# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84419875
_cell_length_b   21.65643081
_cell_length_c   45.89862704
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   76.33018596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH3
_chemical_formula_sum   'Al126 H378'
_cell_volume   9507.96175423
_cell_formula_units_Z   126
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  0.682441  0.109384  0.321087  1
  Al  Al2  1  0.624836  0.402048  0.327999  1
  Al  Al3  1  0.353315  0.734670  0.354078  1
  Al  Al4  1  0.699914  0.988478  0.327335  1
  Al  Al5  1  0.753622  0.217122  0.314427  1
  Al  Al6  1  0.521838  0.520063  0.346393  1
  Al  Al7  1  0.117709  0.195307  0.319702  1
  Al  Al8  1  0.795168  0.484009  0.337641  1
  Al  Al9  1  0.646818  0.872600  0.342202  1
  Al  Al10  1  0.097603  0.076039  0.331548  1
  Al  Al11  1  0.030349  0.326045  0.320328  1
  Al  Al12  1  0.818332  0.633089  0.353633  1
  Al  Al13  1  0.413775  0.013923  0.316294  1
  Al  Al14  1  0.295676  0.265508  0.308600  1
  Al  Al15  1  0.087807  0.604238  0.340388  1
  Al  Al16  1  0.398670  0.138484  0.311380  1
  Al  Al17  1  0.244840  0.383816  0.336825  1
  Al  Al18  1  0.068731  0.753464  0.355432  1
  Al  Al19  1  0.306838  0.086324  0.364908  1
  Al  Al20  1  0.050860  0.358682  0.374336  1
  Al  Al21  1  0.905388  0.705729  0.392318  1
  Al  Al22  1  0.334941  0.889658  0.344972  1
  Al  Al23  1  0.155041  0.208350  0.374175  1
  Al  Al24  1  0.981738  0.521155  0.374933  1
  Al  Al25  1  0.503128  0.154854  0.366761  1
  Al  Al26  1  0.356208  0.461744  0.375746  1
  Al  Al27  1  0.183734  0.812032  0.401223  1
  Al  Al28  1  0.533351  0.983986  0.369626  1
  Al  Al29  1  0.450449  0.278057  0.352044  1
  Al  Al30  1  0.228385  0.648708  0.382243  1
  Al  Al31  1  0.959430  0.952629  0.348905  1
  Al  Al32  1  0.813058  0.243121  0.368905  1
  Al  Al33  1  0.633896  0.586995  0.383436  1
  Al  Al34  1  0.863270  0.100817  0.363397  1
  Al  Al35  1  0.683855  0.423000  0.380778  1
  Al  Al36  1  0.536433  0.758867  0.394461  1
  Al  Al37  1  0.735007  0.028356  0.417902  1
  Al  Al38  1  0.586523  0.347179  0.441195  1
  Al  Al39  1  0.417791  0.681125  0.456618  1
  Al  Al40  1  0.827124  0.865876  0.406240  1
  Al  Al41  1  0.667468  0.189386  0.435214  1
  Al  Al42  1  0.489170  0.516430  0.445056  1
  Al  Al43  1  0.018908  0.130208  0.428362  1
  Al  Al44  1  0.862050  0.458980  0.444128  1
  Al  Al45  1  0.696475  0.788295  0.466635  1
  Al  Al46  1  0.107662  0.975900  0.417033  1
  Al  Al47  1  0.934725  0.297253  0.438894  1
  Al  Al48  1  0.772898  0.627533  0.451872  1
  Al  Al49  1  0.462695  0.913660  0.416064  1
  Al  Al50  1  0.300995  0.236627  0.436797  1
  Al  Al51  1  0.142217  0.566982  0.448747  1
  Al  Al52  1  0.376935  0.082390  0.434507  1
  Al  Al53  1  0.213023  0.408421  0.439497  1
  Al  Al54  1  0.052332  0.735776  0.462088  1
  Al  Al55  1  0.253601  0.003996  0.486906  1
  Al  Al56  1  0.090521  0.334714  0.501720  1
