# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76422336
_cell_length_b   22.58027175
_cell_length_c   95.04278141
_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   5932.27717847
_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  0.897327  0.457726  0.041961  1
  Al  Al2  1  0.917020  1.089979  0.123177  1
  Al  Al3  1  0.916188  0.779604  0.078979  1
  Al  Al4  1  0.915568  0.567966  0.053133  1
  Al  Al5  1  0.891678  0.350983  0.015203  1
  Al  Al6  1  0.913291  0.880460  0.094519  1
  Al  Al7  1  0.369159  0.290153  0.127973  1
  Al  Al8  1  0.410633  0.979870  0.082385  1
  Al  Al9  1  0.415259  0.664255  0.038954  1
  Al  Al10  1  0.420990  0.556479  0.026794  1
  Al  Al11  1  0.436233  0.190739  0.111852  1
  Al  Al12  1  0.427101  0.877522  0.067025  1
  Al  Al13  1  0.391153  0.451697  0.014891  1
  Al  Al14  1  0.414871  1.088015  0.096338  1
  Al  Al15  1  0.404015  0.772827  0.051741  1
  Al  Al16  1  0.389432  0.355341  0.038782  1
  Al  Al17  1  0.913563  0.987057  0.108550  1
  Al  Al18  1  0.916593  0.675855  0.065452  1
  Al  Al19  1  0.885148  0.399995  0.169154  1
  Al  Al20  1  0.903713  1.036063  0.252175  1
  Al  Al21  1  0.896176  0.720831  0.209640  1
  Al  Al22  1  0.898632  0.507317  0.183113  1
  Al  Al23  1  0.893831  0.189944  0.139339  1
  Al  Al24  1  0.904158  0.824847  0.224307  1
  Al  Al25  1  0.414836  0.240068  0.253722  1
  Al  Al26  1  0.394341  0.923840  0.211554  1
  Al  Al27  1  0.390597  0.606628  0.169674  1
  Al  Al28  1  0.405669  0.499802  0.156655  1
  Al  Al29  1  0.423513  0.134966  0.239846  1
  Al  Al30  1  0.412570  0.819238  0.197281  1
  Al  Al31  1  0.384090  0.395438  0.142564  1
  Al  Al32  1  0.406356  1.031547  0.225230  1
  Al  Al33  1  0.401710  0.715337  0.182665  1
  Al  Al34  1  0.889468  0.294910  0.154394  1
  Al  Al35  1  0.905112  0.931985  0.237857  1
  Al  Al36  1  0.898837  0.616189  0.195827  1
  Al  Al37  1  0.917221  0.352919  0.294064  1
  Al  Al38  1  0.945169  0.986723  0.377662  1
  Al  Al39  1  0.944961  0.669987  0.335573  1
  Al  Al40  1  0.931581  0.457746  0.308448  1
  Al  Al41  1  0.918711  0.140903  0.266684  1
  Al  Al42  1  0.945684  0.775555  0.349779  1
  Al  Al43  1  0.437931  0.190788  0.379697  1
  Al  Al44  1  0.438450  0.874524  0.337124  1
  Al  Al45  1  0.427659  0.556622  0.295454  1
  Al  Al46  1  0.435022  0.451649  0.281549  1
  Al  Al47  1  0.453526  1.085769  0.365597  1
  Al  Al48  1  0.452493  0.768911  0.323062  1
  Al  Al49  1  0.426697  0.347898  0.267132  1
  Al  Al50  1  0.448984  0.982159  0.350810  1
  Al  Al51  1  0.442261  0.664572  0.308731  1
  Al  Al52  1  0.920487  0.248454  0.279985  1
  Al  Al53  1  0.945330  0.882368  0.363470  1
  Al  Al54  1  0.934688  0.565179  0.321747  1
  Al  Al55  1  0.944262  0.303494  0.419791  1
  Al  Al56  1  0.882260  0.913113  0.507087  1
  Al  Al57  1  0.935318  0.607339  0.464872  1
  Al  Al58  1  0.941098  0.403718  0.434868  1
  Al  Al59  1  0.945651  1.091384  0.392473  1
  Al  Al60  1  0.926053  0.709100  0.479654  1
  Al  Al61  1  0.381706  1.013599  0.505852  1
  Al  Al62  1  0.374370  0.812122  0.466556  1
  Al  Al63  1  0.441776  0.504744  0.423473  1
  Al  Al64  1  0.448217  0.404245  0.407562  1
  Al  Al65  1  0.879854  1.018854  0.481961  1
  Al  Al66  1  0.462991  0.709264  0.452544  1
  Al  Al67  1  0.447105  0.298526  0.393280  1
