# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.88441154
_cell_length_b   8.39793697
_cell_length_c   44.67374460
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.27382005
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH3
_chemical_formula_sum   'Al72 H216'
_cell_volume   6290.88022087
_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  0.580246  0.780224  0.397353  1
  Al  Al2  1  0.099034  0.844888  0.391432  1
  Al  Al3  1  0.610057  0.458021  0.397875  1
  Al  Al4  1  0.100443  0.537898  0.372580  1
  Al  Al5  1  0.715736  0.214843  0.421923  1
  Al  Al6  1  0.211900  0.312757  0.387009  1
  Al  Al7  1  0.724188  0.635568  0.401375  1
  Al  Al8  1  0.209730  0.602999  0.409853  1
  Al  Al9  1  0.708875  0.939365  0.397869  1
  Al  Al10  1  0.226365  0.999103  0.392788  1
  Al  Al11  1  0.588632  0.160157  0.391038  1
  Al  Al12  1  0.085099  0.163831  0.387705  1
  Al  Al13  1  0.562348  0.641826  0.453298  1
  Al  Al14  1  0.070529  0.711117  0.446214  1
  Al  Al15  1  0.562628  0.317441  0.448945  1
  Al  Al16  1  0.069644  0.410064  0.424779  1
  Al  Al17  1  0.676860  0.098081  0.477439  1
  Al  Al18  1  0.199912  0.182344  0.442267  1
  Al  Al19  1  0.707882  0.479966  0.451405  1
  Al  Al20  1  0.186031  0.469937  0.466738  1
  Al  Al21  1  0.699643  0.804481  0.453248  1
  Al  Al22  1  0.213087  0.855378  0.445429  1
  Al  Al23  1  0.560023  0.998168  0.439901  1
  Al  Al24  1  0.059686  1.028964  0.442589  1
  Al  Al25  1  0.524279  0.488123  0.539342  1
  Al  Al26  1  0.038679  0.583990  0.501296  1
  Al  Al27  1  0.536454  0.185997  0.513616  1
  Al  Al28  1  0.047817  0.277520  0.479467  1
  Al  Al29  1  0.636900  0.971992  0.545625  1
  Al  Al30  1  0.161493  1.048506  0.497987  1
  Al  Al31  1  0.642789  0.397267  0.502384  1
  Al  Al32  1  0.122209  0.325801  0.530561  1
  Al  Al33  1  0.653727  0.663795  0.532551  1
  Al  Al34  1  0.175913  0.733434  0.500690  1
  Al  Al35  1  0.565240  0.867365  0.496209  1
  Al  Al36  1  0.034391  0.900305  0.516143  1
  Al  Al37  1  0.490530  0.393739  0.596590  1
  Al  Al38  1  0.000358  0.462586  0.579696  1
  Al  Al39  1  0.503008  0.082061  0.583331  1
  Al  Al40  1  0.004612  0.159244  0.551155  1
  Al  Al41  1  0.617001  0.869610  0.607099  1
  Al  Al42  1  0.125624  0.929868  0.569070  1
  Al  Al43  1  0.627101  0.252306  0.571855  1
  Al  Al44  1  0.109844  0.218967  0.594607  1
  Al  Al45  1  0.625480  0.552552  0.591232  1
  Al  Al46  1  0.125593  0.615507  0.554967  1
  Al  Al47  1  0.514331  0.783314  0.561638  1
  Al  Al48  1  -0.009643  0.782839  0.573465  1
  Al  Al49  1  0.444542  0.296648  0.651002  1
  Al  Al50  1  -0.048257  0.321039  0.636973  1
  Al  Al51  1  0.459983  0.983607  0.644209  1
  Al  Al52  1  -0.021053  1.037076  0.609824  1
  Al  Al53  1  0.590839  0.779485  0.664178  1
  Al  Al54  1  0.099793  0.792573  0.625100  1
  Al  Al55  1  0.594764  0.137936  0.644619  1
  Al  Al56  1  0.088271  0.099271  0.652097  1
  Al  Al57  1  0.585490  0.461009  0.652214  1
  Al  Al58  1  0.103108  0.466068  0.631452  1
  Al  Al59  1  0.481388  0.688822  0.620855  1
  Al  Al60  1  -0.043536  0.644454  0.630220  1
  Al  Al61  1  0.412851  0.170899  0.703846  1
  Al  Al62  1  -0.041953  0.189295  0.692586  1
  Al  Al63  1  0.430524  0.862479  0.698564  1
  Al  Al64  1  -0.049946  0.906001  0.664248  1
  Al  Al65  1  0.544148  0.640880  0.712556  1
