# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68700728
_cell_length_b   21.81314095
_cell_length_c   53.35277681
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.84207153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH3
_chemical_formula_sum   'Al90 H270'
_cell_volume   6556.59486391
_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  0.526912  0.932614  0.331331  1
  Al  Al2  1  0.622189  0.290982  0.325676  1
  Al  Al3  1  0.643741  0.553082  0.364236  1
  Al  Al4  1  0.367836  0.825968  0.312309  1
  Al  Al5  1  0.538658  0.139535  0.333382  1
  Al  Al6  1  0.741529  0.408087  0.343251  1
  Al  Al7  1  0.440853  0.027703  0.360078  1
  Al  Al8  1  0.289352  0.368306  0.331192  1
  Al  Al9  1  0.308915  0.703704  0.331045  1
  Al  Al10  1  0.447033  0.825475  0.359526  1
  Al  Al11  1  0.066130  0.264841  0.318290  1
  Al  Al12  1  0.299917  0.563511  0.324165  1
  Al  Al13  1  0.909681  0.841624  0.312194  1
  Al  Al14  1  0.060334  0.152536  0.343104  1
  Al  Al15  1  0.819066  0.575411  0.321373  1
  Al  Al16  1  0.061521  0.956641  0.332771  1
  Al  Al17  1  0.127388  0.271115  0.365923  1
  Al  Al18  1  0.804944  0.698096  0.323495  1
  Al  Al19  1  0.973506  0.904738  0.377871  1
  Al  Al20  1  0.104374  0.229424  0.414249  1
  Al  Al21  1  0.277398  0.544179  0.445733  1
  Al  Al22  1  0.945762  0.788500  0.355228  1
  Al  Al23  1  0.034774  0.085038  0.392610  1
  Al  Al24  1  0.174059  0.387855  0.435772  1
  Al  Al25  1  0.987179  0.982173  0.451396  1
  Al  Al26  1  0.727280  0.368148  0.390504  1
  Al  Al27  1  0.834615  0.660405  0.427427  1
  Al  Al28  1  0.912427  0.822913  0.435905  1
  Al  Al29  1  0.574156  0.225444  0.370274  1
  Al  Al30  1  0.749325  0.509524  0.409687  1
  Al  Al31  1  0.391182  0.781739  0.405110  1
  Al  Al32  1  0.547513  0.103871  0.434303  1
  Al  Al33  1  0.230478  0.470107  0.354655  1
  Al  Al34  1  0.464906  0.948413  0.415419  1
  Al  Al35  1  0.640771  0.263339  0.448123  1
  Al  Al36  1  0.282921  0.625824  0.370794  1
  Al  Al37  1  0.430784  0.859390  0.472457  1
  Al  Al38  1  0.591189  0.174275  0.503825  1
  Al  Al39  1  0.747029  0.491101  0.537501  1
  Al  Al40  1  0.353841  0.701998  0.459754  1
  Al  Al41  1  0.509324  0.016406  0.487161  1
  Al  Al42  1  0.674128  0.333121  0.520202  1
  Al  Al43  1  0.469669  0.928296  0.542420  1
  Al  Al44  1  0.152716  0.297262  0.485074  1
  Al  Al45  1  0.308432  0.614425  0.516842  1
  Al  Al46  1  0.387664  0.770717  0.529744  1
  Al  Al47  1  0.070412  0.139472  0.467485  1
  Al  Al48  1  0.231462  0.456817  0.501949  1
  Al  Al49  1  0.870345  0.736637  0.494830  1
  Al  Al50  1  0.031054  0.052040  0.523041  1
  Al  Al51  1  0.716960  0.422697  0.465287  1
  Al  Al52  1  0.949941  0.893581  0.507542  1
  Al  Al53  1  0.111765  0.209289  0.539778  1
