# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72919610
_cell_length_b   18.62364171
_cell_length_c   49.39681075
_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   'Al84 H252'
_cell_volume   7110.46239431
_cell_formula_units_Z   84
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  0.592778  0.938000  0.293784  1
  Al  Al2  1  0.609077  0.408532  0.331060  1
  Al  Al3  1  0.933019  0.940640  0.298474  1
  Al  Al4  1  0.939600  0.407500  0.335921  1
  Al  Al5  1  0.098585  0.817397  0.298754  1
  Al  Al6  1  0.103558  0.378349  0.290188  1
  Al  Al7  1  0.765563  0.813101  0.302372  1
  Al  Al8  1  0.776714  0.347960  0.290987  1
  Al  Al9  1  0.429543  0.811745  0.303489  1
  Al  Al10  1  0.431225  0.345805  0.292061  1
  Al  Al11  1  0.269127  0.938376  0.309884  1
  Al  Al12  1  0.276687  0.405124  0.335500  1
  Al  Al13  1  0.603203  0.889868  0.345206  1
  Al  Al14  1  0.593165  0.330060  0.377769  1
  Al  Al15  1  0.941602  0.876959  0.348077  1
  Al  Al16  1  0.926957  0.324114  0.380960  1
  Al  Al17  1  0.104839  0.738319  0.346150  1
  Al  Al18  1  0.102991  0.270536  0.325771  1
  Al  Al19  1  0.770483  0.735197  0.348968  1
  Al  Al20  1  0.771106  0.258643  0.333845  1
  Al  Al21  1  0.437288  0.734700  0.350102  1
  Al  Al22  1  0.433718  0.255929  0.334244  1
  Al  Al23  1  0.275841  0.868776  0.357067  1
  Al  Al24  1  0.260179  0.323480  0.381066  1
  Al  Al25  1  0.598199  0.787697  0.394958  1
  Al  Al26  1  0.590776  0.219954  0.431311  1
  Al  Al27  1  0.933520  0.784528  0.395295  1
  Al  Al28  1  0.926026  0.219725  0.431817  1
  Al  Al29  1  0.093973  0.655595  0.408711  1
  Al  Al30  1  0.093955  0.191721  0.380978  1
  Al  Al31  1  0.762647  0.655983  0.407712  1
  Al  Al32  1  0.761298  0.188584  0.384624  1
  Al  Al33  1  0.430693  0.655246  0.409502  1
  Al  Al34  1  0.426426  0.186753  0.383956  1
  Al  Al35  1  0.264630  0.779493  0.400877  1
  Al  Al36  1  0.256989  0.219217  0.431194  1
  Al  Al37  1  0.595555  0.633993  0.457657  1
  Al  Al38  1  0.588699  0.070333  0.495109  1
  Al  Al39  1  0.928874  0.634918  0.457668  1
  Al  Al40  1  0.922305  0.068466  0.495783  1
  Al  Al41  1  0.093178  0.523148  0.481517  1
  Al  Al42  1  0.088899  0.096655  0.447400  1
  Al  Al43  1  0.760718  0.522586  0.480929  1
  Al  Al44  1  0.755875  0.093132  0.446407  1
  Al  Al45  1  0.426755  0.522648  0.480923  1
  Al  Al46  1  0.422432  0.094363  0.446925  1
  Al  Al47  1  0.260808  0.634706  0.457334  1
  Al  Al48  1  0.253196  0.066388  0.495790  1
  Al  Al49  1  0.591222  0.507555  0.529738  1
  Al  Al50  1  0.598082  -0.019603  0.554865  1
  Al  Al51  1  0.924578  0.508601  0.530710  1
  Al  Al52  1  0.928707  0.965730  0.562062  1
  Al  Al53  1  0.090752  0.380585  0.539695  1
  Al  Al54  1  0.089815  0.940128  0.509359  1
  Al  Al55  1  0.757984  0.382174  0.542659  1
  Al  Al56  1  0.758526  0.944269  0.508154  1
  Al  Al57  1  0.424586  0.377871  0.541964  1
  Al  Al58  1  0.424883  0.942520  0.508087  1
  Al  Al59  1  0.258975  0.506387  0.530216  1
  Al  Al60  1  0.262151  -0.024933  0.555915  1
  Al  Al61  1  0.590703  0.426224  0.591093  1