  Al  Al68  1  0.383155  0.916296  0.480275  1
  Al  Al69  1  0.439715  0.605421  0.438476  1
  Al  Al70  1  0.944617  0.198794  0.406010  1
  Al  Al71  1  0.883522  0.812737  0.493090  1
  Al  Al72  1  0.939304  0.503735  0.450471  1
  H  H73  1  0.920688  0.621286  0.101689  1
  H  H74  1  0.881895  0.299520  0.053257  1
  H  H75  1  0.913367  0.919963  0.142001  1
  H  H76  1  0.915508  0.526641  0.137655  1
  H  H77  1  0.939807  0.209542  0.092049  1
  H  H78  1  0.943439  0.920332  0.049313  1
  H  H79  1  0.421823  0.596260  0.072525  1
  H  H80  1  0.396319  0.281460  0.009706  1
  H  H81  1  0.412613  0.906766  0.114328  1
  H  H82  1  0.811533  0.511671  0.092344  1
  H  H83  1  0.815545  0.160584  0.024605  1
  H  H84  1  0.885772  0.818184  0.127798  1
  H  H85  1  0.888366  0.314442  0.067477  1
  H  H86  1  0.981638  1.002414  0.019303  1
  H  H87  1  0.900102  0.645330  0.111401  1
  H  H88  1  0.391928  0.406572  0.058717  1
  H  H89  1  0.414134  1.003951  0.128440  1
  H  H90  1  0.416442  0.695597  0.085237  1
  H  H91  1  0.836289  0.285471  0.108660  1
  H  H92  1  0.904685  1.005679  0.064672  1
  H  H93  1  0.551314  0.624649  0.009779  1
  H  H94  1  0.511751  0.346638  0.098006  1
  H  H95  1  0.606940  1.053693  0.050376  1
  H  H96  1  0.432564  0.667856  0.015007  1
  H  H97  1  0.411681  0.490227  0.061102  1
  H  H98  1  0.707089  0.165948  0.013983  1
  H  H99  1  0.414881  0.765429  0.097554  1
  H  H100  1  0.832017  0.470604  0.087161  1
  H  H101  1  0.742313  0.123189  0.018304  1
  H  H102  1  0.955222  0.777636  0.123291  1
  H  H103  1  0.956365  0.510765  0.081760  1
  H  H104  1  1.139027  0.273067  0.027881  1
  H  H105  1  0.910307  0.816751  0.115452  1
  H  H106  1  0.877692  0.371181  0.123417  1
  H  H107  1  0.914681  1.061738  0.076996  1
  H  H108  1  0.916999  0.741305  0.032076  1
  H  H109  1  0.445742  0.457386  0.122779  1
  H  H110  1  0.434835  0.149883  0.076013  1
  H  H111  1  0.888350  0.842662  0.042386  1
  H  H112  1  0.311120  0.489202  0.114107  1
  H  H113  1  0.413874  0.145985  0.065520  1
  H  H114  1  0.565342  0.846244  0.024703  1
  H  H115  1  0.395805  0.385503  0.101014  1
  H  H116  1  0.482941  1.083145  0.042666  1
  H  H117  1  0.464600  0.703309  0.139520  1
  H  H118  1  0.334708  0.447113  0.109740  1
  H  H119  1  0.494100  1.100736  0.053093  1
  H  H120  1  0.444683  0.815172  0.018703  1
  H  H121  1  0.870724  0.599011  0.111483  1
  H  H122  1  0.914078  0.271123  0.064735  1
  H  H123  1  0.938450  0.970144  0.019753  1
  H  H124  1  0.310817  0.551937  0.137081  1
  H  H125  1  0.312273  0.235735  0.091019  1
  H  H126  1  0.378260  0.937136  0.048621  1
  H  H127  1  0.905272  0.548228  0.227869  1
  H  H128  1  0.901892  0.229244  0.186825  1
  H  H129  1  0.914104  0.863606  0.269778  1
  H  H130  1  0.944137  0.470069  0.261833  1
  H  H131  1  0.933817  0.151983  0.220079  1
  H  H132  1  0.923736  0.835501  0.177411  1
  H  H133  1  0.398792  0.536908  0.202641  1
  H  H134  1  0.392427  0.213949  0.159480  1
  H  H135  1  0.405286  0.852118  0.244109  1
  H  H136  1  0.978939  0.410402  0.210497  1
  H  H137  1  0.876225  0.124367  0.170390  1
  H  H138  1  0.983536  0.727148  0.251967  1
  H  H139  1  0.902651  0.264875  0.194588  1
  H  H140  1  0.911091  0.955337  0.149716  1
  H  H141  1  0.905926  0.582711  0.235892  1
