# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65902084
_cell_length_b   27.24400103
_cell_length_c   53.53266229
_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   5336.47664976
_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  0.764748  0.723392  0.297689  1
  Al  Al2  1  0.747471  0.107945  0.331461  1
  Al  Al3  1  0.747897  0.489971  0.370360  1
  Al  Al4  1  0.741494  0.773998  0.336932  1
  Al  Al5  1  0.749070  0.007089  0.253109  1
  Al  Al6  1  0.675175  0.386110  0.291857  1
  Al  Al7  1  0.256067  0.850079  0.339515  1
  Al  Al8  1  0.245400  0.073632  0.257384  1
  Al  Al9  1  0.241968  0.466258  0.293025  1
  Al  Al10  1  0.247312  0.799447  0.299450  1
  Al  Al11  1  0.241602  0.182068  0.334659  1
  Al  Al12  1  0.167405  0.402846  0.259617  1
  Al  Al13  1  0.269554  0.737229  0.264739  1
  Al  Al14  1  0.247374  0.131363  0.294104  1
  Al  Al15  1  0.248434  0.513364  0.333576  1
  Al  Al16  1  0.772606  0.826615  0.376547  1
  Al  Al17  1  0.747241  0.052289  0.294072  1
  Al  Al18  1  0.753807  0.437004  0.330459  1
  Al  Al19  1  0.759363  0.877971  0.416991  1
  Al  Al20  1  0.751974  0.259816  0.452939  1
  Al  Al21  1  0.747107  0.643712  0.492211  1
  Al  Al22  1  0.761689  0.933720  0.456173  1
  Al  Al23  1  0.732195  0.156260  0.372242  1
  Al  Al24  1  0.739184  0.537885  0.411681  1
  Al  Al25  1  0.265706  0.008860  0.459548  1
  Al  Al26  1  0.250267  0.231887  0.375430  1
  Al  Al27  1  0.238420  0.613357  0.415268  1
  Al  Al28  1  0.259259  0.954911  0.419468  1
  Al  Al29  1  0.251267  0.337146  0.455319  1
  Al  Al30  1  0.246392  0.564416  0.374459  1
  Al  Al31  1  0.263689  0.901514  0.379762  1
  Al  Al32  1  0.257909  0.283584  0.415793  1
  Al  Al33  1  0.239377  0.668196  0.454562  1
  Al  Al34  1  0.748933  -0.014622  0.496711  1
  Al  Al35  1  0.765747  0.208911  0.412226  1
  Al  Al36  1  0.741656  0.592669  0.451549  1
  Al  Al37  1  0.753370  0.035732  0.537878  1
  Al  Al38  1  0.735525  0.418756  0.572900  1
  Al  Al39  1  0.730407  0.802368  0.612854  1
  Al  Al40  1  0.752165  0.091894  0.577361  1
  Al  Al41  1  0.754657  0.315890  0.491960  1
  Al  Al42  1  0.751604  0.698761  0.532299  1
  Al  Al43  1  0.256963  0.168423  0.579548  1
  Al  Al44  1  0.258518  0.391424  0.495321  1
  Al  Al45  1  0.258875  0.774453  0.535039  1
  Al  Al46  1  0.252151  0.111586  0.540558  1
  Al  Al47  1  0.235745  0.494287  0.576200  1
  Al  Al48  1  0.248848  0.718775  0.495489  1
  Al  Al49  1  0.242875  0.059599  0.500388  1
  Al  Al50  1  0.233382  0.442878  0.535909  1
  Al  Al51  1  0.229648  0.826421  0.575302  1
  Al  Al52  1  0.741198  0.145875  0.616589  1
  Al  Al53  1  0.746901  0.367749  0.532232  1
  Al  Al54  1  0.747328  0.751127  0.572446  1
  Al  Al55  1  0.733312  0.195164  0.657802  1
  Al  Al56  1  0.732487  0.577049  0.692023  1
  Al  Al57  1  0.649927  0.980766  0.721835  1
  Al  Al58  1  0.750767  0.243545  0.698828  1
  Al  Al59  1  0.734084  0.471143  0.613102  1
  Al  Al60  1  0.738824  0.854735  0.653276  1
  Al  Al61  1  0.289090  0.322797  0.698545  1
  Al  Al62  1  0.234903  0.547290  0.615563  1
  Al  Al63  1  0.240946  0.930238  0.654916  1
  Al  Al64  1  0.235795  0.268849  0.661320  1
  Al  Al65  1  0.234463  0.644308  0.695395  1
  Al  Al66  1  0.235018  0.876844  0.615850  1
  Al  Al67  1  0.224797  0.220706  0.620027  1
