# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88836762
_cell_length_b   26.78858725
_cell_length_c   80.81793995
_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   6253.31138808
_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  0.806306  0.071866  0.125391  1
  Al  Al2  1  0.197907  0.682146  0.164935  1
  Al  Al3  1  0.861110  0.288288  0.194220  1
  Al  Al4  1  0.831910  0.130538  0.151485  1
  Al  Al5  1  0.786797  0.748649  0.184889  1
  Al  Al6  1  0.865601  0.365981  0.216312  1
  Al  Al7  1  0.409624  0.838545  0.175844  1
  Al  Al8  1  0.366539  0.453067  0.210595  1
  Al  Al9  1  0.365069  0.222107  0.142882  1
  Al  Al10  1  0.306404  0.152081  0.121208  1
  Al  Al11  1  0.648887  0.769562  0.152151  1
  Al  Al12  1  0.358073  0.376388  0.186166  1
  Al  Al13  1  0.402003  0.913591  0.199649  1
  Al  Al14  1  1.165397  0.715049  0.130462  1
  Al  Al15  1  0.365533  0.299284  0.164074  1
  Al  Al16  1  0.892083  0.826043  0.206282  1
  Al  Al17  1  0.672835  0.638912  0.140947  1
  Al  Al18  1  0.864823  0.209517  0.172500  1
  Al  Al19  1  0.900301  0.905068  0.229779  1
  Al  Al20  1  0.873644  0.525497  0.263019  1
  Al  Al21  1  0.906864  0.152586  0.295149  1
  Al  Al22  1  0.896605  0.988050  0.251264  1
  Al  Al23  1  0.880599  0.609033  0.286908  1
  Al  Al24  1  0.918950  0.235761  0.320672  1
  Al  Al25  1  0.380550  0.696095  0.280513  1
  Al  Al26  1  0.414294  0.322694  0.313903  1
  Al  Al27  1  0.399673  0.076121  0.243348  1
  Al  Al28  1  0.403351  0.992083  0.221672  1
  Al  Al29  1  0.382237  0.612344  0.257150  1
  Al  Al30  1  0.401707  0.239856  0.291031  1
  Al  Al31  1  0.386663  0.778817  0.302555  1
  Al  Al32  1  0.348890  0.531232  0.233326  1
  Al  Al33  1  0.400035  0.157858  0.265689  1
  Al  Al34  1  0.877302  0.691602  0.310264  1
  Al  Al35  1  0.866828  0.443641  0.240378  1
  Al  Al36  1  0.906080  0.070406  0.273190  1
  Al  Al37  1  0.882994  0.778976  0.331688  1
  Al  Al38  1  0.909006  0.401183  0.366096  1
  Al  Al39  1  0.866845  1.018454  0.403376  1
  Al  Al40  1  0.890122  0.855104  0.357661  1
  Al  Al41  1  0.912919  0.480388  0.395018  1
  Al  Al42  1  0.869568  0.093664  0.426968  1
  Al  Al43  1  0.411181  0.566893  0.388012  1
  Al  Al44  1  0.371181  0.181303  0.420648  1
  Al  Al45  1  0.386586  0.941525  0.352114  1
  Al  Al46  1  0.379646  0.866680  0.327484  1
  Al  Al47  1  0.409816  0.488459  0.365205  1
  Al  Al48  1  0.359747  0.106365  0.396757  1
  Al  Al49  1  0.393200  0.646503  0.410444  1
  Al  Al50  1  0.414237  0.400784  0.337093  1
  Al  Al51  1  0.374645  1.023158  0.373948  1
  Al  Al52  1  0.900702  0.557298  0.418309  1
  Al  Al53  1  0.914301  0.314795  0.344036  1
  Al  Al54  1  0.876850  0.934907  0.382033  1
  Al  Al55  1  0.886053  0.638283  0.440088  1
  Al  Al56  1  0.881385  0.249896  0.474034  1
  Al  Al57  1  0.890251  0.859685  0.508718  1
  Al  Al58  1  0.884923  0.709464  0.464633  1
  Al  Al59  1  0.894642  0.328973  0.496168  1
  Al  Al60  1  0.845310  0.924683  0.532111  1
  Al  Al61  1  0.397090  0.417504  0.484136  1
  Al  Al62  1  0.353720  1.005025  0.528780  1
  Al  Al63  1  0.387391  0.798967  0.456651  1
  Al  Al64  1  0.377581  0.725861  0.433823  1
  Al  Al65  1  0.384731  0.336757  0.465649  1
  Al  Al66  1  0.377396  0.951304  0.501955  1
  Al  Al67  1  0.422420  0.489258  0.505558  1