  H  H142  1  0.392670  0.313451  0.173908  1
  H  H143  1  0.407659  0.950501  0.257596  1
  H  H144  1  0.400234  0.635769  0.215561  1
  H  H145  1  0.897324  0.241472  0.234730  1
  H  H146  1  0.875854  0.923524  0.192492  1
  H  H147  1  0.874738  0.620387  0.151233  1
  H  H148  1  0.591849  0.291909  0.223021  1
  H  H149  1  0.562767  0.974910  0.181095  1
  H  H150  1  0.587932  0.663434  0.138276  1
  H  H151  1  0.374469  0.375391  0.186988  1
  H  H152  1  0.415478  1.062831  0.140745  1
  H  H153  1  0.385841  0.694574  0.227513  1
  H  H154  1  1.104887  0.384356  0.202258  1
  H  H155  1  0.932197  1.082752  0.166317  1
  H  H156  1  1.104099  0.701595  0.243631  1
  H  H157  1  0.896226  0.445879  0.202489  1
  H  H158  1  0.905717  0.120454  0.157774  1
  H  H159  1  0.908403  0.761286  0.243499  1
  H  H160  1  0.931100  0.320938  0.248176  1
  H  H161  1  0.904587  1.004840  0.206299  1
  H  H162  1  0.902434  0.687834  0.163630  1
  H  H163  1  0.455032  0.407294  0.245684  1
  H  H164  1  0.447550  1.090107  0.203646  1
  H  H165  1  0.431000  0.773981  0.160730  1
  H  H166  1  0.341359  0.437198  0.236561  1
  H  H167  1  0.331088  0.120558  0.194745  1
  H  H168  1  0.369415  0.806466  0.151882  1
  H  H169  1  0.469140  0.331415  0.225068  1
  H  H170  1  0.434399  1.014160  0.183307  1
  H  H171  1  0.478982  0.647828  0.266524  1
  H  H172  1  0.444572  0.395519  0.232960  1
  H  H173  1  0.385151  1.077879  0.190860  1
  H  H174  1  0.391858  0.763614  0.147867  1
  H  H175  1  0.835325  0.538420  0.238691  1
  H  H176  1  0.818145  0.221139  0.197613  1
  H  H177  1  0.876568  0.910847  0.152943  1
  H  H178  1  0.332956  0.496470  0.260981  1
  H  H179  1  0.323630  0.179114  0.219290  1
  H  H180  1  0.310772  0.862349  0.176539  1
  H  H181  1  0.935228  0.494762  0.353237  1
  H  H182  1  0.921347  0.179349  0.311797  1
  H  H183  1  0.929961  0.811576  0.395356  1
  H  H184  1  0.959102  0.414808  0.387325  1
  H  H185  1  0.960803  1.101284  0.345689  1
  H  H186  1  0.959155  0.785450  0.303283  1
  H  H187  1  0.432206  0.485250  0.328179  1
  H  H188  1  0.419205  0.168623  0.286405  1
  H  H189  1  0.446602  0.801508  0.369515  1
  H  H190  1  1.000331  0.356739  0.335135  1
  H  H191  1  0.993670  1.041655  0.293758  1
  H  H192  1  0.845190  0.707444  0.379634  1
  H  H193  1  0.926321  0.213746  0.319851  1
  H  H194  1  0.915254  0.897923  0.277862  1
  H  H195  1  0.941080  0.528494  0.361444  1
  H  H196  1  0.421225  0.267133  0.299707  1
  H  H197  1  0.445399  0.900892  0.383194  1
  H  H198  1  0.437434  0.583917  0.341560  1
  H  H199  1  0.921259  0.189633  0.360599  1
  H  H200  1  0.920437  0.873806  0.318087  1
  H  H201  1  0.909126  0.558647  0.276481  1
  H  H202  1  0.625800  0.238140  0.348591  1
  H  H203  1  0.613533  0.924383  0.306568  1
  H  H204  1  0.602941  0.608295  0.264598  1
  H  H205  1  0.405155  0.323101  0.311690  1
  H  H206  1  0.392580  1.008404  0.269926  1
  H  H207  1  0.447555  0.636953  0.352614  1
  H  H208  1  1.131783  0.330784  0.326976  1
  H  H209  1  1.119152  1.015906  0.285477  1
  H  H210  1  0.894280  0.665249  0.375899  1
  H  H211  1  0.925338  0.393170  0.327228  1
  H  H212  1  0.914662  1.077229  0.285685  1
  H  H213  1  0.978779  0.705071  0.367559  1
  H  H214  1  0.950233  0.272058  0.374154  1
  H  H215  1  0.951650  0.955375  0.331827  1
