# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72425619
_cell_length_b   16.64473337
_cell_length_c   57.27351590
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.05445876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH3
_chemical_formula_sum   'Al72 H216'
_cell_volume   5374.94212069
_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  0.426402  0.212678  0.359246  1
  Al  Al2  1  0.149690  0.734673  0.314239  1
  Al  Al3  1  0.754486  0.532962  0.319663  1
  Al  Al4  1  0.317974  0.209258  0.312987  1
  Al  Al5  1  0.115325  0.870525  0.340932  1
  Al  Al6  1  0.830773  0.398034  0.292982  1
  Al  Al7  1  0.491826  0.991525  0.317705  1
  Al  Al8  1  0.200276  0.642846  0.349324  1
  Al  Al9  1  0.684065  0.259489  0.295027  1
  Al  Al10  1  0.502204  0.015082  0.363765  1
  Al  Al11  1  0.273654  0.523609  0.314837  1
  Al  Al12  1  0.889004  0.309886  0.331681  1
  Al  Al13  1  0.861950  0.088301  0.351510  1
  Al  Al14  1  0.644247  0.798362  0.365702  1
  Al  Al15  1  0.302056  0.368755  0.301236  1
  Al  Al16  1  0.960533  0.131374  0.310366  1
  Al  Al17  1  0.663656  0.718340  0.317062  1
  Al  Al18  1  0.319025  0.424917  0.350985  1
  Al  Al19  1  0.322993  0.403840  0.472175  1
  Al  Al20  1  0.061019  0.942500  0.396533  1
  Al  Al21  1  0.689940  0.676620  0.432515  1
  Al  Al22  1  0.368014  0.312690  0.418046  1
  Al  Al23  1  0.011268  0.036968  0.453770  1
  Al  Al24  1  0.737698  0.583294  0.372908  1
  Al  Al25  1  0.485993  0.097007  0.421153  1
  Al  Al26  1  0.113216  0.827161  0.457864  1
  Al  Al27  1  0.839178  0.370665  0.390655  1
  Al  Al28  1  0.431537  0.189395  0.478802  1
  Al  Al29  1  0.159796  0.737639  0.401035  1
  Al  Al30  1  0.792872  0.465908  0.440692  1
  Al  Al31  1  0.900256  0.250337  0.448407  1
  Al  Al32  1  0.537578  0.978427  0.483840  1
  Al  Al33  1  0.261346  0.525266  0.410883  1
  Al  Al34  1  0.945293  0.162279  0.393453  1
  Al  Al35  1  0.584137  0.884597  0.427189  1
  Al  Al36  1  0.217080  0.617450  0.464438  1
  Al  Al37  1  0.236919  0.590250  0.580883  1
  Al  Al38  1  0.960899  0.129844  0.509797  1
  Al  Al39  1  0.594035  0.859769  0.546355  1
  Al  Al40  1  0.276417  0.494567  0.527211  1
  Al  Al41  1  0.917072  0.219534  0.565423  1
  Al  Al42  1  0.641051  0.768307  0.489143  1
  Al  Al43  1  0.384925  0.282383  0.534796  1
  Al  Al44  1  0.022718  0.014034  0.572301  1
  Al  Al45  1  0.747401  0.555611  0.495774  1
  Al  Al46  1  0.344497  0.373747  0.589465  1
  Al  Al47  1  0.065433  0.919666  0.514473  1
  Al  Al48  1  0.703150  0.645985  0.550242  1
  Al  Al49  1  0.811236  0.435254  0.558917  1
  Al  Al50  1  0.451155  0.162652  0.598036  1
  Al  Al51  1  0.171013  0.707572  0.519922  1
  Al  Al52  1  0.854308  0.342368  0.503480  1
  Al  Al53  1  0.492160  0.071399  0.540403  1
  Al  Al54  1  0.124216  0.793505  0.575105  1
  Al  Al55  1  0.102525  0.800361  0.663209  1
  Al  Al56  1  0.892232  0.282743  0.630950  1
  Al  Al57  1  0.460903  0.996984  0.648445  1
  Al  Al58  1  0.180834  0.662367  0.639557  1
  Al  Al59  1  0.696306  0.444526  0.667031  1
  Al  Al60  1  0.556623  0.948389  0.604180  1
  Al  Al61  1  0.306457  0.443928  0.633872  1
  Al  Al62  1  0.957779  0.306910  0.677842  1
  Al  Al63  1  0.647863  0.744612  0.608557  1
  Al  Al64  1  0.271338  0.552239  0.673582  1
  Al  Al65  1  0.998798  0.092955  0.629666  1