  Al  Al57  1  0.928672  0.661333  0.520384  1
  Al  Al58  1  0.333994  0.843141  0.472120  1
  Al  Al59  1  0.170615  0.169091  0.496823  1
  Al  Al60  1  1.010914  0.499100  0.508398  1
  Al  Al61  1  0.539124  0.113140  0.493858  1
  Al  Al62  1  0.365848  0.444897  0.506338  1
  Al  Al63  1  0.206649  0.768846  0.529925  1
  Al  Al64  1  0.618411  0.950314  0.480424  1
  Al  Al65  1  0.452498  0.278997  0.499830  1
  Al  Al66  1  0.286971  0.608402  0.515722  1
  Al  Al67  1  0.976703  0.897311  0.475573  1
  Al  Al68  1  0.813257  0.223963  0.499194  1
  Al  Al69  1  0.644719  0.554783  0.511346  1
  Al  Al70  1  0.896052  0.058878  0.489408  1
  Al  Al71  1  0.727771  0.389346  0.503873  1
  Al  Al72  1  0.565892  0.715375  0.523882  1
  Al  Al73  1  0.762404  0.986328  0.548980  1
  Al  Al74  1  0.598003  0.319490  0.567695  1
  Al  Al75  1  0.448128  0.642257  0.587653  1
  Al  Al76  1  0.851487  0.821345  0.533084  1
  Al  Al77  1  0.692638  0.150252  0.558414  1
  Al  Al78  1  0.496688  0.484380  0.567789  1
  Al  Al79  1  0.040282  0.099892  0.555268  1
  Al  Al80  1  0.878478  0.430008  0.566249  1
  Al  Al81  1  0.708458  0.754159  0.593003  1
  Al  Al82  1  0.133029  0.930000  0.544355  1
  Al  Al83  1  0.967957  0.263242  0.562663  1
  Al  Al84  1  0.799022  0.586863  0.575885  1
  Al  Al85  1  0.487971  0.877081  0.539960  1
  Al  Al86  1  0.326906  0.209100  0.559573  1
  Al  Al87  1  0.160618  0.532929  0.582702  1
  Al  Al88  1  0.411739  0.038782  0.552702  1
  Al  Al89  1  0.239935  0.371649  0.564138  1
  Al  Al90  1  0.096838  0.686846  0.587947  1
  Al  Al91  1  0.273770  0.968460  0.613824  1
  Al  Al92  1  0.188389  0.306980  0.631249  1
  Al  Al93  1  0.874823  0.569765  0.634566  1
  Al  Al94  1  0.356924  0.801423  0.598692  1
  Al  Al95  1  0.210672  0.133688  0.624757  1
  Al  Al96  1  1.012174  0.440785  0.629988  1
  Al  Al97  1  0.556072  0.083690  0.620951  1
  Al  Al98  1  0.399139  0.405225  0.644327  1
  Al  Al99  1  0.173388  0.685848  0.656007  1
  Al  Al100  1  0.651183  0.911456  0.610501  1
  Al  Al101  1  0.463516  0.255555  0.623836  1
  Al  Al102  1  0.288772  0.560370  0.644120  1
  Al  Al103  1  0.989926  0.857883  0.607047  1
  Al  Al104  1  0.845028  0.205491  0.630136  1
  Al  Al105  1  0.658136  0.504251  0.635717  1
  Al  Al106  1  0.931381  0.023035  0.620284  1
  Al  Al107  1  0.781092  0.351388  0.637588  1
  Al  Al108  1  0.551222  0.675472  0.646480  1
  Al  Al109  1  0.830835  0.936769  0.648319  1
  Al  Al110  1  0.597074  0.300491  0.666151  1
  Al  Al111  1  0.495911  0.586774  0.679017  1
  Al  Al112  1  0.870095  0.769434  0.655228  1
  Al  Al113  1  0.636936  0.168964  0.655119  1
  Al  Al114  1  0.653353  0.473936  0.689300  1
  Al  Al115  1  0.111261  0.051255  0.658063  1
  Al  Al116  1  0.877352  0.389907  0.688809  1
  Al  Al117  1  0.792560  0.663332  0.674277  1
  Al  Al118  1  0.106285  0.921665  0.646345  1
  Al  Al119  1  0.951854  0.268861  0.670447  1