  Al  Al68  1  0.233979  0.599470  0.654719  1
  Al  Al69  1  0.152627  -0.010062  0.689070  1
  Al  Al70  1  0.799854  0.311904  0.730775  1
  Al  Al71  1  0.735288  0.523717  0.653100  1
  Al  Al72  1  0.713049  0.908891  0.692663  1
  H  H73  1  0.230606  0.722439  0.342677  1
  H  H74  1  0.248377  0.970208  0.236171  1
  H  H75  1  0.543959  0.304032  0.292819  1
  H  H76  1  0.734175  0.824487  0.274606  1
  H  H77  1  0.733690  0.215172  0.312000  1
  H  H78  1  0.669358  0.359191  0.251035  1
  H  H79  1  0.583830  0.676852  0.331187  1
  H  H80  1  0.260815  0.012834  0.226317  1
  H  H81  1  0.177027  0.335888  0.281585  1
  H  H82  1  0.750352  -0.004012  0.326203  1
  H  H83  1  0.738018  0.222478  0.228794  1
  H  H84  1  0.767178  0.613703  0.277198  1
  H  H85  1  0.102502  0.505450  0.255422  1
  H  H86  1  0.746773  0.931533  0.269147  1
  H  H87  1  0.782019  0.353149  0.330052  1
  H  H88  1  0.272606  0.688559  0.242625  1
  H  H89  1  0.248502  -0.000895  0.280886  1
  H  H90  1  0.254457  0.380436  0.324076  1
  H  H91  1  0.751928  0.848267  0.312249  1
  H  H92  1  0.750138  0.231332  0.348070  1
  H  H93  1  0.657136  0.451868  0.257832  1
  H  H94  1  0.251159  0.912134  0.311320  1
  H  H95  1  1.017200  0.088704  0.217234  1
  H  H96  1  0.275970  0.529914  0.265544  1
  H  H97  1  0.265209  0.675014  0.290392  1
  H  H98  1  0.250236  0.052255  0.323499  1
  H  H99  1  0.566138  0.253246  0.231207  1
  H  H100  1  0.768535  0.635393  0.262832  1
  H  H101  1  0.749391  0.974453  0.309695  1
  H  H102  1  0.750032  0.370751  0.356635  1
  H  H103  1  0.793597  0.656507  0.320936  1
  H  H104  1  0.792872  0.048237  0.359566  1
  H  H105  1  0.807899  0.250055  0.241919  1
  H  H106  1  0.759425  0.902171  0.350754  1
  H  H107  1  0.743728  0.121341  0.251664  1
  H  H108  1  0.745945  0.517177  0.302793  1
  H  H109  1  0.779323  0.750543  0.244692  1
  H  H110  1  0.745061  0.182348  0.288373  1
  H  H111  1  0.748352  0.562784  0.344680  1
  H  H112  1  0.350892  0.814813  0.259499  1
  H  H113  1  0.338414  0.200229  0.269946  1
  H  H114  1  0.255474  0.596523  0.334981  1
  H  H115  1  0.249422  0.932938  0.339111  1
  H  H116  1  0.268941  0.106617  0.219092  1
  H  H117  1  0.276784  0.551874  0.294761  1
  H  H118  1  0.256452  0.971971  0.357694  1
  H  H119  1  0.237487  0.175865  0.256221  1
  H  H120  1  0.251258  0.584579  0.311376  1
  H  H121  1  0.737819  0.925017  0.250280  1
  H  H122  1  0.703144  0.310348  0.309477  1
  H  H123  1  0.890938  0.714371  0.364481  1
  H  H124  1  0.243208  0.882963  0.295933  1
  H  H125  1  0.219111  0.266060  0.334903  1
  H  H126  1  0.163927  0.412915  0.227378  1
  H  H127  1  0.258906  0.933733  0.483810  1
  H  H128  1  0.223079  0.107424  0.381006  1
  H  H129  1  0.243087  0.496509  0.427390  1
  H  H130  1  0.758879  0.006879  0.410160  1
  H  H131  1  0.745961  0.389991  0.445822  1
  H  H132  1  0.749176  0.616915  0.366760  1
  H  H133  1  0.262053  0.882635  0.446005  1
  H  H134  1  0.540222  0.069612  0.366770  1
  H  H135  1  0.472357  0.457911  0.405106  1
  H  H136  1  0.583426  0.181074  0.463689  1
  H  H137  1  0.761889  0.403489  0.370539  1
  H  H138  1  0.594927  0.798700  0.426986  1
  H  H139  1  0.702759  0.739604  0.376456  1
  H  H140  1  0.681660  0.123614  0.412410  1
  H  H141  1  0.656582  0.508716  0.452222  1