  H  H216  1  0.943656  0.637322  0.289765  1
  H  H217  1  0.470629  0.359186  0.369259  1
  H  H218  1  0.471138  1.040510  0.328975  1
  H  H219  1  0.467175  0.723273  0.287158  1
  H  H220  1  0.354372  0.385344  0.360145  1
  H  H221  1  0.352657  1.069775  0.319858  1
  H  H222  1  0.347657  0.753046  0.278082  1
  H  H223  1  0.500805  0.277969  0.350186  1
  H  H224  1  0.487242  0.963810  0.308627  1
  H  H225  1  0.435211  0.579818  0.395463  1
  H  H226  1  0.461203  0.341810  0.357482  1
  H  H227  1  0.460449  1.028050  0.316280  1
  H  H228  1  0.451910  0.711456  0.274426  1
  H  H229  1  0.850332  0.484481  0.363954  1
  H  H230  1  0.844933  0.169668  0.322588  1
  H  H231  1  0.836546  0.853697  0.280544  1
  H  H232  1  0.374615  0.438248  0.385992  1
  H  H233  1  0.355169  0.127359  0.344689  1
  H  H234  1  0.341738  0.812867  0.302466  1
  H  H235  1  0.934111  0.430329  0.478496  1
  H  H236  1  0.952683  0.132076  0.435960  1
  H  H237  1  0.382967  0.830689  0.513176  1
  H  H238  1  0.735372  0.382410  0.520166  1
  H  H239  1  0.371847  1.063779  0.465689  1
  H  H240  1  0.970989  0.707380  0.431906  1
  H  H241  1  0.438908  0.419676  0.454959  1
  H  H242  1  0.445961  0.119060  0.412238  1
  H  H243  1  0.425057  0.697828  0.499443  1
  H  H244  1  0.960743  0.291087  0.471861  1
  H  H245  1  0.901090  1.016553  0.424060  1
  H  H246  1  0.855581  0.584229  0.507541  1
  H  H247  1  0.850450  0.142941  0.446726  1
  H  H248  1  0.949510  0.846854  0.403179  1
  H  H249  1  1.040160  0.441376  0.489287  1
  H  H250  1  0.445434  0.221277  0.425776  1
  H  H251  1  0.382228  0.940003  0.524526  1
  H  H252  1  0.436709  0.523960  0.470310  1
  H  H253  1  0.883296  1.089590  0.499340  1
  H  H254  1  0.850482  0.801855  0.446978  1
  H  H255  1  0.941203  0.490066  0.404352  1
  H  H256  1  0.394797  0.160401  0.482711  1
  H  H257  1  0.607884  0.852576  0.436175  1
  H  H258  1  0.505961  0.552556  0.388011  1
  H  H259  1  0.441208  0.320572  0.439887  1
  H  H260  1  0.441739  0.961023  0.395168  1
  H  H261  1  0.428729  0.623482  0.484442  1
  H  H262  1  0.937287  0.277120  0.461348  1
  H  H263  1  0.923296  0.978939  0.418078  1
  H  H264  1  0.920809  0.548688  0.500112  1
  H  H265  1  0.936394  0.324591  0.463905  1
  H  H266  1  0.948611  1.025236  0.411823  1
  H  H267  1  0.908956  0.725740  0.504337  1
  H  H268  1  0.881735  1.033939  0.522584  1
  H  H269  1  0.883713  0.894572  0.460565  1
  H  H270  1  0.944268  0.587856  0.418713  1
  H  H271  1  0.535203  0.283969  0.505482  1
  H  H272  1  0.380762  0.992286  0.463132  1
  H  H273  1  0.480284  0.676863  0.410335  1
  H  H274  1  0.443528  0.305424  0.496160  1
  H  H275  1  0.379524  0.973157  0.447002  1
  H  H276  1  0.346921  0.705481  0.402191  1
  H  H277  1  0.443897  0.195083  0.488540  1
  H  H278  1  0.504417  0.894739  0.434342  1
  H  H279  1  0.814887  0.539674  0.510640  1
  H  H280  1  0.480759  0.257943  0.496105  1
  H  H281  1  0.404632  0.940918  0.439701  1
  H  H282  1  0.356157  0.659626  0.400029  1
  H  H283  1  0.946808  0.397791  0.486851  1
  H  H284  1  0.852803  1.098395  0.443550  1
  H  H285  1  0.850077  0.803703  0.406184  1
  H  H286  1  0.673184  0.399271  0.513744  1
  H  H287  1  0.379639  1.097158  0.476186  1
  H  H288  1  0.294971  0.744197  0.431105  1