  Al  Al120  1  0.822251  0.547685  0.695311  1
  Al  Al121  1  0.546036  0.799421  0.646448  1
  Al  Al122  1  0.364378  0.187398  0.665532  1
  Al  Al123  1  0.057956  0.465830  0.683164  1
  Al  Al124  1  0.383624  0.036845  0.651933  1
  Al  Al125  1  0.146777  0.332813  0.685185  1
  Al  Al126  1  0.053955  0.588488  0.674307  1
  H  H127  1  0.915415  0.052041  0.306580  1
  H  H128  1  0.803008  0.315573  0.313105  1
  H  H129  1  0.092277  0.645696  0.293547  1
  H  H130  1  0.211149  0.008987  0.296131  1
  H  H131  1  0.101321  0.265449  0.280592  1
  H  H132  1  0.928310  0.552236  0.325251  1
  H  H133  1  0.274998  -0.007892  0.349585  1
  H  H134  1  0.708953  0.292271  0.278261  1
  H  H135  1  0.433953  0.678087  0.310801  1
  H  H136  1  0.146984  0.965681  0.321289  1
  H  H137  1  0.628221  0.269687  0.275343  1
  H  H138  1  0.392405  0.564990  0.306383  1
  H  H139  1  0.678653  0.041855  0.284989  1
  H  H140  1  0.648066  0.300517  0.337508  1
  H  H141  1  0.020644  0.619098  0.291948  1
  H  H142  1  0.896205  0.982742  0.303036  1
  H  H143  1  0.939563  0.247912  0.292961  1
  H  H144  1  0.657682  0.586242  0.331401  1
  H  H145  1  0.236588  0.080071  0.289829  1
  H  H146  1  0.544422  0.445008  0.282810  1
  H  H147  1  0.302352  0.801493  0.315345  1
  H  H148  1  0.517688  0.069449  0.277034  1
  H  H149  1  0.427554  0.337215  0.307925  1
  H  H150  1  0.757086  0.650048  0.305442  1
  H  H151  1  0.667955  0.062255  0.366997  1
  H  H152  1  0.079016  0.410071  0.298962  1
  H  H153  1  0.851358  0.806948  0.330593  1
  H  H154  1  0.521152  0.068323  0.341245  1
  H  H155  1  0.808497  0.407440  0.301880  1
  H  H156  1  0.743869  0.695945  0.313022  1
  H  H157  1  0.060486  0.127845  0.289239  1
  H  H158  1  0.537918  0.397825  0.282952  1
  H  H159  1  0.211583  0.770205  0.315556  1
  H  H160  1  0.387199  0.070123  0.273128  1
  H  H161  1  0.184522  0.362237  0.289183  1
  H  H162  1  0.476143  0.716692  0.310041  1
  H  H163  1  0.585590  0.950519  0.289711  1
  H  H164  1  0.526402  0.217818  0.309943  1
  H  H165  1  0.870752  0.510825  0.292551  1
  H  H166  1  0.794095  0.143156  0.280375  1
  H  H167  1  0.621823  0.493203  0.302719  1
  H  H168  1  0.021944  0.873958  0.316895  1
  H  H169  1  0.379333  0.200639  0.271489  1
  H  H170  1  0.283998  0.568457  0.306339  1
  H  H171  1  0.123561  0.898796  0.316986  1
  H  H172  1  0.247203  0.191246  0.275644  1
  H  H173  1  0.138690  0.518453  0.314253  1
  H  H174  1  0.853776  0.885987  0.321336  1
  H  H175  1  0.318898  0.204072  0.344908  1
  H  H176  1  0.763508  0.522932  0.288834  1
  H  H177  1  0.471796  0.877315  0.309982  1
  H  H178  1  0.671526  0.156797  0.276979  1
  H  H179  1  0.390257  0.452935  0.325876  1
  H  H180  1  0.698459  0.904875  0.297582  1
  H  H181  1  0.357199  0.011303  0.400856  1
  H  H182  1  0.236093  0.325855  0.408126  1
  H  H183  1  0.585250  0.683112  0.357658  1
  H  H184  1  0.767655  0.923177  0.366455  1