  Al  Al68  1  0.380017  0.260007  0.443748  1
  Al  Al69  1  0.382719  0.877255  0.478949  1
  Al  Al70  1  0.914128  0.411375  0.514332  1
  Al  Al71  1  0.872446  0.171529  0.450422  1
  Al  Al72  1  0.879099  0.787126  0.486345  1
  H  H73  1  0.643212  0.057432  0.166905  1
  H  H74  1  0.666974  0.740546  0.212122  1
  H  H75  1  0.860949  0.433185  0.116587  1
  H  H76  1  0.915757  1.016916  0.199618  1
  H  H77  1  0.664369  0.718804  0.107367  1
  H  H78  1  1.166186  0.403917  0.158635  1
  H  H79  1  0.322995  0.060263  0.148262  1
  H  H80  1  0.292626  0.696044  0.199210  1
  H  H81  1  0.723623  0.469587  0.117939  1
  H  H82  1  0.734552  0.988041  0.123383  1
  H  H83  1  0.709555  0.631869  0.179331  1
  H  H84  1  0.827360  0.324215  0.089679  1
  H  H85  1  0.926316  0.850309  0.096749  1
  H  H86  1  0.184958  0.572991  0.134848  1
  H  H87  1  1.078785  0.128585  0.179450  1
  H  H88  1  0.369011  0.811083  0.227639  1
  H  H89  1  1.168154  0.596273  0.123076  1
  H  H90  1  0.377341  0.159581  0.188248  1
  H  H91  1  1.132534  0.801965  0.132415  1
  H  H92  1  0.860199  0.443665  0.188391  1
  H  H93  1  0.803038  0.129154  0.101702  1
  H  H94  1  0.334297  0.847074  0.146538  1
  H  H95  1  0.292511  0.494324  0.171253  1
  H  H96  1  0.288185  0.212115  0.103285  1
  H  H97  1  0.298649  0.058636  0.105865  1
  H  H98  1  0.407858  0.595729  0.164538  1
  H  H99  1  0.357242  0.217429  0.195403  1
  H  H100  1  0.876796  0.996042  0.112036  1
  H  H101  1  0.582584  0.569820  0.154647  1
  H  H102  1  0.903730  0.213536  0.209961  1
  H  H103  1  1.072336  1.018944  0.141487  1
  H  H104  1  0.935733  0.665610  0.191834  1
  H  H105  1  0.842790  0.351463  0.091047  1
  H  H106  1  0.923105  0.907415  0.176068  1
  H  H107  1  0.874713  0.519319  0.208792  1
  H  H108  1  0.863834  0.288718  0.140241  1
  H  H109  1  0.899801  0.960590  0.184630  1
  H  H110  1  0.665167  0.665619  0.114190  1
  H  H111  1  0.871028  0.356776  0.153528  1
  H  H112  1  0.420160  0.967701  0.158275  1
  H  H113  1  0.413834  0.600506  0.207751  1
  H  H114  1  0.365938  0.355717  0.126582  1
  H  H115  1  0.513436  0.886156  0.152379  1
  H  H116  1  0.373534  0.513831  0.181100  1
  H  H117  1  0.440283  0.234990  0.114118  1
  H  H118  1  0.460934  0.938110  0.151348  1
  H  H119  1  0.263957  0.578855  0.199299  1
  H  H120  1  0.352960  0.330772  0.118246  1
  H  H121  1  0.831066  0.080831  0.175441  1
  H  H122  1  0.922165  0.829406  0.090760  1
  H  H123  1  0.810158  0.448378  0.128539  1
  H  H124  1  0.382011  1.027516  0.197414  1
  H  H125  1  0.663328  0.760371  0.113575  1
  H  H126  1  0.369736  0.433597  0.164281  1
  H  H127  1  0.620679  0.991197  0.278038  1
  H  H128  1  0.376242  0.622796  0.309203  1
  H  H129  1  0.613521  0.360424  0.242877  1
  H  H130  1  1.104317  0.911587  0.302933  1
  H  H131  1  0.921618  0.643312  0.235715  1
  H  H132  1  0.199033  0.282813  0.260285  1
  H  H133  1  0.377923  0.949339  0.270809  1
  H  H134  1  1.046717  0.565659  0.312739  1
  H  H135  1  0.360552  0.318091  0.232314  1
  H  H136  1  0.862456  0.881179  0.257690  1
  H  H137  1  1.049801  0.483751  0.291437  1
  H  H138  1  0.819721  0.245066  0.218888  1
  H  H139  1  0.977477  0.768898  0.229709  1
  H  H140  1  1.076558  0.401416  0.264617  1
  H  H141  1  1.084961  1.031898  0.298728  1