  H  H142  1  0.290817  0.778599  0.383667  1
  H  H143  1  0.282217  0.162914  0.420740  1
  H  H144  1  0.245884  0.552513  0.465300  1
  H  H145  1  0.777375  0.044547  0.440629  1
  H  H146  1  0.762507  0.424727  0.476106  1
  H  H147  1  0.734257  0.648500  0.396119  1
  H  H148  1  0.136889  0.083738  0.443974  1
  H  H149  1  0.266388  0.298093  0.350264  1
  H  H150  1  0.101196  0.696121  0.412889  1
  H  H151  1  0.254939  0.826246  0.425262  1
  H  H152  1  0.246750  0.208412  0.462440  1
  H  H153  1  0.249055  0.439771  0.359953  1
  H  H154  1  0.872226  0.791670  0.414934  1
  H  H155  1  0.853379  0.173993  0.451032  1
  H  H156  1  0.836574  0.558371  0.490893  1
  H  H157  1  0.766580  0.850081  0.457901  1
  H  H158  1  0.761881  0.232801  0.494102  1
  H  H159  1  0.811556  0.451779  0.407327  1
  H  H160  1  0.725218  0.092943  0.479951  1
  H  H161  1  0.755059  0.284063  0.386820  1
  H  H162  1  0.727964  0.704179  0.433824  1
  H  H163  1  0.760986  0.950475  0.390816  1
  H  H164  1  0.755924  0.332524  0.426823  1
  H  H165  1  0.745015  0.718583  0.467815  1
  H  H166  1  0.257451  -0.013535  0.378624  1
  H  H167  1  0.235836  0.369534  0.414445  1
  H  H168  1  0.258138  0.787922  0.471280  1
  H  H169  1  0.317562  0.094790  0.461008  1
  H  H170  1  0.249773  0.316117  0.375409  1
  H  H171  1  0.394841  0.712399  0.418649  1
  H  H172  1  0.205826  0.144616  0.500479  1
  H  H173  1  0.260071  0.354689  0.393810  1
  H  H174  1  0.167392  0.752946  0.456705  1
  H  H175  1  0.883623  0.098906  0.400702  1
  H  H176  1  0.900961  0.484749  0.441807  1
  H  H177  1  0.768550  0.865381  0.480627  1
  H  H178  1  0.403498  0.033740  0.419481  1
  H  H179  1  0.392761  0.416042  0.454960  1
  H  H180  1  0.370591  0.644506  0.376835  1
  H  H181  1  0.247619  0.094398  0.605838  1
  H  H182  1  0.253362  0.316523  0.519589  1
  H  H183  1  0.249763  0.700432  0.560038  1
  H  H184  1  0.753979  0.163107  0.550231  1
  H  H185  1  0.736797  0.547111  0.587187  1
  H  H186  1  0.753037  0.770012  0.505590  1
  H  H187  1  0.252261  0.040854  0.567855  1
  H  H188  1  0.254914  0.264829  0.481948  1
  H  H189  1  0.249901  0.647645  0.522283  1
  H  H190  1  0.639844  0.356012  0.600075  1
  H  H191  1  0.613637  0.568043  0.507124  1
  H  H192  1  0.663892  0.960191  0.554202  1
  H  H193  1  0.717108  0.900428  0.495849  1
  H  H194  1  0.738350  0.282886  0.532491  1
  H  H195  1  0.753257  0.666330  0.573263  1
  H  H196  1  0.236191  0.952087  0.516517  1
  H  H197  1  0.244232  0.335718  0.553196  1
  H  H198  1  0.251750  0.722751  0.594746  1
  H  H199  1  0.776741  0.216731  0.568836  1
  H  H200  1  0.733773  0.598758  0.626228  1
  H  H201  1  0.776816  0.822567  0.525243  1
  H  H202  1  0.164012  0.249642  0.569748  1
  H  H203  1  0.117921  0.469011  0.484631  1
  H  H204  1  0.199616  0.856318  0.523088  1
  H  H205  1  0.260822  -0.012312  0.548458  1
  H  H206  1  0.237811  0.371081  0.582699  1
  H  H207  1  0.248238  0.594035  0.501904  1
  H  H208  1  0.835974  0.949164  0.536136  1
  H  H209  1  0.855200  0.337693  0.570907  1
  H  H210  1  0.722671  0.723442  0.611168  1
  H  H211  1  0.756964  0.009381  0.579641  1
  H  H212  1  0.732109  0.386648  0.613999  1
  H  H213  1  0.751665  0.616434  0.533347  1
  H  H214  1  0.696385  0.260486  0.601935  1
  H  H215  1  0.720026  0.475542  0.515042  1