  Al  Al66  1  0.067505  0.661832  0.679464  1
  Al  Al67  1  0.557619  1.019469  0.701034  1
  Al  Al68  1  0.060871  0.943833  0.702714  1
  Al  Al69  1  0.535829  0.335558  0.703452  1
  Al  Al70  1  0.081001  0.349314  0.688421  1
  Al  Al71  1  0.432282  0.577881  0.676233  1
  Al  Al72  1  -0.059580  0.509442  0.685055  1
  H  H73  1  0.517088  0.357653  0.361704  1
  H  H74  1  0.116293  0.497305  0.321691  1
  H  H75  1  0.863048  0.530912  0.360822  1
  H  H76  1  0.258229  0.736007  0.347745  1
  H  H77  1  0.648044  0.620215  0.360292  1
  H  H78  1  0.062123  0.565141  0.323922  1
  H  H79  1  0.113963  0.872790  0.341020  1
  H  H80  1  0.508735  0.774011  0.353740  1
  H  H81  1  0.666076  0.294305  0.356925  1
  H  H82  1  0.049724  0.270034  0.342168  1
  H  H83  1  0.565913  1.053069  0.349456  1
  H  H84  1  0.182749  0.126399  0.351561  1
  H  H85  1  0.743508  0.385909  0.380762  1
  H  H86  1  0.193929  0.428448  0.343213  1
  H  H87  1  0.815165  0.102132  0.390343  1
  H  H88  1  0.290217  0.267994  0.342191  1
  H  H89  1  0.616416  0.944856  0.357249  1
  H  H90  1  0.005764  0.720999  0.368108  1
  H  H91  1  0.491875  1.002197  0.392540  1
  H  H92  1  0.050810  0.989382  0.349513  1
  H  H93  1  0.552656  0.680431  0.348852  1
  H  H94  1  0.154792  0.735952  0.347950  1
  H  H95  1  0.696053  0.126626  0.360295  1
  H  H96  1  0.352435  1.033547  0.377026  1
  H  H97  1  0.751250  0.771581  0.357281  1
  H  H98  1  0.272548  0.853129  0.350170  1
  H  H99  1  0.889500  0.580405  0.341005  1
  H  H100  1  0.427515  1.014476  0.325734  1
  H  H101  1  0.826643  0.999993  0.375073  1
  H  H102  1  0.334828  0.206004  0.329823  1
  H  H103  1  0.787089  0.873137  0.356133  1
  H  H104  1  0.389856  0.107220  0.321746  1
  H  H105  1  0.012837  0.357997  0.356664  1
  H  H106  1  0.589193  0.357535  0.351039  1
  H  H107  1  0.841067  0.512662  0.338267  1
  H  H108  1  0.308393  0.483312  0.377010  1
  H  H109  1  0.453457  0.191364  0.435913  1
  H  H110  1  -0.030836  0.294856  0.400695  1
  H  H111  1  0.812853  0.276291  0.457703  1
  H  H112  1  0.309109  0.311010  0.422148  1
  H  H113  1  0.487342  0.590048  0.396275  1
  H  H114  1  -0.039658  0.590179  0.426283  1
  H  H115  1  -0.025483  0.868507  0.415550  1
  H  H116  1  0.430812  0.639293  0.455415  1
  H  H117  1  0.470394  0.295063  0.378193  1
  H  H118  1  -0.035420  0.273651  0.436381  1
  H  H119  1  0.455837  0.890623  0.415673  1
  H  H120  1  -0.003620  1.025664  0.368281  1
  H  H121  1  0.832704  0.161138  0.441352  1
  H  H122  1  0.329120  0.177440  0.394499  1
  H  H123  1  0.810782  0.996249  0.484779  1
  H  H124  1  0.313899  1.011045  0.431804  1
  H  H125  1  0.453272  0.728852  0.404685  1
  H  H126  1  -0.053673  0.665053  0.456960  1
  H  H127  1  0.464549  0.856384  0.459439  1
  H  H128  1  -0.053114  1.012347  0.417171  1
  H  H129  1  0.449750  0.509162  0.446666  1
  H  H130  1  -0.018568  0.587294  0.393176  1
  H  H131  1  0.817435  0.870179  0.428908  1
  H  H132  1  0.325322  0.845815  0.475640  1
  H  H133  1  0.829513  0.764943  0.405953  1
  H  H134  1  0.294020  0.601889  0.446784  1
  H  H135  1  0.826569  0.543114  0.430822  1
  H  H136  1  0.336181  0.565957  0.391739  1
  H  H137  1  0.818286  0.898463  0.466889  1
  H  H138  1  0.347218  0.909781  0.371820  1
  H  H139  1  0.808468  0.616634  0.461261  1
  H  H140  1  0.302922  0.774974  0.406179  1