  H  H142  1  0.375969  0.710947  0.332332  1
  H  H143  1  0.374951  0.455841  0.262858  1
  H  H144  1  0.405533  0.083511  0.295755  1
  H  H145  1  0.868506  0.682075  0.258465  1
  H  H146  1  0.901972  0.308034  0.291365  1
  H  H147  1  0.901108  0.060966  0.221186  1
  H  H148  1  0.471821  0.732977  0.253894  1
  H  H149  1  0.551155  0.366227  0.288601  1
  H  H150  1  0.257359  0.109186  0.215106  1
  H  H151  1  0.404563  0.848395  0.242738  1
  H  H152  1  0.377718  0.541060  0.284816  1
  H  H153  1  0.414720  0.170359  0.316303  1
  H  H154  1  0.833221  0.842113  0.250786  1
  H  H155  1  0.822991  0.463567  0.284112  1
  H  H156  1  0.902065  0.096058  0.317686  1
  H  H157  1  1.083202  0.916959  0.266546  1
  H  H158  1  0.828180  0.542233  0.305873  1
  H  H159  1  1.034049  0.287819  0.226909  1
  H  H160  1  0.894344  0.764229  0.280160  1
  H  H161  1  0.922245  0.392435  0.314739  1
  H  H162  1  0.902841  0.144543  0.243099  1
  H  H163  1  0.880851  0.846745  0.305555  1
  H  H164  1  0.817957  0.590863  0.225071  1
  H  H165  1  0.888812  0.225159  0.268942  1
  H  H166  1  0.561417  0.850833  0.285999  1
  H  H167  1  0.310496  0.477044  0.322907  1
  H  H168  1  0.493855  0.229425  0.248298  1
  H  H169  1  0.307037  0.762208  0.260265  1
  H  H170  1  0.329571  0.390071  0.295359  1
  H  H171  1  0.432193  0.137604  0.221343  1
  H  H172  1  0.335565  0.829252  0.278819  1
  H  H173  1  0.547847  0.455964  0.315862  1
  H  H174  1  0.296023  0.203473  0.241441  1
  H  H175  1  0.897003  1.001687  0.292652  1
  H  H176  1  0.867741  0.732119  0.225829  1
  H  H177  1  0.867946  0.373613  0.257894  1
  H  H178  1  0.437419  0.924880  0.305518  1
  H  H179  1  0.342392  0.656468  0.234530  1
  H  H180  1  0.369826  0.300899  0.269563  1
  H  H181  1  0.387705  0.865813  0.380518  1
  H  H182  1  0.413082  0.488069  0.417898  1
  H  H183  1  0.428032  0.245330  0.343228  1
  H  H184  1  0.180684  0.806757  0.421996  1
  H  H185  1  0.226149  0.552715  0.345278  1
  H  H186  1  1.070183  0.159732  0.375250  1
  H  H187  1  1.093214  0.810022  0.382925  1
  H  H188  1  1.122936  0.432573  0.418790  1
  H  H189  1  1.140300  0.190261  0.345150  1
  H  H190  1  0.760757  0.737634  0.364015  1
  H  H191  1  0.861254  0.360570  0.400715  1
  H  H192  1  0.819508  0.115189  0.328337  1
  H  H193  1  0.964691  0.644921  0.335381  1
  H  H194  1  1.012725  0.273871  0.369259  1
  H  H195  1  0.938801  0.894594  0.407835  1
  H  H196  1  0.382492  0.570079  0.441492  1
  H  H197  1  0.404423  0.332851  0.366399  1
  H  H198  1  0.360318  0.951189  0.405290  1
  H  H199  1  0.911359  0.557959  0.365469  1
  H  H200  1  0.860911  0.193293  0.399271  1
  H  H201  1  0.886839  0.937807  0.329773  1
  H  H202  1  0.498192  0.619445  0.363267  1
  H  H203  1  0.529837  0.246500  0.393744  1
  H  H204  1  0.566910  0.996475  0.322633  1
  H  H205  1  0.389294  0.789754  0.353629  1
  H  H206  1  0.408690  0.419368  0.387326  1
  H  H207  1  0.370815  1.022838  0.426854  1
  H  H208  1  0.852457  0.719218  0.353160  1
  H  H209  1  0.885800  0.346479  0.388876  1
  H  H210  1  0.866330  1.006117  0.431459  1
  H  H211  1  0.886677  0.784207  0.376434  1
  H  H212  1  0.911242  0.406832  0.412156  1
  H  H213  1  0.919562  0.163775  0.339432  1
  H  H214  1  0.911697  0.634887  0.388175  1
  H  H215  1  0.883287  0.251093  0.421913  1