  Al  Al62  1  0.586564  0.905887  0.602609  1
  Al  Al63  1  0.925753  0.428901  0.591117  1
  Al  Al64  1  0.913192  0.888636  0.617345  1
  Al  Al65  1  0.096350  0.294357  0.588018  1
  Al  Al66  1  0.092522  0.836087  0.555796  1
  Al  Al67  1  0.763721  0.286312  0.591756  1
  Al  Al68  1  0.758522  0.836478  0.559428  1
  Al  Al69  1  0.429526  0.288041  0.590906  1
  Al  Al70  1  0.425721  0.831015  0.559137  1
  Al  Al71  1  0.258076  0.433805  0.587399  1
  Al  Al72  1  0.244020  0.899327  0.604138  1
  Al  Al73  1  0.588797  0.355837  0.639699  1
  Al  Al74  1  0.614011  0.827316  0.647496  1
  Al  Al75  1  0.920992  0.356116  0.639558  1
  Al  Al76  1  0.934294  0.775111  0.650548  1
  Al  Al77  1  0.087740  0.231070  0.637594  1
  Al  Al78  1  0.101153  0.760079  0.603268  1
  Al  Al79  1  0.755339  0.229401  0.642095  1
  Al  Al80  1  0.763197  0.755004  0.605263  1
  Al  Al81  1  0.420108  0.230785  0.641488  1
  Al  Al82  1  0.433623  0.757220  0.609113  1
  Al  Al83  1  0.254595  0.359358  0.635951  1
  Al  Al84  1  0.259769  0.815372  0.648747  1
  H  H85  1  0.956765  0.069521  0.252486  1
  H  H86  1  1.035039  0.481476  0.270895  1
  H  H87  1  0.916542  0.750380  0.270144  1
  H  H88  1  0.963840  0.337427  0.253571  1
  H  H89  1  0.927843  0.014129  0.256190  1
  H  H90  1  0.906120  0.457177  0.271707  1
  H  H91  1  0.547828  0.672626  0.231721  1
  H  H92  1  0.512469  0.057106  0.284162  1
  H  H93  1  0.103570  0.039605  0.300371  1
  H  H94  1  1.053476  0.756578  0.246728  1
  H  H95  1  0.168611  0.933211  0.268348  1
  H  H96  1  0.320002  0.460330  0.293192  1
  H  H97  1  0.131769  0.697379  0.300292  1
  H  H98  1  0.094244  0.360752  0.246330  1
  H  H99  1  0.293040  0.846796  0.264546  1
  H  H100  1  0.209527  0.267855  0.280166  1
  H  H101  1  0.606871  -0.023417  0.249405  1
  H  H102  1  0.596212  0.446464  0.283878  1
  H  H103  1  0.387526  0.031042  0.284619  1
  H  H104  1  0.483291  0.653737  0.249187  1
  H  H105  1  0.718076  0.044692  0.290864  1
  H  H106  1  0.619519  0.648469  0.247423  1
  H  H107  1  0.267569  0.727393  0.283622  1
  H  H108  1  0.276205  0.378719  0.256323  1
  H  H109  1  0.591138  0.779832  0.265989  1
  H  H110  1  0.600801  0.405951  0.261384  1
  H  H111  1  0.783405  0.886471  0.263673  1
  H  H112  1  0.681419  0.273727  0.257986  1
  H  H113  1  0.474436  0.813481  0.257257  1
  H  H114  1  0.415460  0.229306  0.286817  1
  H  H115  1  0.492597  0.948721  0.250097  1
  H  H116  1  0.588947  0.317451  0.254197  1
  H  H117  1  0.946937  0.725291  0.247177  1
  H  H118  1  1.021609  0.056771  0.271511  1
  H  H119  1  0.986158  0.880196  0.260969  1
  H  H120  1  0.910611  0.238030  0.290289  1
  H  H121  1  0.079076  0.022350  0.325211  1
  H  H122  1  0.117687  0.498671  0.352980  1
  H  H123  1  0.830472  0.619941  0.360482  1
  H  H124  1  0.933165  0.179404  0.307998  1
  H  H125  1  0.775796  0.032182  0.312449  1
  H  H126  1  0.767155  0.474951  0.361218  1
  H  H127  1  0.564093  0.526433  0.323394  1
  H  H128  1  0.620959  0.008273  0.359130  1
  H  H129  1  0.098629  0.961344  0.374371  1
  H  H130  1  0.107494  0.507161  0.324758  1