  H  H141  1  -0.074700  0.375104  0.464065  1
  H  H142  1  0.467439  0.291509  0.410566  1
  H  H143  1  0.805016  0.401844  0.408732  1
  H  H144  1  0.311204  0.303721  0.456880  1
  H  H145  1  0.405586  0.119890  0.498822  1
  H  H146  1  -0.047423  0.095796  0.474256  1
  H  H147  1  0.697051  0.174240  0.526553  1
  H  H148  1  0.254193  0.235225  0.489020  1
  H  H149  1  0.465468  0.366179  0.481945  1
  H  H150  1  -0.022024  0.377798  0.521100  1
  H  H151  1  -0.087223  0.652581  0.486346  1
  H  H152  1  0.392621  0.538222  0.530281  1
  H  H153  1  0.464828  1.054007  0.477265  1
  H  H154  1  -0.064346  0.116759  0.506673  1
  H  H155  1  0.445236  0.833078  0.516990  1
  H  H156  1  -0.027629  0.893883  0.469454  1
  H  H157  1  0.757611  1.007116  0.517604  1
  H  H158  1  0.287903  1.023327  0.472922  1
  H  H159  1  0.749336  0.803429  0.557696  1
  H  H160  1  0.283196  0.889700  0.510337  1
  H  H161  1  0.492629  0.645214  0.497078  1
  H  H162  1  -0.056201  0.604799  0.539452  1
  H  H163  1  0.407904  0.676793  0.540617  1
  H  H164  1  -0.077739  0.779092  0.505312  1
  H  H165  1  0.424398  0.403121  0.512059  1
  H  H166  1  -0.074145  0.432212  0.490440  1
  H  H167  1  0.705675  0.856287  0.503865  1
  H  H168  1  0.253942  0.640958  0.542893  1
  H  H169  1  0.745854  0.569962  0.495959  1
  H  H170  1  0.220752  0.485671  0.519274  1
  H  H171  1  0.778716  0.393625  0.510488  1
  H  H172  1  0.320578  0.445917  0.471863  1
  H  H173  1  0.790150  0.710084  0.529049  1
  H  H174  1  0.315120  0.736589  0.494832  1
  H  H175  1  0.802361  0.583596  0.521342  1
  H  H176  1  0.293745  0.563161  0.490650  1
  H  H177  1  0.880342  0.168183  0.532707  1
  H  H178  1  0.396448  0.240477  0.509860  1
  H  H179  1  0.772870  0.267863  0.492416  1
  H  H180  1  0.250425  0.192900  0.521425  1
  H  H181  1  0.352263  0.930516  0.563281  1
  H  H182  1  0.890424  1.027460  0.550810  1
  H  H183  1  0.694844  0.083374  0.610027  1
  H  H184  1  0.207511  0.107137  0.547253  1
  H  H185  1  0.448680  0.276058  0.551930  1
  H  H186  1  -0.087095  0.261060  0.587092  1
  H  H187  1  0.871699  0.429398  0.563375  1
  H  H188  1  0.356971  0.394874  0.614596  1
  H  H189  1  0.435768  0.994782  0.541753  1
  H  H190  1  0.875167  0.958442  0.582406  1
  H  H191  1  0.396505  0.820974  0.587405  1
  H  H192  1  -0.091653  0.861868  0.532935  1
  H  H193  1  0.728184  0.944840  0.583886  1
  H  H194  1  0.230672  0.895022  0.536027  1
  H  H195  1  0.731845  0.687945  0.611064  1
  H  H196  1  0.241087  0.801545  0.590277  1
  H  H197  1  0.400161  0.534738  0.565568  1
  H  H198  1  0.875186  0.487654  0.604462  1
  H  H199  1  0.373931  0.562133  0.603588  1
  H  H200  1  0.885422  0.640911  0.572666  1
  H  H201  1  0.383077  0.247466  0.591551  1
  H  H202  1  0.884512  0.329011  0.544105  1
  H  H203  1  0.739666  0.642357  0.573457  1
  H  H204  1  0.190989  0.574744  0.600773  1
  H  H205  1  0.708887  0.421638  0.548970  1
  H  H206  1  0.195013  0.382466  0.572464  1
  H  H207  1  0.763959  0.237702  0.572231  1
  H  H208  1  0.299001  0.333720  0.543996  1
  H  H209  1  0.759695  0.517877  0.600131  1
  H  H210  1  0.251578  0.660308  0.571435  1
  H  H211  1  0.740267  0.359637  0.591469  1
  H  H212  1  0.288256  0.348780  0.566325  1
  H  H213  1  0.844176  0.095472  0.605945  1
  H  H214  1  0.356825  1.038584  0.551396  1