  Al  Al54  1  0.791966  0.579176  0.481168  1
  Al  Al55  1  0.911708  0.805164  0.565451  1
  Al  Al56  1  0.076078  0.121774  0.594742  1
  Al  Al57  1  0.175469  0.434191  0.640894  1
  Al  Al58  1  0.824675  0.648080  0.552164  1
  Al  Al59  1  0.008163  0.965999  0.574706  1
  Al  Al60  1  0.141928  0.271604  0.612145  1
  Al  Al61  1  0.016659  0.868983  0.641932  1
  Al  Al62  1  0.629515  0.246275  0.574083  1
  Al  Al63  1  0.779124  0.558432  0.609397  1
  Al  Al64  1  0.854231  0.720423  0.622493  1
  Al  Al65  1  0.552274  0.086821  0.560199  1
  Al  Al66  1  0.706963  0.401243  0.590591  1
  Al  Al67  1  0.346944  0.683563  0.589583  1
  Al  Al68  1  0.533239  0.005099  0.631702  1
  Al  Al69  1  0.186586  0.366374  0.555978  1
  Al  Al70  1  0.421949  0.843559  0.598324  1
  Al  Al71  1  0.610576  0.137647  0.639222  1
  Al  Al72  1  0.261659  0.526363  0.572799  1
  Al  Al73  1  0.406386  0.809643  0.646146  1
  Al  Al74  1  0.567691  0.068233  0.681460  1
  Al  Al75  1  0.674394  0.384229  0.696440  1
  Al  Al76  1  0.311725  0.596774  0.640694  1
  Al  Al77  1  0.484932  0.943131  0.674121  1
  Al  Al78  1  0.810514  0.280126  0.686330  1
  Al  Al79  1  0.498632  0.828714  0.694816  1
  Al  Al80  1  0.119357  0.217565  0.664040  1
  Al  Al81  1  0.120718  0.441433  0.692351  1
  Al  Al82  1  0.271543  0.724632  0.678708  1
  Al  Al83  1  0.984600  0.060003  0.637423  1
  Al  Al84  1  0.255253  0.333775  0.679413  1
  Al  Al85  1  0.821845  0.690054  0.669919  1
  Al  Al86  1  0.994153  0.934961  0.683643  1
  Al  Al87  1  0.641306  0.336436  0.648028  1
  Al  Al88  1  0.944391  0.808285  0.688645  1
  Al  Al89  1  0.087816  0.057516  0.683428  1
  Al  Al90  1  0.767447  0.464481  0.660085  1
  H  H91  1  0.807658  0.967540  0.298192  1
  H  H92  1  0.808415  0.215875  0.340674  1
  H  H93  1  0.023952  0.549385  0.355063  1
  H  H94  1  0.624742  0.774955  0.329030  1
  H  H95  1  0.606107  0.140453  0.290028  1
  H  H96  1  0.392019  0.505561  0.289357  1
  H  H97  1  0.176748  0.871862  0.342498  1
  H  H98  1  0.784339  0.258722  0.292406  1
  H  H99  1  0.975687  0.479311  0.319731  1
  H  H100  1  0.253927  0.833351  0.269919  1
  H  H101  1  0.450161  0.162296  0.291748  1
  H  H102  1  0.563530  0.490160  0.330058  1
  H  H103  1  0.637161  0.896793  0.291026  1
  H  H104  1  0.860022  0.166853  0.304837  1
  H  H105  1  0.525334  0.548809  0.288673  1
  H  H106  1  0.210548  0.731183  0.371154  1
  H  H107  1  0.105199  0.177388  0.298659  1
  H  H108  1  0.235163  0.458975  0.309710  1
  H  H109  1  0.035153  0.009762  0.366893  1
  H  H110  1  0.587264  0.405005  0.303488  1
  H  H111  1  0.787908  0.696373  0.368137  1
  H  H112  1  0.217640  0.916509  0.297947  1
  H  H113  1  0.349087  0.220441  0.335729  1
  H  H114  1  0.862834  0.643316  0.289729  1