  H  H131  1  0.239518  -0.007246  0.350299  1
  H  H132  1  0.128010  0.441836  0.373501  1
  H  H133  1  1.050868  0.627378  0.362835  1
  H  H134  1  1.028468  0.154514  0.335931  1
  H  H135  1  0.281059  0.646171  0.326145  1
  H  H136  1  0.263993  0.107055  0.360843  1
  H  H137  1  0.495947  0.003203  0.329633  1
  H  H138  1  0.460742  0.448138  0.368579  1
  H  H139  1  0.423443  -0.022149  0.363065  1
  H  H140  1  0.437682  0.513605  0.333487  1
  H  H141  1  0.786708  -0.014783  0.357288  1
  H  H142  1  0.777650  0.506914  0.316967  1
  H  H143  1  0.269451  0.646534  0.368501  1
  H  H144  1  0.269289  0.174184  0.313939  1
  H  H145  1  0.600867  0.634276  0.353902  1
  H  H146  1  0.599792  0.205511  0.298931  1
  H  H147  1  0.782115  0.665143  0.310312  1
  H  H148  1  0.705576  0.137210  0.343233  1
  H  H149  1  0.418782  0.648672  0.316857  1
  H  H150  1  0.361770  0.136215  0.339959  1
  H  H151  1  0.597289  0.707877  0.309074  1
  H  H152  1  0.608326  0.157026  0.319813  1
  H  H153  1  0.923727  0.524179  0.317754  1
  H  H154  1  0.948757  -0.015051  0.370778  1
  H  H155  1  0.938390  0.669385  0.316417  1
  H  H156  1  0.926357  0.115423  0.357505  1
  H  H157  1  0.089604  0.888062  0.404221  1
  H  H158  1  0.094960  0.319236  0.448782  1
  H  H159  1  0.762289  0.550297  0.434057  1
  H  H160  1  0.773663  0.075834  0.399737  1
  H  H161  1  0.769922  0.888909  0.386227  1
  H  H162  1  0.811188  0.328879  0.422994  1
  H  H163  1  0.593584  0.423909  0.405592  1
  H  H164  1  0.595877  0.865865  0.430456  1
  H  H165  1  0.094766  0.844637  0.430637  1
  H  H166  1  0.089793  0.402609  0.408266  1
  H  H167  1  0.334511  0.897139  0.401087  1
  H  H168  1  0.219487  0.340145  0.425669  1
  H  H169  1  0.094501  0.547757  0.434767  1
  H  H170  1  0.097739  0.084466  0.401163  1
  H  H171  1  0.256392  0.552820  0.400153  1
  H  H172  1  0.247450  0.000574  0.431864  1
  H  H173  1  0.544711  0.911574  0.389297  1
  H  H174  1  0.550231  0.338687  0.422508  1
  H  H175  1  0.435977  0.853552  0.426948  1
  H  H176  1  0.418910  0.420392  0.397829  1
  H  H177  1  0.766829  0.857873  0.424099  1
  H  H178  1  0.761681  0.428457  0.392001  1
  H  H179  1  0.427669  0.548816  0.434216  1
  H  H180  1  0.438835  0.074153  0.400443  1
  H  H181  1  0.598157  0.552328  0.406890  1
  H  H182  1  0.598253  0.096458  0.369272  1
  H  H183  1  0.860307  0.560429  0.379640  1
  H  H184  1  0.778977  0.002816  0.414639  1
  H  H185  1  0.340160  0.568893  0.379054  1
  H  H186  1  0.361731  0.013103  0.413447  1
  H  H187  1  0.562842  0.581143  0.380304  1
  H  H188  1  0.589616  0.007063  0.425790  1
  H  H189  1  0.947779  0.431655  0.402730  1
  H  H190  1  0.944817  0.873060  0.428667  1
  H  H191  1  0.934436  0.553430  0.402138  1
  H  H192  1  0.931534  0.013220  0.423012  1
  H  H193  1  0.107512  0.739788  0.464595  1
  H  H194  1  0.097426  0.171936  0.503430  1
  H  H195  1  0.850240  0.414394  0.499284  1
  H  H196  1  0.815096  -0.019865  0.464341  1
  H  H197  1  0.911170  0.740325  0.437033  1
  H  H198  1  0.909539  0.175692  0.473912  1
  H  H199  1  0.559329  0.309413  0.462484  1
