  H170  1  0.399156  0.518780  0.392959  1
  H  H171  1  0.410053  0.793560  0.355140  1
  H  H172  1  0.593206  0.312185  0.430809  1
  H  H173  1  0.589120  0.531842  0.397219  1
  H  H174  1  0.591494  0.779979  0.363066  1
  H  H175  1  0.892213  0.086589  0.425728  1
  H  H176  1  0.905410  0.343789  0.387946  1
  H  H177  1  0.945656  0.577925  0.356141  1
  H  H178  1  0.931701  0.002189  0.326149  1
  H  H179  1  0.919201  0.529878  0.397659  1
  H  H180  1  0.928508  0.766311  0.363382  1
  H  H181  1  0.086190  0.404653  0.520357  1
  H  H182  1  0.093105  0.655415  0.484937  1
  H  H183  1  0.098227  0.900371  0.448647  1
  H  H184  1  0.832589  0.193936  0.467487  1
  H  H185  1  0.901123  0.718719  0.539296  1
  H  H186  1  0.823060  0.948095  0.508712  1
  H  H187  1  0.824978  0.449761  0.496263  1
  H  H188  1  0.823991  0.691298  0.462352  1
  H  H189  1  0.856464  0.204502  0.534265  1
  H  H190  1  0.545038  0.349577  0.536703  1
  H  H191  1  0.568883  0.622455  0.498271  1
  H  H192  1  0.553546  0.864541  0.466294  1
  H  H193  1  0.098104  0.319857  0.532862  1
  H  H194  1  0.088714  0.565911  0.498054  1
  H  H195  1  0.081042  0.828061  0.464249  1
  H  H196  1  0.209662  0.466191  0.501213  1
  H  H197  1  0.228796  0.707192  0.468884  1
  H  H198  1  0.268699  0.205539  0.531839  1
  H  H199  1  0.091181  0.182559  0.464335  1
  H  H200  1  0.130994  0.699196  0.529321  1
  H  H201  1  0.103872  0.948139  0.507543  1
  H  H202  1  0.261832  0.272131  0.433512  1
  H  H203  1  0.245673  0.790355  0.511694  1
  H  H204  1  0.256404  0.028416  0.474559  1
  H  H205  1  0.518933  0.449138  0.497963  1
  H  H206  1  0.549062  0.702713  0.466526  1
  H  H207  1  0.582687  0.222340  0.537894  1
  H  H208  1  0.414127  0.372584  0.526965  1
  H  H209  1  0.420038  0.606000  0.493444  1
  H  H210  1  0.411607  0.855815  0.460528  1
  H  H211  1  0.750628  0.376754  0.527142  1
  H  H212  1  0.756083  0.607148  0.493523  1
  H  H213  1  0.748041  0.855509  0.461055  1
  H  H214  1  0.347732  0.196053  0.466508  1
  H  H215  1  0.290605  0.731934  0.547561  1
  H  H216  1  0.358118  0.950462  0.506973  1
  H  H217  1  0.587755  0.216578  0.460740  1
  H  H218  1  0.576111  0.725291  0.544968  1
  H  H219  1  0.586932  0.973439  0.501368  1
  H  H220  1  0.746674  0.565364  0.534749  1
  H  H221  1  0.738519  0.788644  0.507958  1
  H  H222  1  0.786297  0.031825  0.467760  1
  H  H223  1  0.409441  0.565885  0.535486  1
  H  H224  1  0.394008  0.783732  0.508403  1
  H  H225  1  0.395054  0.037701  0.466719  1
  H  H226  1  0.576441  0.552468  0.541568  1
  H  H227  1  0.580359  0.806211  0.512237  1
  H  H228  1  0.591204  0.056790  0.471980  1
  H  H229  1  0.903143  0.378457  0.533307  1
  H  H230  1  0.920390  0.625521  0.497889  1
  H  H231  1  0.892492  0.841006  0.468865  1
  H  H232  1  0.922313  0.273671  0.433553  1
  H  H233  1  0.904041  0.805311  0.512720  1
  H  H234  1  0.927843  0.028321  0.474916  1
  H  H235  1  0.088495  0.705372  0.646096  1
  H  H236  1  0.136233  -0.002026  0.624779  1
  H  H237  1  0.084208  0.164334  0.558041  1
  H  H238  1  0.935665  0.502732  0.564032  1
  H  H239  1  0.727681  0.258556  0.669016  1
  H  H240  1  0.927249  0.231478  0.608265  1
  H  H241  1  0.829292  0.813057  0.622555  1
  H  H242  1  0.911809  0.988063  0.580085  1
  H  H243  1  0.788156  0.440729  0.673024  1
  H  H244  1  0.613003  0.627484  0.659178  1
  H  H245  1  0.567003  0.931897  0.612565  1
  H  H246  1  0.522641  0.119000  0.576152  1
  H  H247  1  0.113170  0.550022  0.672132  1
  H  H248  1  0.082060  0.922095  0.610921  1
  H  H249  1  0.100547  0.095592  0.572314  1
  H  H250  1  0.165851  0.820173  0.621875  1
  H  H251  1  0.251760  -0.000704  0.578182  1
  H  H252  1  0.104643  0.463373  0.675116  1
  H  H253  1  0.162827  0.489113  0.555777  1
  H  H254  1  0.212854  0.348791  0.661500  1
  H  H255  1  0.133241  0.180978  0.614387  1
  H  H256  1  0.247098  0.570756  0.539625  1
  H  H257  1  0.302938  0.179051  0.655390  1
  H  H258  1  0.153333  0.319126  0.583339  1
  H  H259  1  0.490960  0.776350  0.624378  1
  H  H260  1  0.586503  0.963065  0.572039  1
  H  H261  1  0.430308  0.479787  0.674015  1
  H  H262  1  0.393832  0.645460  0.650169  1
  H  H263  1  0.420942  0.920655  0.607952  1
  H  H264  1  0.408364  0.141133  0.565876  1
  H  H265  1  0.747840  0.685762  0.647964  1
  H  H266  1  0.737737  0.897534  0.610802  1
  H  H267  1  0.748139  0.134864  0.567613  1
  H  H268  1  0.342890  0.446320  0.566190  1
  H  H269  1  0.529250  0.296728  0.673812  1
  H  H270  1  0.272886  0.202434  0.612836  1
  H  H271  1  0.606677  0.484371  0.567346  1
  H  H272  1  0.619278  0.233460  0.679778  1
  H  H273  1  0.571774  0.269444  0.603758  1
  H  H274  1  0.591892  0.838162  0.666466  1
  H  H275  1  0.743615  0.155559  0.631724  1
  H  H276  1  0.800073  0.328573  0.573709  1
  H  H277  1  0.457392  0.854545  0.666069  1
  H  H278  1  0.416438  0.149516  0.649438  1
  H  H279  1  0.316759  0.322901  0.578688  1
  H  H280  1  0.503683  0.795895  0.676528  1
  H  H281  1  0.608255  0.170571  0.634134  1
  H  H282  1  0.646360  0.327504  0.580002  1
  H  H283  1  0.935632  0.685743  0.653976  1
  H  H284  1  1.007946  -0.001855  0.622945  1
  H  H285  1  0.835788  0.086481  0.580135  1
  H  H286  1  0.902572  0.571532  0.539724  1
  H  H287  1  0.987369  0.258900  0.650705  1
  H  H288  1  0.976324  0.359069  0.577041  1