  H  H115  1  0.784423  0.018048  0.339858  1
  H  H116  1  0.814651  0.314214  0.359988  1
  H  H117  1  0.510655  0.697715  0.292986  1
  H  H118  1  0.347481  0.927792  0.367286  1
  H  H119  1  0.135490  0.346786  0.293043  1
  H  H120  1  0.126311  0.634261  0.300963  1
  H  H121  1  0.358402  0.982597  0.301705  1
  H  H122  1  0.492851  0.345932  0.293673  1
  H  H123  1  0.552979  0.632376  0.341950  1
  H  H124  1  0.778104  0.879417  0.345916  1
  H  H125  1  0.374011  0.277036  0.292579  1
  H  H126  1  0.569090  0.622897  0.295966  1
  H  H127  1  0.086954  0.749477  0.300171  1
  H  H128  1  0.351096  0.123882  0.368605  1
  H  H129  1  0.058671  0.550398  0.286993  1
  H  H130  1  0.966570  0.002886  0.296972  1
  H  H131  1  0.929446  0.362142  0.309738  1
  H  H132  1  0.989529  0.644907  0.348970  1
  H  H133  1  0.230089  0.117503  0.307564  1
  H  H134  1  0.402123  0.393843  0.370851  1
  H  H135  1  0.072559  0.835339  0.270916  1
  H  H136  1  0.807633  0.091960  0.316470  1
  H  H137  1  0.052062  0.375915  0.364930  1
  H  H138  1  0.643516  0.838320  0.281808  1
  H  H139  1  0.205772  0.063763  0.329494  1
  H  H140  1  0.879761  0.527600  0.284851  1
  H  H141  1  0.843742  0.756692  0.288054  1
  H  H142  1  0.520390  0.037830  0.317125  1
  H  H143  1  0.487527  0.323618  0.361024  1
  H  H144  1  0.366285  0.738536  0.288907  1
  H  H145  1  0.307682  0.872732  0.392151  1
  H  H146  1  0.477442  0.197418  0.416763  1
  H  H147  1  0.636001  0.514035  0.450647  1
  H  H148  1  0.117051  0.741877  0.431756  1
  H  H149  1  0.766127  0.096160  0.362747  1
  H  H150  1  0.013918  0.440330  0.404331  1
  H  H151  1  0.528156  0.792528  0.443631  1
  H  H152  1  0.215762  0.180229  0.381964  1
  H  H153  1  0.361443  0.475321  0.416870  1
  H  H154  1  0.734062  0.815500  0.387171  1
  H  H155  1  0.799061  0.151885  0.406785  1
  H  H156  1  0.982997  0.468829  0.437519  1
  H  H157  1  0.038457  0.810592  0.396284  1
  H  H158  1  0.194939  0.137086  0.426737  1
  H  H159  1  0.889772  0.473621  0.374976  1
  H  H160  1  0.744098  0.732890  0.454504  1
  H  H161  1  0.440880  0.093256  0.394494  1
  H  H162  1  0.578890  0.417376  0.424285  1
  H  H163  1  0.348069  0.951333  0.456169  1
  H  H164  1  0.049322  0.326256  0.401566  1
  H  H165  1  0.204885  0.635367  0.429587  1
  H  H166  1  0.684772  0.869550  0.408519  1
  H  H167  1  0.836063  0.183580  0.440511  1
  H  H168  1  0.314566  0.531222  0.387803  1
  H  H169  1  0.067953  0.916153  0.420316  1
  H  H170  1  0.248820  0.231662  0.454082  1
  H  H171  1  0.920657  0.602678  0.392803  1
  H  H172  1  0.698335  0.902815  0.443078  1
  H  H173  1  0.418978  0.289299  0.396039  1
  H  H174  1  0.540212  0.585579  0.417321  1
  H  H175  1  0.654662  0.956567  0.377966  1
