# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99197009
_cell_length_b   14.98629867
_cell_length_c   51.21659872
_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   5366.66738184
_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  0.577071  0.474616  0.340927  1
  Al  Al2  1  0.412058  0.119383  0.349157  1
  Al  Al3  1  0.425366  0.877648  0.307214  1
  Al  Al4  1  0.949573  0.501297  0.334320  1
  Al  Al5  1  0.978072  0.133772  0.355359  1
  Al  Al6  1  0.040653  0.896365  0.312284  1
  Al  Al7  1  0.053672  0.319894  0.350196  1
  Al  Al8  1  0.161094  0.065503  0.312842  1
  Al  Al9  1  0.216900  0.754375  0.332522  1
  Al  Al10  1  0.675982  0.325391  0.363947  1
  Al  Al11  1  0.746327  0.072709  0.317527  1
  Al  Al12  1  0.606908  0.736158  0.329119  1
  Al  Al13  1  0.888834  0.231561  0.313011  1
  Al  Al14  1  0.709706  0.913396  0.338527  1
  Al  Al15  1  0.808881  0.538352  0.379501  1
  Al  Al16  1  0.499617  0.263582  0.321917  1
  Al  Al17  1  0.262026  0.944164  0.351459  1
  Al  Al18  1  0.331837  0.545251  0.375853  1
  Al  Al19  1  0.491163  0.407593  0.427885  1
  Al  Al20  1  0.482934  0.045446  0.467364  1
  Al  Al21  1  0.471459  0.753692  0.386965  1
  Al  Al22  1  0.986251  0.410435  0.427184  1
  Al  Al23  1  0.984878  0.044974  0.467579  1
  Al  Al24  1  0.976351  0.746449  0.391328  1
  Al  Al25  1  0.151959  0.264581  0.478375  1
  Al  Al26  1  0.150061  0.969368  0.405580  1
  Al  Al27  1  0.152370  0.617960  0.440422  1
  Al  Al28  1  0.650443  0.263602  0.478631  1
  Al  Al29  1  0.652477  0.977706  0.409037  1
  Al  Al30  1  0.647037  0.617919  0.440984  1
  Al  Al31  1  0.818258  0.193804  0.421731  1
  Al  Al32  1  0.812401  0.828216  0.454261  1
  Al  Al33  1  0.817417  0.477975  0.490721  1
  Al  Al34  1  0.320742  0.186677  0.417810  1
  Al  Al35  1  0.312657  0.829494  0.454604  1
  Al  Al36  1  0.317026  0.478098  0.490442  1
  Al  Al37  1  0.480911  0.337747  0.539449  1
  Al  Al38  1  0.478973  0.975482  0.578138  1
  Al  Al39  1  0.480199  0.689682  0.503996  1
  Al  Al40  1  0.982865  0.336647  0.539580  1
  Al  Al41  1  0.976837  0.980530  0.575909  1
  Al  Al42  1  0.979714  0.690196  0.503832  1
  Al  Al43  1  0.144393  0.196007  0.588571  1
  Al  Al44  1  0.146752  0.901905  0.517004  1
  Al  Al45  1  0.144083  0.548553  0.552699  1
  Al  Al46  1  0.638952  0.192737  0.586969  1
  Al  Al47  1  0.645945  0.901949  0.516958  1
  Al  Al48  1  0.643747  0.549954  0.554013  1
  Al  Al49  1  0.814625  0.118653  0.528152  1
  Al  Al50  1  0.805066  0.759479  0.568142  1
  Al  Al51  1  0.807674  0.417238  0.599504  1
  Al  Al52  1  0.315794  0.118821  0.528246  1
  Al  Al53  1  0.312822  0.761036  0.567056  1
  Al  Al54  1  0.304510  0.409449  0.607088  1
  Al  Al55  1  0.463618  0.273868  0.647158  1
  Al  Al56  1  0.350150  0.950565  0.677456  1
  Al  Al57  1  0.456508  0.614938  0.619839  1
  Al  Al58  1  0.957849  0.229661  0.640172  1
  Al  Al59  1  0.982339  0.937205  0.687079  1
  Al  Al60  1  0.969213  0.612230  0.619968  1
  Al  Al61  1  0.160361  0.093216  0.696265  1
  Al  Al62  1  0.127416  0.830344  0.629720  1
  Al  Al63  1  0.134732  0.391347  0.656086  1
  Al  Al64  1  0.768719  0.124171  0.695348  1
  Al  Al65  1  0.630847  0.828202  0.629760  1
  Al  Al66  1  0.771076  0.348692  0.668542  1
  Al  Al67  1  0.794024  0.040704  0.648559  1