  H  H216  1  0.710621  0.863252  0.556148  1
  H  H217  1  0.749978  0.110499  0.512996  1
  H  H218  1  0.735525  0.494507  0.548635  1
  H  H219  1  0.733840  0.878016  0.588188  1
  H  H220  1  0.258143  0.179146  0.515301  1
  H  H221  1  0.243430  0.562813  0.553200  1
  H  H222  1  0.244512  0.948143  0.594070  1
  H  H223  1  0.322597  0.269520  0.585497  1
  H  H224  1  0.358536  0.480384  0.497861  1
  H  H225  1  0.319622  0.875244  0.539905  1
  H  H226  1  0.161766  0.309006  0.624642  1
  H  H227  1  0.173180  0.528613  0.537604  1
  H  H228  1  0.178717  0.913090  0.578529  1
  H  H229  1  0.762157  0.248707  0.517077  1
  H  H230  1  0.750165  0.633119  0.557644  1
  H  H231  1  0.751918  0.026437  0.603235  1
  H  H232  1  0.277509  0.194643  0.537902  1
  H  H233  1  0.254442  0.579264  0.577071  1
  H  H234  1  0.280281  0.802517  0.493671  1
  H  H235  1  0.317416  0.300035  0.751631  1
  H  H236  1  0.234744  0.474700  0.642062  1
  H  H237  1  0.218864  0.857019  0.699141  1
  H  H238  1  0.557128  0.344747  0.661122  1
  H  H239  1  0.637317  0.765580  0.740890  1
  H  H240  1  0.738822  0.927806  0.626461  1
  H  H241  1  0.246208  0.224298  0.722463  1
  H  H242  1  0.231720  0.422860  0.620847  1
  H  H243  1  0.240291  0.823315  0.674394  1
  H  H244  1  0.627547  0.598741  0.733806  1
  H  H245  1  0.738994  0.769482  0.653927  1
  H  H246  1  0.629101  0.157198  0.698137  1
  H  H247  1  0.731818  0.060924  0.618332  1
  H  H248  1  0.733895  0.453921  0.675332  1
  H  H249  1  0.731957  0.875517  0.732343  1
  H  H250  1  0.238028  0.143182  0.644597  1
  H  H251  1  0.237558  0.524052  0.681849  1
  H  H252  1  0.388296  0.913488  0.731151  1
  H  H253  1  0.771183  0.372137  0.701388  1
  H  H254  1  0.562103  0.790967  0.754871  1
  H  H255  1  0.748405  -0.012062  0.654592  1
  H  H256  1  0.192589  0.380487  0.731452  1
  H  H257  1  0.230119  0.637226  0.616055  1
  H  H258  1  0.219395  0.048643  0.658556  1
  H  H259  1  0.235064  0.167693  0.681111  1
  H  H260  1  0.227714  0.576671  0.718513  1
  H  H261  1  0.227971  0.772951  0.633829  1
  H  H262  1  0.730690  0.116891  0.655179  1
  H  H263  1  0.844396  0.496202  0.692067  1
  H  H264  1  0.139869  -0.005136  0.741353  1
  H  H265  1  0.760286  0.166334  0.715557  1
  H  H266  1  0.721962  0.637668  0.734369  1
  H  H267  1  0.735973  0.784085  0.673733  1
  H  H268  1  0.973956  0.380517  0.746016  1
  H  H269  1  0.734106  0.651480  0.666833  1
  H  H270  1  0.662236  0.040427  0.694800  1
  H  H271  1  0.730706  0.271053  0.634162  1
  H  H272  1  0.738248  0.673802  0.713239  1
  H  H273  1  0.631509  0.059965  0.740926  1
  H  H274  1  0.206431  0.340757  0.640657  1
  H  H275  1  0.237427  0.724862  0.693407  1
  H  H276  1  0.551775  0.096785  0.747936  1
  H  H277  1  0.343168  0.475551  0.723799  1
  H  H278  1  0.230675  0.665618  0.631939  1
  H  H279  1  0.236444  0.067283  0.676131  1
  H  H280  1  0.418336  0.507027  0.729907  1
  H  H281  1  0.236408  0.714924  0.674668  1
  H  H282  1  0.381695  0.085461  0.733481  1
  H  H283  1  0.733144  0.438496  0.654757  1
  H  H284  1  0.860172  0.848984  0.720021  1
  H  H285  1  0.841943  0.239386  0.740883  1
  H  H286  1  0.245871  0.369724  0.666032  1
  H  H287  1  0.386949  0.785026  0.739497  1
  H  H288  1  0.255226  0.964377  0.616939  1