  H  H176  1  0.757022  0.268115  0.406416  1
  H  H177  1  0.913570  0.571295  0.440812  1
  H  H178  1  0.302705  0.855024  0.432398  1
  H  H179  1  0.897115  0.180939  0.380845  1
  H  H180  1  0.123624  0.559728  0.405337  1
  H  H181  1  0.748306  0.745478  0.409358  1
  H  H182  1  0.917318  0.075396  0.435367  1
  H  H183  1  0.575318  0.455793  0.377203  1
  H  H184  1  0.205988  -0.006724  0.392794  1
  H  H185  1  0.383446  0.307624  0.426965  1
  H  H186  1  0.559790  0.622533  0.454219  1
  H  H187  1  0.644404  0.041374  0.399913  1
  H  H188  1  0.783955  0.359363  0.433189  1
  H  H189  1  0.495511  0.723390  0.371088  1
  H  H190  1  0.250604  0.028785  0.422911  1
  H  H191  1  0.429830  0.342787  0.458659  1
  H  H192  1  0.112393  0.691987  0.397730  1
  H  H193  1  0.626105  0.011475  0.446366  1
  H  H194  1  0.349926  0.379357  0.400858  1
  H  H195  1  0.479142  0.692381  0.419048  1
  H  H196  1  0.859864  0.983044  0.409811  1
  H  H197  1  0.022820  0.292546  0.445369  1
  H  H198  1  0.630236  0.634532  0.391004  1
  H  H199  1  0.794901  0.828252  0.477272  1
  H  H200  1  0.954699  0.144405  0.508556  1
  H  H201  1  0.107538  0.459941  0.542254  1
  H  H202  1  0.601872  0.692823  0.523571  1
  H  H203  1  0.274399  0.060179  0.460310  1
  H  H204  1  0.442335  0.377648  0.493072  1
  H  H205  1  0.995671  0.739267  0.535360  1
  H  H206  1  0.684285  0.108290  0.473490  1
  H  H207  1  0.836059  0.426945  0.506269  1
  H  H208  1  0.137204  0.780446  0.465767  1
  H  H209  1  0.301233  0.095744  0.495250  1
  H  H210  1  0.460678  0.411752  0.528942  1
  H  H211  1  0.511305  0.768351  0.489462  1
  H  H212  1  0.665904  0.081590  0.518787  1
  H  H213  1  0.361449  0.455031  0.462047  1
  H  H214  1  0.220561  0.679373  0.547697  1
  H  H215  1  0.899810  0.047497  0.482288  1
  H  H216  1  0.064996  0.363051  0.515784  1
  H  H217  1  0.826973  0.896360  0.547749  1
  H  H218  1  0.517811  0.267525  0.489161  1
  H  H219  1  0.667184  0.582862  0.521862  1
  H  H220  1  0.162850  0.815103  0.501125  1
  H  H221  1  0.323267  0.130577  0.531901  1
  H  H222  1  0.007030  0.500899  0.474000  1
  H  H223  1  0.558582  0.861851  0.512719  1
  H  H224  1  0.719349  0.178308  0.544307  1
  H  H225  1  0.400025  0.548860  0.486590  1
  H  H226  1  0.174909  0.849297  0.536169  1
  H  H227  1  0.862715  0.218412  0.476313  1
  H  H228  1  0.018242  0.535471  0.509438  1
  H  H229  1  0.066773  0.889448  0.466656  1
  H  H230  1  0.227885  0.204019  0.499110  1
  H  H231  1  0.387843  0.522520  0.532407  1
  H  H232  1  0.781279  0.802095  0.524665  1
  H  H233  1  0.461097  0.172106  0.463296  1
  H  H234  1  0.625072  0.486898  0.496734  1
  H  H235  1  0.229559  0.705211  0.500300  1
  H  H236  1  0.396026  0.022443  0.528270  1
  H  H237  1  0.056502  0.389119  0.473617  1