  Al  Al68  1  0.874745  0.735845  0.656423  1
  Al  Al69  1  0.043606  0.257469  0.690579  1
  Al  Al70  1  0.368189  0.093281  0.647901  1
  Al  Al71  1  0.236588  0.693124  0.659161  1
  Al  Al72  1  0.439590  0.211612  0.693308  1
  H  H73  1  0.529430  0.344223  0.288057  1
  H  H74  1  0.535989  0.986083  0.369174  1
  H  H75  1  0.544151  0.759003  0.288325  1
  H  H76  1  0.911133  0.246250  0.382795  1
  H  H77  1  -0.002966  0.988286  0.280400  1
  H  H78  1  0.693217  0.610413  0.304307  1
  H  H79  1  0.791731  0.374007  0.323312  1
  H  H80  1  0.751657  0.106596  0.388635  1
  H  H81  1  0.743768  0.837335  0.297952  1
  H  H82  1  0.693472  0.189506  0.346288  1
  H  H83  1  0.720543  0.851437  0.388486  1
  H  H84  1  0.710591  0.532017  0.303640  1
  H  H85  1  0.897455  0.337230  0.279228  1
  H  H86  1  0.693069  0.053332  0.359828  1
  H  H87  1  0.732772  0.682685  0.369974  1
  H  H88  1  0.103982  0.397199  0.312953  1
  H  H89  1  0.893302  0.996193  0.380167  1
  H  H90  1  0.075064  0.765085  0.291350  1
  H  H91  1  0.218658  0.209111  0.376112  1
  H  H92  1  0.246818  0.969264  0.281441  1
  H  H93  1  0.281305  0.530539  0.331093  1
  H  H94  1  0.626320  0.178143  0.289470  1
  H  H95  1  0.748647  0.791695  0.364408  1
  H  H96  1  0.553932  0.446078  0.384741  1
  H  H97  1  0.477873  0.402073  0.300847  1
  H  H98  1  0.462867  1.012206  0.320409  1
  H  H99  1  0.399005  0.661133  0.353514  1
  H  H100  1  0.360440  0.372342  0.347188  1
  H  H101  1  0.409516  0.148677  0.293509  1
  H  H102  1  0.460206  0.832665  0.350624  1
  H  H103  1  0.368584  0.270682  0.361472  1
  H  H104  1  0.407118  0.902186  0.390500  1
  H  H105  1  0.379611  0.679612  0.304267  1
  H  H106  1  0.576517  0.206931  0.391131  1
  H  H107  1  0.618835  0.983376  0.287423  1
  H  H108  1  0.724224  0.606626  0.341166  1
  H  H109  1  0.912787  0.397689  0.384540  1
  H  H110  1  0.927262  0.112638  0.281937  1
  H  H111  1  0.034766  0.640433  0.319657  1
  H  H112  1  0.381642  0.496205  0.310038  1
  H  H113  1  0.204779  0.062523  0.375824  1
  H  H114  1  0.201218  0.813648  0.280616  1
  H  H115  1  0.190691  0.301677  0.306841  1
  H  H116  1  0.016654  0.884359  0.374138  1
  H  H117  1  0.054823  0.573034  0.295985  1
  H  H118  1  0.857300  0.278842  0.270656  1
  H  H119  1  0.968342  0.996094  0.341244  1
  H  H120  1  0.053394  0.622610  0.362200  1
  H  H121  1  0.081723  0.164047  0.281723  1
  H  H122  1  0.908124  0.782100  0.335688  1
  H  H123  1  0.099152  0.454086  0.367490  1
  H  H124  1  0.031454  0.506400  0.291709  1
  H  H125  1  0.194491  0.207137  0.326893  1
  H  H126  1  0.199715  0.804412  0.370536  1
  H  H127  1  0.560960  0.263952  0.436487  1
  H  H128  1  0.564159  0.900422  0.473398  1
  H  H129  1  0.566083  0.614953  0.397030  1
  H  H130  1  0.902118  0.173466  0.488338  1
  H  H131  1  0.898464  0.879301  0.414500  1
  H  H132  1  0.902223  0.530618  0.450575  1
  H  H133  1  0.737895  0.388787  0.456232  1
  H  H134  1  0.732401  0.026956  0.495083  1
  H  H135  1  0.720125  0.741513  0.418309  1
  H  H136  1  0.736839  0.135914  0.459619  1
  H  H137  1  0.730262  0.778456  0.494705  1
  H  H138  1  0.737039  0.494469  0.419653  1
  H  H139  1  0.738812  0.334391  0.409385  1
  H  H140  1  0.732770  0.971228  0.450313  1
  H  H141  1  0.730080  0.620336  0.484614  1