  H  H215  1  0.747044  0.108418  0.558977  1
  H  H216  1  0.229327  1.077210  0.583516  1
  H  H217  1  0.316425  0.740313  0.685779  1
  H  H218  1  0.849150  0.830529  0.634424  1
  H  H219  1  0.680218  0.969755  0.679310  1
  H  H220  1  0.201653  0.961107  0.638613  1
  H  H221  1  0.382084  0.095471  0.606827  1
  H  H222  1  0.850893  1.031946  0.637369  1
  H  H223  1  0.814598  0.335871  0.645583  1
  H  H224  1  0.277912  0.264608  0.708829  1
  H  H225  1  0.356837  0.841639  0.632267  1
  H  H226  1  0.857174  0.726374  0.667489  1
  H  H227  1  0.353355  0.673716  0.637192  1
  H  H228  1  0.866768  0.784355  0.597196  1
  H  H229  1  0.712727  0.744489  0.643945  1
  H  H230  1  0.227374  0.846083  0.618047  1
  H  H231  1  0.667778  0.579228  0.690553  1
  H  H232  1  0.193532  0.627628  0.657570  1
  H  H233  1  0.314594  0.398825  0.646206  1
  H  H234  1  0.848008  0.333978  0.676086  1
  H  H235  1  0.327146  0.441074  0.672848  1
  H  H236  1  0.846738  0.534114  0.648582  1
  H  H237  1  0.340512  0.141229  0.660403  1
  H  H238  1  0.826223  0.217936  0.628579  1
  H  H239  1  0.698405  0.550159  0.636574  1
  H  H240  1  0.179876  0.509512  0.688695  1
  H  H241  1  0.673496  0.310758  0.619773  1
  H  H242  1  0.188626  0.265315  0.659433  1
  H  H243  1  0.716751  0.124875  0.666498  1
  H  H244  1  0.242465  0.153671  0.607427  1
  H  H245  1  0.688561  0.415182  0.687932  1
  H  H246  1  0.224422  0.555969  0.631744  1
  H  H247  1  0.689654  0.273255  0.670954  1
  H  H248  1  0.213978  0.277074  0.625168  1
  H  H249  1  0.833707  0.915032  0.690557  1
  H  H250  1  0.328837  0.976001  0.655020  1
  H  H251  1  0.706878  0.952645  0.641323  1
  H  H252  1  0.162681  0.848019  0.671945  1
  H  H253  1  0.448845  0.758016  0.747032  1
  H  H254  1  0.860419  0.581824  0.724343  1
  H  H255  1  0.513433  0.875203  0.740666  1
  H  H256  1  0.138248  0.916774  0.742984  1
  H  H257  1  0.310781  1.009543  0.709469  1
  H  H258  1  -0.041764  0.757843  0.709294  1
  H  H259  1  0.840912  0.189697  0.721734  1
  H  H260  1  0.395360  0.095514  0.753592  1
  H  H261  1  0.334098  0.695353  0.710674  1
  H  H262  1  0.728010  0.599721  0.757229  1
  H  H263  1  0.407355  0.430040  0.720054  1
  H  H264  1  0.819869  0.555408  0.708759  1
  H  H265  1  0.624594  0.812015  0.729446  1
  H  H266  1  0.170660  0.840103  0.728529  1
  H  H267  1  0.476797  0.470873  0.743460  1
  H  H268  1  0.077550  0.549040  0.725582  1
  H  H269  1  0.306178  0.314224  0.726340  1
  H  H270  1  -0.036211  1.010207  0.735153  1
  H  H271  1  0.435098  0.187420  0.754737  1
  H  H272  1  0.871676  0.273818  0.731752  1
  H  H273  1  0.343712  1.001313  0.732679  1
  H  H274  1  0.850893  1.037366  0.695102  1
  H  H275  1  0.619005  0.445361  0.737030  1
  H  H276  1  -0.012532  0.382771  0.725986  1
  H  H277  1  0.650639  0.168475  0.720400  1
  H  H278  1  0.008822  0.105098  0.739644  1
  H  H279  1  0.620921  0.114364  0.741055  1
  H  H280  1  0.154517  0.109561  0.698650  1
  H  H281  1  0.558361  0.464522  0.751365  1
  H  H282  1  0.139147  0.368870  0.734509  1
  H  H283  1  0.534025  0.169947  0.743933  1
  H  H284  1  0.134387  0.245781  0.733140  1
  H  H285  1  0.738781  0.696149  0.765189  1
  H  H286  1  0.383892  0.727346  0.737961  1
  H  H287  1  0.671634  0.847770  0.706335  1
  H  H288  1  0.042133  0.715790  0.729140  1