  H  H216  1  0.889942  1.009681  0.351719  1
  H  H217  1  0.877790  0.716311  0.411307  1
  H  H218  1  0.913038  0.464232  0.344516  1
  H  H219  1  0.859805  0.091774  0.374374  1
  H  H220  1  0.431160  0.715569  0.392732  1
  H  H221  1  0.391817  0.333672  0.427102  1
  H  H222  1  0.479970  0.094004  0.356439  1
  H  H223  1  0.328998  0.651699  0.365377  1
  H  H224  1  0.376618  0.275736  0.399012  1
  H  H225  1  0.398035  1.023538  0.328444  1
  H  H226  1  0.267490  0.689283  0.384708  1
  H  H227  1  0.357605  0.303617  0.418158  1
  H  H228  1  0.314461  0.066778  0.348914  1
  H  H229  1  0.747091  0.868348  0.401099  1
  H  H230  1  0.700401  0.624907  0.329822  1
  H  H231  1  0.796404  0.248308  0.363129  1
  H  H232  1  0.396011  0.786455  0.413446  1
  H  H233  1  0.491679  0.532650  0.339543  1
  H  H234  1  0.428100  0.168437  0.376316  1
  H  H235  1  0.883922  0.713903  0.520285  1
  H  H236  1  0.415140  0.410809  0.536139  1
  H  H237  1  0.804845  0.126432  0.476330  1
  H  H238  1  0.556934  0.679228  0.559051  1
  H  H239  1  0.887505  0.397122  0.453134  1
  H  H240  1  0.873429  1.021562  0.499157  1
  H  H241  1  0.371334  0.719483  0.488645  1
  H  H242  1  0.409631  0.344791  0.519485  1
  H  H243  1  0.369953  0.102477  0.450206  1
  H  H244  1  0.836498  0.640755  0.484068  1
  H  H245  1  0.911231  0.265171  0.515621  1
  H  H246  1  0.892163  1.023014  0.452791  1
  H  H247  1  1.009548  0.520688  0.445379  1
  H  H248  1  0.839036  0.131777  0.492504  1
  H  H249  1  0.889311  0.737994  0.531293  1
  H  H250  1  0.413645  0.459064  0.531870  1
  H  H251  1  0.374423  0.181184  0.472812  1
  H  H252  1  0.386008  0.790046  0.510161  1
  H  H253  1  0.891212  0.475104  0.472711  1
  H  H254  1  0.863156  0.068825  0.530731  1
  H  H255  1  0.896001  0.829430  0.437108  1
  H  H256  1  0.465495  0.502365  0.478214  1
  H  H257  1  0.394468  0.159331  0.521599  1
  H  H258  1  0.409362  0.911384  0.433915  1
  H  H259  1  0.388685  0.638967  0.463397  1
  H  H260  1  0.386084  0.217974  0.494267  1
  H  H261  1  0.350376  0.957309  0.551450  1
  H  H262  1  0.873818  0.607133  0.465143  1
  H  H263  1  0.795330  0.226606  0.500720  1
  H  H264  1  0.250076  0.853533  0.534620  1
  H  H265  1  1.004942  0.668545  0.491130  1
  H  H266  1  0.757181  0.294906  0.522896  1
  H  H267  1  1.059712  1.049025  0.459317  1
  H  H268  1  0.938555  0.553823  0.500752  1
  H  H269  1  0.855673  1.048879  0.544274  1
  H  H270  1  0.883546  0.868316  0.456291  1
  H  H271  1  0.438642  0.552768  0.526668  1
  H  H272  1  0.878777  0.330740  0.442660  1
  H  H273  1  0.876169  0.991143  0.483808  1
  H  H274  1  0.529241  0.583565  0.535806  1
  H  H275  1  0.286437  0.250072  0.546267  1
  H  H276  1  0.542813  0.960768  0.473295  1
  H  H277  1  1.168700  0.551898  0.489700  1
  H  H278  1  0.390147  0.186604  0.529191  1
  H  H279  1  0.369629  0.935180  0.442990  1
  H  H280  1  0.435743  0.595998  0.524193  1
  H  H281  1  0.361757  0.221171  0.539985  1
  H  H282  1  0.358667  0.943004  0.460994  1
  H  H283  1  1.027794  0.701586  0.531727  1
  H  H284  1  0.828067  0.492328  0.439128  1
  H  H285  1  0.983383  0.102305  0.486349  1
  H  H286  1  0.519373  0.706439  0.559820  1
  H  H287  1  0.391798  0.416717  0.455412  1
  H  H288  1  0.388604  1.041178  0.505232  1