  Al  Al66  1  0.563589  0.832876  0.659337  1
  Al  Al67  1  0.748066  0.598948  0.666258  1
  Al  Al68  1  0.295301  0.395669  0.677174  1
  Al  Al69  1  0.088679  0.854464  0.619892  1
  Al  Al70  1  0.794268  0.507534  0.623780  1
  Al  Al71  1  0.332623  0.260598  0.650627  1
  Al  Al72  1  0.036660  0.953664  0.655263  1
  H  H73  1  0.808618  0.221468  0.360819  1
  H  H74  1  0.423568  0.767396  0.291815  1
  H  H75  1  0.985268  0.518393  0.286915  1
  H  H76  1  0.870408  0.977743  0.324853  1
  H  H77  1  0.443080  0.691386  0.375170  1
  H  H78  1  0.080772  0.276071  0.283024  1
  H  H79  1  0.141381  0.979451  0.360608  1
  H  H80  1  0.943866  0.435489  0.258475  1
  H  H81  1  0.509744  0.304620  0.331161  1
  H  H82  1  0.093944  0.184506  0.342490  1
  H  H83  1  0.823359  0.911866  0.365390  1
  H  H84  1  0.459945  0.471735  0.281593  1
  H  H85  1  0.514858  0.105355  0.334343  1
  H  H86  1  0.041470  0.745833  0.276144  1
  H  H87  1  0.029475  0.430025  0.324446  1
  H  H88  1  0.474368  0.900169  0.343593  1
  H  H89  1  0.111050  0.397703  0.263458  1
  H  H90  1  0.679909  0.199647  0.330094  1
  H  H91  1  0.661540  0.922941  0.287353  1
  H  H92  1  0.566529  0.629205  0.339343  1
  H  H93  1  0.240053  0.333142  0.380074  1
  H  H94  1  0.204987  0.117347  0.367576  1
  H  H95  1  0.905377  0.695888  0.283016  1
  H  H96  1  0.587405  0.419404  0.322716  1
  H  H97  1  0.667837  0.983985  0.282664  1
  H  H98  1  0.332026  0.624463  0.290426  1
  H  H99  1  0.937290  0.410614  0.356037  1
  H  H100  1  0.213299  0.943383  0.295791  1
  H  H101  1  0.978240  0.626739  0.310430  1
  H  H102  1  0.618113  0.327569  0.361705  1
  H  H103  1  0.863006  0.776773  0.285941  1
  H  H104  1  0.487590  0.534618  0.347590  1
  H  H105  1  0.043588  0.268309  0.370239  1
  H  H106  1  0.810429  0.044657  0.386202  1
  H  H107  1  0.586200  0.615952  0.291326  1
  H  H108  1  0.249590  0.312618  0.337540  1
  H  H109  1  0.206097  0.053526  0.334744  1
  H  H110  1  0.037215  0.765675  0.364248  1
  H  H111  1  0.548132  0.359970  0.267454  1
  H  H112  1  0.768394  0.134110  0.274563  1
  H  H113  1  0.145159  0.863779  0.302973  1
  H  H114  1  0.024243  0.536713  0.347559  1
  H  H115  1  0.934754  0.167420  0.271634  1
  H  H116  1  0.593679  0.858157  0.307521  1
  H  H117  1  0.368156  0.542026  0.374340  1
  H  H118  1  0.668521  0.074937  0.293702  1
  H  H119  1  0.384592  0.758984  0.341956  1
  H  H120  1  0.748392  0.316292  0.261502  1
  H  H121  1  0.151219  0.016116  0.292332  1
  H  H122  1  0.819931  0.684216  0.350956  1
  H  H123  1  0.387481  0.227683  0.274671  1
  H  H124  1  0.306724  0.092568  0.291862  1
  H  H125  1  0.814651  0.822863  0.328460  1
  H  H126  1  0.675472  0.457718  0.362953  1
  H  H127  1  0.719392  0.366708  0.466494  1
  H  H128  1  0.456756  0.907960  0.388474  1
  H  H129  1  0.083870  0.641712  0.427123  1
  H  H130  1  0.703883  0.143135  0.450518  1
  H  H131  1  0.336667  0.873530  0.486320  1
  H  H132  1  0.072842  0.419271  0.414666  1
  H  H133  1  0.075186  0.151389  0.472690  1
  H  H134  1  0.801066  0.699043  0.394059  1
  H  H135  1  0.438473  0.427585  0.435238  1
  H  H136  1  0.093623  0.357561  0.445250  1
  H  H137  1  0.736579  0.083848  0.481403  1
  H  H138  1  0.467622  0.629924  0.403720  1
  H  H139  1  0.505457  0.288537  0.454676  1
  H  H140  1  0.254875  0.836651  0.376934  1
