# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.51144774
_cell_length_b   10.28674300
_cell_length_c   54.62666157
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.54339665
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH3
_chemical_formula_sum   'Al90 H270'
_cell_volume   7278.1973526
_cell_formula_units_Z   90
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  0.992651  0.763479  0.299398  1
  Al  Al2  1  0.712519  0.725618  0.314314  1
  Al  Al3  1  0.506222  0.550576  0.324474  1
  Al  Al4  1  0.141127  0.216177  0.323534  1
  Al  Al5  1  0.648305  0.478715  0.296638  1
  Al  Al6  1  0.337984  0.356376  0.311189  1
  Al  Al7  1  0.103000  0.946080  0.341106  1
  Al  Al8  1  0.495624  0.260138  0.305570  1
  Al  Al9  1  0.299540  0.073292  0.328479  1
  Al  Al10  1  0.834201  0.566242  0.312239  1
  Al  Al11  1  0.620270  0.383451  0.341086  1
  Al  Al12  1  0.418454  0.263564  0.353683  1
  Al  Al13  1  0.942390  0.735571  0.345670  1
  Al  Al14  1  0.383112  0.042444  0.285310  1
  Al  Al15  1  0.192965  0.892224  0.297001  1
  Al  Al16  1  0.046328  1.020308  0.292496  1
  Al  Al17  1  0.879542  0.924367  0.319339  1
  Al  Al18  1  0.238122  0.156158  0.282568  1
  Al  Al19  1  0.287316  0.418078  0.356671  1
  Al  Al20  1  0.011494  0.262736  0.393475  1
  Al  Al21  1  0.719278  0.143329  0.425265  1
  Al  Al22  1  0.390163  0.812629  0.423105  1
  Al  Al23  1  0.962322  0.076569  0.357480  1
  Al  Al24  1  0.668962  0.936291  0.392689  1
  Al  Al25  1  0.250639  0.588256  0.435519  1
  Al  Al26  1  0.816688  0.852390  0.371000  1
  Al  Al27  1  0.537452  0.707696  0.404512  1
  Al  Al28  1  0.163816  0.169411  0.371340  1
  Al  Al29  1  0.864314  0.042369  0.405410  1
  Al  Al30  1  0.582473  0.914483  0.437372  1
  Al  Al31  1  0.206306  0.380135  0.403777  1
  Al  Al32  1  0.748718  0.599193  0.357162  1
  Al  Al33  1  0.497173  0.499399  0.374907  1
  Al  Al34  1  0.341376  0.611559  0.390862  1
  Al  Al35  1  0.057834  0.480809  0.422578  1
  Al  Al36  1  0.610142  0.746313  0.356192  1
  Al  Al37  1  0.441871  1.029704  0.452807  1
  Al  Al38  1  0.153591  0.915232  0.481955  1
  Al  Al39  1  0.874315  0.797614  0.513920  1
  Al  Al40  1  0.538102  0.478130  0.511322  1
  Al  Al41  1  0.105749  0.698182  0.452057  1
  Al  Al42  1  0.818930  0.581849  0.483221  1
  Al  Al43  1  0.402315  0.247726  0.524812  1
  Al  Al44  1  0.962836  0.474013  0.465484  1
  Al  Al45  1  0.678949  0.354157  0.498926  1
  Al  Al46  1  0.298365  0.802155  0.466981  1
  Al  Al47  1  0.015981  0.687460  0.496326  1
  Al  Al48  1  0.732473  0.571462  0.527536  1
  Al  Al49  1  0.348638  1.026655  0.495858  1
  Al  Al50  1  0.914822  0.252553  0.437151  1
  Al  Al51  1  0.632877  0.132468  0.469972  1
  Al  Al52  1  0.489181  0.255385  0.481049  1
  Al  Al53  1  0.206858  0.140504  0.511347  1