  H  H142  1  0.900445  0.289779  0.451972  1
  H  H143  1  0.898282  0.917355  0.488861  1
  H  H144  1  0.897182  0.628281  0.413028  1
  H  H145  1  0.234192  0.119097  0.485429  1
  H  H146  1  0.228807  0.823262  0.411349  1
  H  H147  1  0.238367  0.475923  0.446559  1
  H  H148  1  0.569839  0.102154  0.428767  1
  H  H149  1  0.562302  0.740408  0.463502  1
  H  H150  1  0.566636  0.389025  0.499732  1
  H  H151  1  0.420356  0.313318  0.395282  1
  H  H152  1  0.394746  0.956398  0.433832  1
  H  H153  1  0.399098  0.602710  0.468716  1
  H  H154  1  0.401511  0.353588  0.468254  1
  H  H155  1  0.407068  0.067562  0.394771  1
  H  H156  1  0.398193  0.708657  0.429991  1
  H  H157  1  0.400286  0.190173  0.460665  1
  H  H158  1  0.395930  0.831734  0.497874  1
  H  H159  1  0.402150  0.547613  0.420455  1
  H  H160  1  0.565717  0.137079  0.500631  1
  H  H161  1  0.561024  0.842970  0.426106  1
  H  H162  1  0.566546  0.494283  0.462782  1
  H  H163  1  0.900400  0.335130  0.497138  1
  H  H164  1  0.908275  0.046794  0.425171  1
  H  H165  1  0.899631  0.687279  0.459810  1
  H  H166  1  0.234614  0.316876  0.437374  1
  H  H167  1  0.233125  0.955108  0.477004  1
  H  H168  1  0.229880  0.664257  0.398758  1
  H  H169  1  0.076453  0.170139  0.446248  1
  H  H170  1  0.062757  0.814042  0.482399  1
  H  H171  1  0.077584  0.532759  0.405157  1
  H  H172  1  0.078212  0.280204  0.410217  1
  H  H173  1  0.062717  0.918682  0.445447  1
  H  H174  1  0.066413  0.567119  0.481052  1
  H  H175  1  0.058803  0.118273  0.401008  1
  H  H176  1  0.061677  0.758879  0.434507  1
  H  H177  1  0.068874  0.408329  0.471014  1
  H  H178  1  0.247806  0.417300  0.399113  1
  H  H179  1  0.236217  0.060773  0.439144  1
  H  H180  1  0.230633  0.704902  0.475531  1
  H  H181  1  0.564035  0.193880  0.545149  1
  H  H182  1  0.559381  0.833013  0.586008  1
  H  H183  1  0.566186  0.547777  0.510061  1
  H  H184  1  0.892442  0.105189  0.597017  1
  H  H185  1  0.896367  0.812723  0.527307  1
  H  H186  1  0.892477  0.462150  0.560719  1
  H  H187  1  0.729292  0.321633  0.566679  1
  H  H188  1  0.727541  0.962116  0.607802  1
  H  H189  1  0.729852  0.674165  0.532602  1
  H  H190  1  0.724746  0.065511  0.568004  1
  H  H191  1  0.703808  0.697273  0.607545  1
  H  H192  1  0.731162  0.426876  0.531071  1
  H  H193  1  0.732481  0.263862  0.521425  1
  H  H194  1  0.726596  0.903347  0.560181  1
  H  H195  1  0.715751  0.554321  0.598682  1
  H  H196  1  0.897742  0.210878  0.560556  1
  H  H197  1  0.877690  0.863659  0.600318  1
  H  H198  1  0.892621  0.567408  0.525432  1
  H  H199  1  0.230103  0.049054  0.595718  1
  H  H200  1  0.230121  0.759192  0.523318  1
  H  H201  1  0.232148  0.406971  0.560455  1
  H  H202  1  0.564735  0.029015  0.538198  1
  H  H203  1  0.554797  0.669753  0.577650  1
  H  H204  1  0.555036  0.321939  0.606751  1
  H  H205  1  0.399205  0.245565  0.506118  1
  H  H206  1  0.395326  0.884891  0.544906  1
  H  H207  1  0.390974  0.531084  0.582848  1
  H  H208  1  0.392339  0.287979  0.579311  1
  H  H209  1  0.398097  0.992106  0.507202  1
  H  H210  1  0.394987  0.638016  0.544419  1
  H  H211  1  0.389996  0.117774  0.571496  1
  H  H212  1  0.391671  0.762766  0.610661  1
  H  H213  1  0.396715  0.480397  0.534137  1
  H  H214  1  0.570384  0.063796  0.612551  1
  H  H215  1  0.562695  0.776692  0.538944  1