  H  H141  1  0.860257  0.561893  0.413391  1
  H  H142  1  0.369636  0.076005  0.458839  1
  H  H143  1  0.077380  0.622229  0.385221  1
  H  H144  1  0.712255  0.351765  0.425282  1
  H  H145  1  0.883752  0.059038  0.417295  1
  H  H146  1  0.506692  0.787711  0.451663  1
  H  H147  1  0.141722  0.518578  0.489980  1
  H  H148  1  0.128585  0.296188  0.475797  1
  H  H149  1  0.850412  0.840949  0.397544  1
  H  H150  1  0.491759  0.572202  0.437203  1
  H  H151  1  0.600244  0.122228  0.384061  1
  H  H152  1  0.232606  0.846828  0.420814  1
  H  H153  1  0.860567  0.579828  0.458312  1
  H  H154  1  0.248739  0.052284  0.394634  1
  H  H155  1  0.889803  0.781424  0.429432  1
  H  H156  1  0.518778  0.510446  0.468346  1
  H  H157  1  0.648043  0.979133  0.401768  1
  H  H158  1  0.296267  0.713886  0.438504  1
  H  H159  1  0.927656  0.440978  0.478057  1
  H  H160  1  0.785552  0.228344  0.485136  1
  H  H161  1  0.527725  0.773225  0.406178  1
  H  H162  1  0.143810  0.503843  0.447287  1
  H  H163  1  0.296766  0.209853  0.441593  1
  H  H164  1  0.929354  0.938826  0.477464  1
  H  H165  1  0.660694  0.492951  0.403381  1
  H  H166  1  0.634296  0.265883  0.390341  1
  H  H167  1  0.282035  0.991286  0.424698  1
  H  H168  1  0.912211  0.722657  0.460999  1
  H  H169  1  0.022339  0.271312  0.412399  1
  H  H170  1  0.653700  0.999035  0.446273  1
  H  H171  1  0.285699  0.730244  0.482905  1
  H  H172  1  0.671989  0.205088  0.420758  1
  H  H173  1  0.314219  0.932006  0.455506  1
  H  H174  1  0.046938  0.476602  0.381589  1
  H  H175  1  0.093036  0.136361  0.429722  1
  H  H176  1  0.718952  0.865494  0.464473  1
  H  H177  1  0.434463  0.409710  0.391534  1
  H  H178  1  0.309739  0.199016  0.398018  1
  H  H179  1  0.936585  0.925472  0.433353  1
  H  H180  1  0.576286  0.654043  0.470262  1
  H  H181  1  0.636273  0.552253  0.576247  1
  H  H182  1  0.354999  0.091144  0.503169  1
  H  H183  1  0.984759  0.820964  0.538676  1
  H  H184  1  0.617002  0.327316  0.562351  1
  H  H185  1  0.258319  0.056830  0.599612  1
  H  H186  1  0.975787  0.601105  0.523045  1
  H  H187  1  0.985307  0.334182  0.582699  1
  H  H188  1  0.707034  0.881247  0.508845  1
  H  H189  1  0.349775  0.608714  0.544356  1
  H  H190  1  0.005162  0.540320  0.555137  1
  H  H191  1  0.661723  0.267917  0.595190  1
  H  H192  1  0.370345  0.813968  0.517580  1
  H  H193  1  0.412056  0.472144  0.564045  1
  H  H194  1  0.146530  0.017703  0.490569  1
  H  H195  1  0.776255  0.747076  0.526343  1
  H  H196  1  0.274730  0.258459  0.572078  1
  H  H197  1  0.998545  0.806085  0.495241  1
  H  H198  1  0.636196  0.530937  0.532942  1
  H  H199  1  0.778453  0.243910  0.528431  1
  H  H200  1  0.423031  0.974789  0.565718  1
  H  H201  1  0.034651  0.694340  0.601180  1
  H  H202  1  0.033397  0.482760  0.588435  1
  H  H203  1  0.761436  0.024631  0.512158  1
  H  H204  1  0.399265  0.753016  0.547445  1
  H  H205  1  0.496148  0.304983  0.497403  1
  H  H206  1  0.136238  0.031715  0.534633  1
  H  H207  1  0.763734  0.757684  0.569898  1
  H  H208  1  0.158972  0.236048  0.506684  1
  H  H209  1  0.798093  0.965482  0.543426  1
  H  H210  1  0.440955  0.691996  0.578846  1
  H  H211  1  0.567693  0.169278  0.515961  1
  H  H212  1  0.196008  0.898427  0.551471  1
  H  H213  1  0.832843  0.627960  0.588350  1
  H  H214  1  0.698544  0.415501  0.595301  1