  Al  Al54  1  0.766959  0.359907  0.455016  1
  Al  Al55  1  0.589346  0.679025  0.545526  1
  Al  Al56  1  0.315292  0.573078  0.575334  1
  Al  Al57  1  0.013598  0.436448  0.600703  1
  Al  Al58  1  0.678382  0.097371  0.604272  1
  Al  Al59  1  0.256612  0.362160  0.541877  1
  Al  Al60  1  0.976934  0.221754  0.574369  1
  Al  Al61  1  0.586881  0.857152  0.627076  1
  Al  Al62  1  0.124625  0.130094  0.555166  1
  Al  Al63  1  0.833557  0.997936  0.588493  1
  Al  Al64  1  0.449806  0.455706  0.556434  1
  Al  Al65  1  0.174943  0.345477  0.587489  1
  Al  Al66  1  0.910270  0.188481  0.623394  1
  Al  Al67  1  0.515487  0.642070  0.593723  1
  Al  Al68  1  0.068505  0.909242  0.526039  1
  Al  Al69  1  0.783858  0.789083  0.557930  1
  Al  Al70  1  0.631321  0.882666  0.576549  1
  Al  Al71  1  0.397356  0.803788  0.598913  1
  Al  Al72  1  0.925104  1.017047  0.543872  1
  Al  Al73  1  0.762945  0.322352  0.626447  1
  Al  Al74  1  0.529953  0.177180  0.662252  1
  Al  Al75  1  0.205306  0.927264  0.673463  1
  Al  Al76  1  0.032415  0.729078  0.667369  1
  Al  Al77  1  0.470413  0.034474  0.623673  1
  Al  Al78  1  0.268965  0.876484  0.630770  1
  Al  Al79  1  0.869399  0.530980  0.682594  1
  Al  Al80  1  0.409449  0.720612  0.647162  1
  Al  Al81  1  0.051722  0.498573  0.683306  1
  Al  Al82  1  0.689100  0.081989  0.653478  1
  Al  Al83  1  0.404857  0.939809  0.669162  1
  Al  Al84  1  0.224897  0.678587  0.669605  1
  Al  Al85  1  0.888667  0.284023  0.668642  1
  Al  Al86  1  0.264520  0.540517  0.622899  1
  Al  Al87  1  0.085023  0.378148  0.643966  1
  Al  Al88  1  0.921620  0.524860  0.637513  1
  Al  Al89  1  0.710692  0.331003  0.672063  1
  Al  Al90  1  0.113779  0.659146  0.625370  1
  H  H91  1  0.013664  0.218707  0.294306  1
  H  H92  1  0.777357  0.052684  0.330129  1
  H  H93  1  0.292524  0.211874  0.243451  1
  H  H94  1  0.993273  0.610657  0.267511  1
  H  H95  1  0.767463  0.351734  0.293319  1
  H  H96  1  0.547964  0.160060  0.340084  1
  H  H97  1  0.983937  0.242823  0.328804  1
  H  H98  1  0.532223  0.369987  0.268360  1
  H  H99  1  0.204186  0.359774  0.287927  1
  H  H100  1  0.210267  0.514754  0.326100  1
  H  H101  1  0.736550  0.657822  0.272260  1
  H  H102  1  0.456340  0.593597  0.284434  1
  H  H103  1  0.114760  0.098563  0.257092  1
  H  H104  1  0.808492  1.007881  0.286757  1
  H  H105  1  0.451108  0.118303  0.248633  1
  H  H106  1  0.900242  0.868135  0.276341  1
  H  H107  1  0.619616  0.871584  0.310994  1
  H  H108  1  0.258362  0.975071  0.257547  1
  H  H109  1  0.241782  0.856326  0.341315  1
  H  H110  1  0.592586  0.299194  0.270375  1
  H  H111  1  0.463771  0.037806  0.320544  1
  H  H112  1  0.928638  0.985629  0.250605  1
  H  H113  1  0.556373  0.042323  0.283729  1
  H  H114  1  0.314672  0.823473  0.319564  1