  H  H200  1  0.571186  0.736548  0.482865  1
  H  H201  1  0.098983  0.699482  0.487921  1
  H  H202  1  0.091614  0.268438  0.467051  1
  H  H203  1  0.303324  0.752403  0.445693  1
  H  H204  1  0.263960  0.176742  0.474752  1
  H  H205  1  0.087190  0.402729  0.493022  1
  H  H206  1  1.069078  -0.014931  0.466655  1
  H  H207  1  0.254600  0.450466  0.453613  1
  H  H208  1  0.257135  0.882007  0.474930  1
  H  H209  1  0.610204  0.739795  0.436728  1
  H  H210  1  0.589775  0.178147  0.473809  1
  H  H211  1  0.425039  0.715297  0.480828  1
  H  H212  1  0.417283  0.288731  0.460482  1
  H  H213  1  0.757811  0.716777  0.481839  1
  H  H214  1  0.756851  0.291311  0.459899  1
  H  H215  1  0.343888  0.413192  0.498840  1
  H  H216  1  0.362108  -0.020544  0.464093  1
  H  H217  1  0.596047  0.422463  0.493014  1
  H  H218  1  0.583279  -0.009767  0.455939  1
  H  H219  1  0.781153  0.433993  0.449766  1
  H  H220  1  0.770109  0.855994  0.475759  1
  H  H221  1  0.402622  0.432216  0.450649  1
  H  H222  1  0.391364  0.853900  0.477332  1
  H  H223  1  0.593744  0.446932  0.455618  1
  H  H224  1  0.592215  0.875486  0.480125  1
  H  H225  1  0.914711  0.309574  0.463447  1
  H  H226  1  0.910489  0.728944  0.486703  1
  H  H227  1  0.930681  0.448519  0.453906  1
  H  H228  1  0.919578  0.870328  0.479582  1
  H  H229  1  0.096481  0.613376  0.528669  1
  H  H230  1  0.087451  0.064636  0.571525  1
  H  H231  1  0.922367  0.278762  0.550143  1
  H  H232  1  0.909489  0.839625  0.518081  1
  H  H233  1  0.918314  0.610726  0.504020  1
  H  H234  1  0.817490  0.062450  0.540858  1
  H  H235  1  0.574221  0.167759  0.522747  1
  H  H236  1  0.534689  0.601636  0.558204  1
  H  H237  1  0.098075  0.585312  0.555658  1
  H  H238  1  0.086841  0.132628  0.527659  1
  H  H239  1  0.268379  0.612412  0.503627  1
  H  H240  1  0.207203  0.088287  0.543609  1
  H  H241  1  0.147261  0.258401  0.544835  1
  H  H242  1  0.097905  0.815697  0.509243  1
  H  H243  1  0.256958  0.314986  0.508828  1
  H  H244  1  0.248442  0.740309  0.536943  1
  H  H245  1  0.594061  0.612309  0.503532  1
  H  H246  1  0.522482  0.089013  0.540311  1
  H  H247  1  0.416032  0.605341  0.540790  1
  H  H248  1  0.416136  0.152839  0.515935  1
  H  H249  1  0.757856  0.605786  0.542119  1
  H  H250  1  0.756543  0.159383  0.516400  1
  H  H251  1  0.353487  0.256133  0.547204  1
  H  H252  1  0.275701  0.837973  0.517697  1
  H  H253  1  0.603104  0.277605  0.551958  1
  H  H254  1  0.593159  0.842183  0.519082  1
  H  H255  1  0.754795  0.295384  0.509260  1
  H  H256  1  0.757071  0.733128  0.533261  1
  H  H257  1  0.395411  0.287805  0.510647  1
  H  H258  1  0.415858  0.732314  0.529968  1
  H  H259  1  0.590850  0.307570  0.513820  1
  H  H260  1  0.569865  0.728731  0.534913  1
  H  H261  1  0.916967  0.168057  0.522621  1
  H  H262  1  0.874747  0.601683  0.561091  1
  H  H263  1  0.915314  0.304422  0.514858  1
  H  H264  1  0.907221  0.739009  0.540909  1
  H  H265  1  0.092562  0.532502  0.600267  1
  H  H266  1  0.110743  0.956610  0.642689  1
  H  H267  1  0.913977  0.146168  0.617047  1