  H  H215  1  0.423308  0.957365  0.521404  1
  H  H216  1  0.055772  0.683532  0.556515  1
  H  H217  1  0.202437  0.397379  0.552855  1
  H  H218  1  0.845484  0.126193  0.592199  1
  H  H219  1  0.564396  0.669526  0.513573  1
  H  H220  1  0.550974  0.448920  0.499754  1
  H  H221  1  0.188048  0.176251  0.537414  1
  H  H222  1  0.823197  0.907558  0.573212  1
  H  H223  1  0.919543  0.457326  0.521388  1
  H  H224  1  0.557625  0.184555  0.560321  1
  H  H225  1  0.233217  0.907185  0.588212  1
  H  H226  1  0.582140  0.388350  0.531270  1
  H  H227  1  0.226269  0.117378  0.569000  1
  H  H228  1  0.943678  0.662218  0.492262  1
  H  H229  1  0.990340  0.319884  0.540613  1
  H  H230  1  0.626013  0.048718  0.578108  1
  H  H231  1  0.352525  0.592731  0.501624  1
  H  H232  1  0.210783  0.380115  0.509318  1
  H  H233  1  0.847227  0.107874  0.547043  1
  H  H234  1  0.473841  0.835533  0.582513  1
  H  H235  1  0.389620  0.764622  0.691809  1
  H  H236  1  0.245119  0.272604  0.613107  1
  H  H237  1  0.751782  0.067352  0.659260  1
  H  H238  1  0.308883  0.484731  0.707518  1
  H  H239  1  0.910601  0.222103  0.707969  1
  H  H240  1  0.864896  0.765086  0.637490  1
  H  H241  1  0.853186  0.519277  0.698289  1
  H  H242  1  0.637095  0.062126  0.621605  1
  H  H243  1  0.393416  0.755394  0.636999  1
  H  H244  1  0.812051  0.728467  0.679799  1
  H  H245  1  0.530341  0.445507  0.705935  1
  H  H246  1  0.210019  0.976312  0.621684  1
  H  H247  1  0.104103  0.679153  0.682041  1
  H  H248  1  0.047334  0.194192  0.603632  1
  H  H249  1  0.754381  0.909647  0.637275  1
  H  H250  1  0.016611  0.400068  0.703433  1
  H  H251  1  0.908957  0.985350  0.608220  1
  H  H252  1  0.452627  0.705631  0.665905  1
  H  H253  1  0.675673  0.397254  0.629561  1
  H  H254  1  0.268968  0.199854  0.684204  1
  H  H255  1  0.091459  0.899571  0.691185  1
  H  H256  1  0.964615  0.588407  0.698604  1
  H  H257  1  0.663149  0.188614  0.630940  1
  H  H258  1  0.371143  0.937605  0.681555  1
  H  H259  1  0.460757  0.492804  0.601812  1
  H  H260  1  0.008601  0.186592  0.659136  1
  H  H261  1  0.625744  0.034227  0.701610  1
  H  H262  1  0.033377  0.391058  0.612887  1
  H  H263  1  0.461909  0.127687  0.663289  1
  H  H264  1  0.339541  0.837378  0.694182  1
  H  H265  1  0.504494  0.319056  0.621401  1
  H  H266  1  0.134110  0.068621  0.667471  1
  H  H267  1  0.801584  0.807340  0.690922  1
  H  H268  1  0.507729  0.602974  0.695843  1
  H  H269  1  0.346897  0.132828  0.635585  1
  H  H270  1  0.816492  0.892347  0.682520  1
  H  H271  1  0.045991  0.557511  0.642560  1
  H  H272  1  0.630884  0.358408  0.699635  1
  H  H273  1  0.463611  0.853145  0.624251  1
  H  H274  1  0.485243  0.622214  0.612260  1
  H  H275  1  0.047089  0.374575  0.648400  1
  H  H276  1  0.827530  0.037807  0.703891  1
  H  H277  1  0.782113  0.646844  0.631960  1
  H  H278  1  0.625164  0.310934  0.662127  1
  H  H279  1  0.977817  0.019594  0.693672  1
  H  H280  1  0.484377  0.554838  0.642970  1
  H  H281  1  0.978055  0.265559  0.716613  1
  H  H282  1  0.815362  0.841434  0.596088  1
  H  H283  1  0.012916  0.485293  0.659043  1
  H  H284  1  0.326714  0.269728  0.693215  1
  H  H285  1  0.270797  0.733028  0.607477  1
  H  H286  1  0.127323  0.556386  0.614521  1
  H  H287  1  0.688075  0.221442  0.673885  1
  H  H288  1  0.497763  0.014093  0.690648  1