  H  H238  1  0.721102  0.937714  0.479572  1
  H  H239  1  0.880175  0.253314  0.512389  1
  H  H240  1  0.037331  0.570226  0.544772  1
  H  H241  1  0.117039  0.986349  0.492006  1
  H  H242  1  0.283169  0.301550  0.525243  1
  H  H243  1  0.969468  0.669373  0.466244  1
  H  H244  1  0.740717  0.972655  0.514846  1
  H  H245  1  0.902369  0.288194  0.547318  1
  H  H246  1  0.578631  0.658093  0.488378  1
  H  H247  1  0.122757  0.961343  0.536126  1
  H  H248  1  0.790026  0.328555  0.479559  1
  H  H249  1  0.947800  0.644993  0.511685  1
  H  H250  1  0.339925  0.924715  0.502255  1
  H  H251  1  0.500074  0.240374  0.534227  1
  H  H252  1  0.184073  0.609800  0.475992  1
  H  H253  1  0.266510  0.773033  0.569959  1
  H  H254  1  0.430353  0.089523  0.602161  1
  H  H255  1  0.545413  0.418351  0.627229  1
  H  H256  1  0.065350  0.638372  0.614915  1
  H  H257  1  0.757798  0.007940  0.550094  1
  H  H258  1  0.920942  0.322210  0.584936  1
  H  H259  1  0.470770  0.694837  0.630272  1
  H  H260  1  0.165254  0.059459  0.563107  1
  H  H261  1  0.312392  0.366574  0.595990  1
  H  H262  1  0.611268  0.726987  0.559105  1
  H  H263  1  0.795299  0.040462  0.585037  1
  H  H264  1  0.930598  0.357827  0.618817  1
  H  H265  1  0.982793  0.713840  0.581971  1
  H  H266  1  0.210488  0.026600  0.606214  1
  H  H267  1  0.830667  0.398317  0.551090  1
  H  H268  1  0.701411  0.625413  0.639313  1
  H  H269  1  0.400111  -0.007294  0.574271  1
  H  H270  1  0.538400  0.309373  0.606593  1
  H  H271  1  0.406747  0.905030  0.632484  1
  H  H272  1  0.986516  0.212582  0.580025  1
  H  H273  1  0.139312  0.522441  0.614832  1
  H  H274  1  0.634861  0.763769  0.593220  1
  H  H275  1  0.722129  0.081013  0.609029  1
  H  H276  1  0.470841  0.446858  0.564921  1
  H  H277  1  0.034782  0.814075  0.605982  1
  H  H278  1  0.225989  0.151703  0.632958  1
  H  H279  1  0.872637  0.495530  0.577718  1
  H  H280  1  0.713822  0.809069  0.622854  1
  H  H281  1  0.345170  0.166046  0.567495  1
  H  H282  1  0.487360  0.479630  0.599665  1
  H  H283  1  0.552527  0.837463  0.558671  1
  H  H284  1  0.711257  0.154591  0.589602  1
  H  H285  1  0.872783  0.467146  0.620420  1
  H  H286  1  0.239319  0.754577  0.613955  1
  H  H287  1  0.941010  0.117105  0.554146  1
  H  H288  1  0.105072  0.430886  0.587190  1
  H  H289  1  0.701709  0.651737  0.593172  1
  H  H290  1  0.873023  0.980531  0.612239  1
  H  H291  1  0.549559  0.337172  0.560433  1
  H  H292  1  0.200407  0.885028  0.570426  1
  H  H293  1  0.370720  0.199622  0.602619  1
  H  H294  1  0.503918  0.514087  0.638049  1
  H  H295  1  0.592220  0.937207  0.582864  1
  H  H296  1  0.745199  0.239430  0.614094  1
  H  H297  1  0.430329  0.619564  0.557527  1
  H  H298  1  0.195256  0.921017  0.606972  1
  H  H299  1  0.422798  0.241326  0.640692  1