  H  H268  1  0.928200  0.694120  0.575937  1
  H  H269  1  0.820626  0.532275  0.574566  1
  H  H270  1  0.726002  -0.020404  0.633500  1
  H  H271  1  0.596879  0.055323  0.591533  1
  H  H272  1  0.567100  0.509880  0.625640  1
  H  H273  1  0.100006  0.493018  0.622039  1
  H  H274  1  0.114134  0.011499  0.595717  1
  H  H275  1  0.235308  0.548558  0.574945  1
  H  H276  1  0.314810  0.014297  0.608051  1
  H  H277  1  1.061707  0.124081  0.620101  1
  H  H278  1  0.172708  0.713392  0.562311  1
  H  H279  1  0.255446  0.183779  0.585141  1
  H  H280  1  0.251049  0.652688  0.614660  1
  H  H281  1  0.559249  0.538296  0.575320  1
  H  H282  1  0.572875  -0.015486  0.638115  1
  H  H283  1  0.415638  0.505915  0.616218  1
  H  H284  1  0.419608  0.049914  0.583665  1
  H  H285  1  0.751258  0.501741  0.619150  1
  H  H286  1  0.764154  0.046155  0.586801  1
  H  H287  1  0.264856  0.151460  0.615905  1
  H  H288  1  0.292681  0.679466  0.582503  1
  H  H289  1  0.588697  0.184160  0.607899  1
  H  H290  1  0.592825  0.728459  0.569884  1
  H  H291  1  0.787692  0.175699  0.570500  1
  H  H292  1  0.720676  0.633436  0.605175  1
  H  H293  1  0.383076  0.183931  0.568363  1
  H  H294  1  0.345697  0.654078  0.632050  1
  H  H295  1  0.598026  0.190555  0.574713  1
  H  H296  1  0.584145  0.647654  0.607354  1
  H  H297  1  0.892045  0.006280  0.607668  1
  H  H298  1  0.891159  0.477344  0.635226  1
  H  H299  1  0.935554  0.189828  0.576591  1
  H  H300  1  0.943068  0.673724  0.626068  1
  H  H301  1  0.094549  0.427447  0.668086  1
  H  H302  1  0.133876  0.748964  0.682143  1
  H  H303  1  0.942892  0.190694  0.675780  1
  H  H304  1  0.866446  0.668066  0.673071  1
  H  H305  1  0.748625  0.438654  0.666768  1
  H  H306  1  0.771265  0.789956  0.683184  1
  H  H307  1  0.581654  0.904290  0.683364  1
  H  H308  1  0.518923  0.321245  0.683361  1
  H  H309  1  0.104329  0.310286  0.674201  1
  H  H310  1  0.127451  0.848337  0.688485  1
  H  H311  1  0.215054  0.458203  0.663645  1
  H  H312  1  0.228452  0.884779  0.684921  1
  H  H313  1  0.241432  0.243070  0.676151  1
  H  H314  1  0.159015  0.705594  0.663878  1
  H  H315  1  0.244794  0.146360  0.664203  1
  H  H316  1  0.407814  0.485988  0.709241  1
  H  H317  1  0.413766  0.437021  0.659381  1
  H  H318  1  0.446042  0.789823  0.682957  1
  H  H319  1  0.407747  0.363944  0.677886  1
  H  H320  1  0.415344  0.921215  0.643363  1
  H  H321  1  0.761256  0.308618  0.677148  1
  H  H322  1  0.711205  0.910200  0.678307  1
  H  H323  1  0.519198  0.187937  0.684041  1
  H  H324  1  0.464753  0.736703  0.669951  1
  H  H325  1  0.651328  0.195541  0.686057  1
  H  H326  1  0.624457  0.706870  0.643419  1
  H  H327  1  0.712565  0.110862  0.650955  1
  H  H328  1  0.699529  0.439277  0.686078  1
  H  H329  1  0.331723  0.116059  0.651365  1
  H  H330  1  0.444181  0.444033  0.722118  1
  H  H331  1  0.592731  0.124280  0.640406  1
  H  H332  1  0.538547  0.466158  0.708524  1
  H  H333  1  0.991510  0.941263  0.656443  1
  H  H334  1  0.918195  0.325737  0.684378  1
  H  H335  1  0.917015  0.141862  0.662775  1
  H  H336  1  0.820471  0.707563  0.685807  1