  H  H216  1  0.544241  0.428357  0.575189  1
  H  H217  1  0.887655  0.269254  0.598984  1
  H  H218  1  0.897229  0.975184  0.534042  1
  H  H219  1  0.895526  0.616565  0.574063  1
  H  H220  1  0.233757  0.246479  0.548868  1
  H  H221  1  0.219558  0.887754  0.588991  1
  H  H222  1  0.229338  0.601155  0.512811  1
  H  H223  1  0.065193  0.104323  0.555380  1
  H  H224  1  0.062250  0.736870  0.592670  1
  H  H225  1  0.068610  0.460596  0.518233  1
  H  H226  1  0.066293  0.209486  0.518190  1
  H  H227  1  0.059231  0.849451  0.557550  1
  H  H228  1  0.065866  0.501665  0.594113  1
  H  H229  1  0.065989  0.046128  0.510183  1
  H  H230  1  0.059383  0.691654  0.547529  1
  H  H231  1  0.071629  0.343607  0.581414  1
  H  H232  1  0.232124  0.354332  0.512207  1
  H  H233  1  0.234018  0.992233  0.550126  1
  H  H234  1  0.225903  0.628068  0.588065  1
  H  H235  1  0.625809  0.159341  0.660332  1
  H  H236  1  0.414070  0.790095  0.707921  1
  H  H237  1  0.565472  0.477819  0.623938  1
  H  H238  1  0.922232  0.030606  0.721443  1
  H  H239  1  0.877701  0.756692  0.612746  1
  H  H240  1  0.010403  0.409322  0.698856  1
  H  H241  1  0.713455  0.279557  0.707536  1
  H  H242  1  0.804478  0.863937  0.718132  1
  H  H243  1  0.714209  0.603225  0.647947  1
  H  H244  1  0.677420  0.972932  0.687524  1
  H  H245  1  0.779105  0.681898  0.696242  1
  H  H246  1  0.720933  0.324690  0.628540  1
  H  H247  1  0.688834  0.166282  0.628239  1
  H  H248  1  0.674671  0.827327  0.674968  1
  H  H249  1  0.862514  0.345495  0.714208  1
  H  H250  1  0.974785  0.131331  0.666832  1
  H  H251  1  0.936399  0.863969  0.726342  1
  H  H252  1  0.860180  0.475730  0.641166  1
  H  H253  1  0.222748  0.967919  0.719261  1
  H  H254  1  0.213578  0.695866  0.617404  1
  H  H255  1  0.330166  0.347814  0.686704  1
  H  H256  1  0.543375  0.960484  0.645118  1
  H  H257  1  0.713283  0.622885  0.695714  1
  H  H258  1  0.606638  0.199269  0.731225  1
  H  H259  1  0.393219  0.179057  0.613926  1
  H  H260  1  0.374633  0.822948  0.658397  1
  H  H261  1  0.455194  0.452258  0.698590  1
  H  H262  1  0.552116  0.126858  0.730154  1
  H  H263  1  0.384797  0.918174  0.616670  1
  H  H264  1  0.372667  0.564332  0.659883  1
  H  H265  1  0.472419  0.069049  0.691138  1
  H  H266  1  0.413772  0.731176  0.698061  1
  H  H267  1  0.451349  0.421705  0.648832  1
  H  H268  1  0.565346  1.000836  0.712221  1
  H  H269  1  0.560435  0.698513  0.654404  1
  H  H270  1  0.596587  0.445050  0.694391  1
  H  H271  1  0.970285  0.174997  0.726197  1
  H  H272  1  0.872346  0.888996  0.650425  1
  H  H273  1  0.936225  0.470465  0.683838  1
  H  H274  1  0.221965  0.198802  0.662426  1
  H  H275  1  0.258907  0.883832  0.711833  1
  H  H276  1  0.212791  0.524106  0.632640  1
  H  H277  1  0.101273  0.023142  0.658402  1
  H  H278  1  0.148844  0.671826  0.702753  1
  H  H279  1  0.030799  0.362064  0.620314  1
  H  H280  1  0.076010  0.106106  0.623047  1
  H  H281  1  0.067623  0.787895  0.686652  1
  H  H282  1  0.253374  0.290510  0.722052  1
  H  H283  1  0.983441  0.963668  0.618815  1
  H  H284  1  0.000418  0.597955  0.664409  1
  H  H285  1  0.222138  0.201580  0.727412  1
  H  H286  1  0.220541  0.280104  0.621814  1
  H  H287  1  0.215574  0.963809  0.637451  1
  H  H288  1  0.169019  0.607706  0.696011  1