  H  H115  1  0.923714  0.643988  0.265323  1
  H  H116  1  0.579827  0.648694  0.287137  1
  H  H117  1  0.339986  0.569694  0.320956  1
  H  H118  1  0.079667  0.860279  0.265772  1
  H  H119  1  0.758483  0.903237  0.286189  1
  H  H120  1  0.513984  0.771538  0.321332  1
  H  H121  1  0.143597  0.432338  0.315631  1
  H  H122  1  0.716973  0.551443  0.262338  1
  H  H123  1  0.394262  0.497352  0.278951  1
  H  H124  1  0.121781  0.692212  0.314385  1
  H  H125  1  0.456120  1.019147  0.248403  1
  H  H126  1  0.291893  0.862700  0.264594  1
  H  H127  1  0.975894  0.538217  0.289590  1
  H  H128  1  0.797447  0.390654  0.338354  1
  H  H129  1  0.198011  0.713647  0.271014  1
  H  H130  1  0.941971  0.428639  0.304036  1
  H  H131  1  0.546805  0.576243  0.241151  1
  H  H132  1  0.245763  0.459348  0.244505  1
  H  H133  1  0.915627  0.888185  0.246453  1
  H  H134  1  0.510311  0.947194  0.278148  1
  H  H135  1  0.348391  0.828000  0.298707  1
  H  H136  1  0.968234  0.483508  0.321778  1
  H  H137  1  0.590628  0.663873  0.239683  1
  H  H138  1  0.176038  0.662698  0.287816  1
  H  H139  1  0.096033  0.237525  0.276785  1
  H  H140  1  0.864123  0.136696  0.324277  1
  H  H141  1  0.345481  0.285868  0.253760  1
  H  H142  1  0.784010  0.434690  0.277196  1
  H  H143  1  0.662682  0.261271  0.307748  1
  H  H144  1  0.187358  0.387179  0.240733  1
  H  H145  1  0.230203  0.740695  0.403482  1
  H  H146  1  0.950125  0.617139  0.430325  1
  H  H147  1  0.504413  0.857622  0.373580  1
  H  H148  1  0.299611  0.063319  0.371129  1
  H  H149  1  0.030844  0.039362  0.396453  1
  H  H150  1  0.743424  0.884663  0.430363  1
  H  H151  1  0.231543  0.854602  0.428688  1
  H  H152  1  0.791999  0.069871  0.366975  1
  H  H153  1  0.507653  0.966968  0.399365  1
  H  H154  1  0.378970  0.138946  0.424348  1
  H  H155  1  0.958508  0.397661  0.365427  1
  H  H156  1  0.660339  0.267045  0.397761  1
  H  H157  1  0.304577  0.750835  0.363574  1
  H  H158  1  0.049977  0.699435  0.411811  1
  H  H159  1  0.592121  0.919256  0.330922  1
  H  H160  1  0.160576  0.569639  0.388820  1
  H  H161  1  0.882193  0.453640  0.424386  1
  H  H162  1  0.431797  0.663373  0.353504  1
  H  H163  1  0.417269  0.592059  0.431324  1
  H  H164  1  0.998533  0.870975  0.378200  1
  H  H165  1  0.712177  0.736117  0.403985  1
  H  H166  1  0.097895  0.736559  0.362098  1
  H  H167  1  0.845675  0.672706  0.392965  1
  H  H168  1  0.575059  0.512799  0.414819  1
  H  H169  1  0.114677  0.371503  0.361423  1
  H  H170  1  0.842585  0.258489  0.398130  1
  H  H171  1  0.545457  0.115456  0.420455  1
  H  H172  1  0.243989  0.615323  0.357521  1
  H  H173  1  0.991842  0.474221  0.386003  1
  H  H174  1  0.691556  0.344328  0.417657  1
  H  H175  1  0.352053  1.010949  0.416462  1