  H  H300  1  0.051468  0.604217  0.581314  1
  H  H301  1  0.716097  0.904995  0.619192  1
  H  H302  1  0.263529  0.273808  0.571082  1
  H  H303  1  0.430858  0.591193  0.602399  1
  H  H304  1  0.807304  0.878955  0.589512  1
  H  H305  1  0.968547  0.181926  0.626308  1
  H  H306  1  0.656932  0.556157  0.568135  1
  H  H307  1  0.629986  0.760498  0.668361  1
  H  H308  1  0.648243  0.041897  0.721207  1
  H  H309  1  0.011984  0.349772  0.714612  1
  H  H310  1  0.289097  0.535234  0.709494  1
  H  H311  1  0.177019  0.972133  0.648542  1
  H  H312  1  0.413552  0.246647  0.694083  1
  H  H313  1  0.033551  0.655624  0.704506  1
  H  H314  1  0.787713  0.006737  0.666943  1
  H  H315  1  0.776802  0.315829  0.727457  1
  H  H316  1  0.119739  0.673209  0.645619  1
  H  H317  1  0.305623  -0.005122  0.705678  1
  H  H318  1  0.572263  0.295521  0.721061  1
  H  H319  1  0.455418  0.636847  0.677398  1
  H  H320  1  0.705321  0.951685  0.711173  1
  H  H321  1  0.280117  0.344338  0.637272  1
  H  H322  1  0.198412  0.513711  0.724240  1
  H  H323  1  0.826751  0.953656  0.645501  1
  H  H324  1  0.125947  0.250844  0.705462  1
  H  H325  1  0.727359  0.787334  0.725019  1
  H  H326  1  0.586490  0.178873  0.680589  1
  H  H327  1  0.397548  0.419061  0.720951  1
  H  H328  1  0.961164  0.716325  0.708909  1
  H  H329  1  0.071190  -0.001304  0.716983  1
  H  H330  1  0.944458  0.376665  0.666939  1
  H  H331  1  0.509494  0.731541  0.714103  1
  H  H332  1  0.811593  0.073673  0.715469  1
  H  H333  1  0.549741  0.477515  0.699506  1
  H  H334  1  0.284157  0.757640  0.720797  1
  H  H335  1  0.889043  0.129916  0.668937  1
  H  H336  1  0.821620  0.434820  0.732275  1
  H  H337  1  0.033439  0.771711  0.652212  1
  H  H338  1  0.336307  0.142978  0.670147  1
  H  H339  1  0.365421  0.354081  0.721706  1
  H  H340  1  0.534574  0.670049  0.699972  1
  H  H341  1  0.334928  0.064888  0.650170  1
  H  H342  1  0.424594  0.429295  0.671542  1
  H  H343  1  0.074717  0.623840  0.686406  1
  H  H344  1  0.478968  0.914846  0.716181  1
  H  H345  1  0.986671  0.295371  0.647713  1
  H  H346  1  0.712627  0.869786  0.665024  1
  H  H347  1  0.741585  0.157521  0.713549  1
  H  H348  1  1.001639  0.456362  0.733174  1
  H  H349  1  0.037194  0.882876  0.718510  1
  H  H350  1  0.182732  0.140530  0.708032  1
  H  H351  1  0.920277  0.563454  0.650128  1
  H  H352  1  0.780006  0.844205  0.725877  1
  H  H353  1  0.807057  0.203847  0.717127  1
  H  H354  1  0.528529  0.543870  0.667701  1
  H  H355  1  0.203446  0.816137  0.722601  1
  H  H356  1  0.730680  0.232634  0.651460  1
  H  H357  1  0.856715  0.510783  0.694836  1
  H  H358  1  0.233339  0.866637  0.675295  1
  H  H359  1  0.316857  0.108120  0.712862  1
  H  H360  1  0.147143  0.520441  0.665427  1