  H  H176  1  0.923329  0.276029  0.357102  1
  H  H177  1  0.661203  0.142991  0.385662  1
  H  H178  1  0.382037  0.428407  0.409548  1
  H  H179  1  0.903207  0.603551  0.378731  1
  H  H180  1  0.658520  0.524857  0.391468  1
  H  H181  1  0.321583  0.265384  0.389128  1
  H  H182  1  0.018053  0.111572  0.426446  1
  H  H183  1  0.563491  0.303417  0.378212  1
  H  H184  1  0.176993  0.044389  0.404469  1
  H  H185  1  0.735832  0.275003  0.349432  1
  H  H186  1  0.424125  0.076301  0.374707  1
  H  H187  1  0.066615  0.636293  0.351113  1
  H  H188  1  0.808165  0.477600  0.383434  1
  H  H189  1  0.497770  0.409353  0.414190  1
  H  H190  1  0.206927  0.159584  0.413145  1
  H  H191  1  0.757103  0.380207  0.367490  1
  H  H192  1  0.478021  0.288054  0.393504  1
  H  H193  1  0.324694  0.825479  0.384475  1
  H  H194  1  0.071940  0.819578  0.421362  1
  H  H195  1  0.607319  0.965931  0.355075  1
  H  H196  1  0.185168  0.964552  0.379572  1
  H  H197  1  0.892477  0.830698  0.410355  1
  H  H198  1  0.417336  1.022176  0.354933  1
  H  H199  1  0.380632  0.388734  0.491788  1
  H  H200  1  0.098590  0.274094  0.522724  1
  H  H201  1  0.657310  0.488416  0.464933  1
  H  H202  1  0.455990  0.759096  0.461292  1
  H  H203  1  0.173416  0.644690  0.490120  1
  H  H204  1  0.894313  0.535719  0.520286  1
  H  H205  1  0.379657  0.513685  0.518085  1
  H  H206  1  0.943634  0.726656  0.458883  1
  H  H207  1  0.665532  0.629739  0.489318  1
  H  H208  1  0.547489  0.814831  0.518211  1
  H  H209  1  0.112089  0.048022  0.453754  1
  H  H210  1  0.833355  0.921973  0.484680  1
  H  H211  1  0.463717  0.437046  0.460911  1
  H  H212  1  0.183233  0.327885  0.492303  1
  H  H213  1  0.754430  0.557056  0.434058  1
  H  H214  1  0.313022  0.219669  0.477773  1
  H  H215  1  0.031777  0.105678  0.510141  1
  H  H216  1  0.592251  0.310217  0.446679  1
  H  H217  1  0.570860  0.224208  0.526800  1
  H  H218  1  0.130054  0.471124  0.461942  1
  H  H219  1  0.848971  0.359420  0.494444  1
  H  H220  1  0.271916  0.379677  0.444207  1
  H  H221  1  0.994765  0.269794  0.475364  1
  H  H222  1  0.710198  0.155172  0.509347  1
  H  H223  1  0.273830  1.023425  0.455661  1
  H  H224  1  0.989054  0.913146  0.485350  1
  H  H225  1  0.711306  0.802876  0.518932  1
  H  H226  1  0.419146  0.227121  0.442324  1
  H  H227  1  0.135208  0.121537  0.472040  1
  H  H228  1  0.853420  1.009053  0.506231  1
  H  H229  1  0.526409  0.692473  0.507109  1
  H  H230  1  0.082742  0.907477  0.443610  1
  H  H231  1  0.801839  0.799345  0.476777  1
  H  H232  1  0.522271  0.067442  0.502741  1
  H  H233  1  0.088037  0.275607  0.434470  1
  H  H234  1  0.810455  0.165669  0.470951  1
  H  H235  1  0.456645  0.892568  0.485506  1
  H  H236  1  0.176863  0.780817  0.514123  1
  H  H237  1  0.738585  1.001928  0.457208  1
  H  H238  1  0.349622  0.742758  0.503782  1
  H  H239  1  0.893780  0.884079  0.429848  1
  H  H240  1  0.623955  0.833345  0.471789  1
  H  H241  1  0.244037  0.267671  0.435912  1
  H  H242  1  0.958972  0.153509  0.469563  1
  H  H243  1  0.683458  0.038197  0.503652  1
  H  H244  1  0.373127  0.840291  0.515631  1
  H  H245  1  0.919440  0.037350  0.444595  1
  H  H246  1  0.645536  0.930539  0.485312  1
  H  H247  1  0.487408  0.529344  0.472983  1
  H  H248  1  0.206694  0.421084  0.504021  1
  H  H249  1  0.774110  0.650188  0.444993  1
  H  H250  1  0.316287  0.592673  0.471114  1
  H  H251  1  0.033763  0.481902  0.501394  1
  H  H252  1  0.599028  0.709733  0.441742  1
  H  H253  1  0.514101  1.004896  0.583453  1
  H  H254  1  0.321264  0.978329  0.594226  1
  H  H255  1  0.818688  0.161450  0.556797  1
  H  H256  1  0.600398  0.403377  0.547423  1
  H  H257  1  0.327683  0.302599  0.578666  1
  H  H258  1  0.065107  0.164669  0.608574  1
  H  H259  1  0.570238  0.237747  0.608784  1
  H  H260  1  0.090561  0.383222  0.549442  1
  H  H261  1  0.826165  0.264732  0.589051  1
  H  H262  1  0.716682  0.517014  0.618623  1
  H  H263  1  0.260995  0.699504  0.547837  1
  H  H264  1  0.950743  0.539416  0.571855  1
  H  H265  1  0.621846  0.096785  0.563582  1
  H  H266  1  0.387840  0.104218  0.590915  1
  H  H267  1  0.896656  0.158948  0.515214  1
  H  H268  1  0.469817  0.855341  0.560824  1
  H  H269  1  0.217785  0.766861  0.593680  1
  H  H270  1  0.751385  0.996654  0.546839  1
  H  H271  1  0.759567  0.947641  0.626971  1
  H  H272  1  0.287822  0.109634  0.550912  1
  H  H273  1  0.007777  1.010402  0.583347  1
  H  H274  1  0.434441  0.070136  0.544363  1
  H  H275  1  0.150594  0.938946  0.570459  1
  H  H276  1  0.883554  0.843913  0.611596  1
  H  H277  1  0.419817  0.664130  0.543776  1
  H  H278  1  0.141965  0.551955  0.574986  1
  H  H279  1  0.853547  0.479477  0.598674  1
  H  H280  1  0.568101  0.891171  0.537698  1
  H  H281  1  0.297322  0.785163  0.564338  1
  H  H282  1  0.017369  0.650941  0.591238  1
  H  H283  1  0.665886  0.307744  0.591939  1
  H  H284  1  0.239906  0.573516  0.537708  1
  H  H285  1  0.954432  0.429239  0.561904  1
  H  H286  1  0.696806  0.731109  0.597325  1
  H  H287  1  0.245329  0.952055  0.530357  1
  H  H288  1  0.961958  0.828576  0.561296  1
  H  H289  1  0.613310  0.519260  0.576180  1
  H  H290  1  0.319455  0.357007  0.611275  1
  H  H291  1  0.890152  0.660525  0.547372  1
  H  H292  1  0.507131  0.423291  0.595226  1
  H  H293  1  0.062609  0.613150  0.532196  1
  H  H294  1  0.769583  0.426297  0.554290  1
  H  H295  1  0.401668  0.969591  0.533189  1
  H  H296  1  0.119011  0.830480  0.561129  1
  H  H297  1  0.873965  0.778800  0.591146  1
  H  H298  1  0.512717  0.466794  0.617269  1
  H  H299  1  0.080761  0.708527  0.544655  1
  H  H300  1  0.756963  0.571053  0.568436  1
  H  H301  1  0.651631  0.213383  0.570430  1
  H  H302  1  0.463768  0.199257  0.595955  1
  H  H303  1  0.912996  0.229762  0.533881  1
  H  H304  1  0.478482  0.256602  0.560228  1
  H  H305  1  0.206851  0.148121  0.590446  1
  H  H306  1  0.762568  0.362146  0.536104  1
  H  H307  1  0.831064  0.656075  0.712161  1
  H  H308  1  0.522418  0.716720  0.719742  1
  H  H309  1  0.057129  0.936426  0.659705  1
  H  H310  1  0.851026  0.054172  0.660707  1
  H  H311  1  0.567220  1.026181  0.686777  1
  H  H312  1  0.295676  0.868404  0.701488  1
  H  H313  1  0.910205  0.673045  0.714965  1
  H  H314  1  0.331533  0.124392  0.632109  1
  H  H315  1  0.053953  0.903309  0.696806  1
  H  H316  1  0.920783  0.172229  0.720289  1
  H  H317  1  0.448187  0.344057  0.662154  1
  H  H318  1  0.174209  0.140315  0.679939  1
  H  H319  1  0.867870  0.774557  0.658514  1
  H  H320  1  0.596442  0.722218  0.712685  1
  H  H321  1  0.098761  0.872090  0.615211  1
  H  H322  1  0.721521  0.546249  0.673324  1
  H  H323  1  0.577994  0.314736  0.693417  1
  H  H324  1  0.975053  0.751273  0.629104  1
  H  H325  1  0.117004  0.699400  0.702942  1
  H  H326  1  0.553737  0.810653  0.669797  1
  H  H327  1  0.212489  0.525584  0.698276  1
  H  H328  1  0.667601  0.718152  0.644368  1
  H  H329  1  0.473166  0.600616  0.674851  1
  H  H330  1  0.026048  0.514972  0.724864  1
  H  H331  1  0.617517  0.376736  0.642193  1
  H  H332  1  0.353293  0.121140  0.679002  1
  H  H333  1  0.121975  0.937977  0.708260  1
  H  H334  1  0.782080  0.599339  0.627706  1
  H  H335  1  0.492252  0.359395  0.678816  1
  H  H336  1  0.203331  0.114865  0.696120  1
  H  H337  1  0.945952  0.102451  0.713802  1
  H  H338  1  0.423077  0.231296  0.637756  1
  H  H339  1  0.224243  0.067963  0.641266  1
  H  H340  1  0.856165  0.363845  0.708502  1
  H  H341  1  0.428299  0.525874  0.630548  1
  H  H342  1  0.193637  0.419474  0.680452  1
  H  H343  1  0.798053  0.070554  0.684389  1
  H  H344  1  0.421703  0.111592  0.695447  1
  H  H345  1  0.060830  0.153038  0.640942  1
  H  H346  1  0.743316  0.158961  0.693541  1
  H  H347  1  0.223983  0.307947  0.628460  1
  H  H348  1  0.997465  0.155223  0.661029  1
  H  H349  1  0.595193  0.643983  0.636395  1
  H  H350  1  0.393199  0.554721  0.677087  1
  H  H351  1  0.046364  0.426024  0.722334  1
  H  H352  1  0.762173  0.402755  0.709320  1
  H  H353  1  0.250678  0.390182  0.654757  1
  H  H354  1  0.044528  0.280654  0.683799  1
  H  H355  1  0.888200  0.808504  0.676653  1
  H  H356  1  0.578678  0.812573  0.717868  1
  H  H357  1  0.153026  0.986254  0.618692  1
  H  H358  1  0.661028  0.868462  0.665503  1
  H  H359  1  0.374015  0.756123  0.691612  1
  H  H360  1  0.916340  0.969640  0.623468  1