  H  H185  1  0.597076  0.235128  0.388517  1
  H  H186  1  0.414531  0.579880  0.403210  1
  H  H187  1  0.914785  0.952504  0.398972  1
  H  H188  1  0.214023  0.292478  0.353216  1
  H  H189  1  0.032432  0.611684  0.384300  1
  H  H190  1  0.653809  0.947880  0.408149  1
  H  H191  1  0.984649  0.270651  0.353492  1
  H  H192  1  0.836545  0.608907  0.400945  1
  H  H193  1  0.278386  0.950293  0.385614  1
  H  H194  1  0.111585  0.281108  0.407923  1
  H  H195  1  0.434618  0.626390  0.355153  1
  H  H196  1  0.496080  0.888359  0.373384  1
  H  H197  1  0.355114  0.241849  0.390415  1
  H  H198  1  0.183902  0.549719  0.397791  1
  H  H199  1  0.692158  0.123526  0.397946  1
  H  H200  1  0.021596  0.439270  0.341132  1
  H  H201  1  0.839223  0.800474  0.364635  1
  H  H202  1  0.055449  0.019811  0.371029  1
  H  H203  1  0.858599  0.331074  0.392097  1
  H  H204  1  0.216898  0.674576  0.331999  1
  H  H205  1  0.193726  0.062327  0.407467  1
  H  H206  1  0.512850  0.370898  0.364421  1
  H  H207  1  0.347263  0.719180  0.399869  1
  H  H208  1  0.933980  0.056322  0.407145  1
  H  H209  1  0.334411  0.358569  0.380937  1
  H  H210  1  0.093761  0.732757  0.400752  1
  H  H211  1  0.522095  0.068562  0.397324  1
  H  H212  1  0.845210  0.378212  0.347814  1
  H  H213  1  0.719969  0.738512  0.361673  1
  H  H214  1  0.791895  0.009631  0.372217  1
  H  H215  1  0.642060  0.325630  0.391566  1
  H  H216  1  0.940227  0.699290  0.331235  1
  H  H217  1  0.144949  0.909220  0.376606  1
  H  H218  1  0.971761  0.222516  0.404138  1
  H  H219  1  0.299135  0.559439  0.355946  1
  H  H220  1  0.333642  0.155845  0.400193  1
  H  H221  1  0.154829  0.438140  0.391097  1
  H  H222  1  0.514633  0.796315  0.345244  1
  H  H223  1  0.934311  0.167956  0.335929  1
  H  H224  1  0.785729  0.500533  0.384100  1
  H  H225  1  0.634662  0.841080  0.389990  1
  H  H226  1  0.684109  0.184062  0.354210  1
  H  H227  1  0.512117  0.511129  0.394882  1
  H  H228  1  0.372489  0.842299  0.389162  1
  H  H229  1  0.833950  0.167590  0.401218  1
  H  H230  1  0.172017  0.494317  0.342825  1
  H  H231  1  0.993375  0.854185  0.371378  1
  H  H232  1  0.072171  0.120416  0.378443  1
  H  H233  1  0.903955  0.437852  0.395110  1
  H  H234  1  0.195691  0.825753  0.352565  1
  H  H235  1  0.924653  0.990228  0.450368  1
  H  H236  1  0.764790  0.312691  0.470959  1
  H  H237  1  0.095214  0.661517  0.424706  1
  H  H238  1  0.264393  0.885239  0.427683  1
  H  H239  1  0.103674  0.209172  0.451294  1
  H  H240  1  0.944370  0.539602  0.463014  1
  H  H241  1  0.420468  0.927471  0.464188  1
  H  H242  1  0.745696  0.271691  0.418538  1
  H  H243  1  0.579425  0.602889  0.433911  1
  H  H244  1  0.165604  0.930936  0.462362  1
  H  H245  1  0.488967  0.273204  0.422472  1
  H  H246  1  0.323645  0.605174  0.433742  1
  H  H247  1  0.794505  0.936967  0.446015  1
  H  H248  1  0.631317  0.261535  0.469278  1
  H  H249  1  0.963968  0.620568  0.424930  1
  H  H250  1  0.023164  0.888745  0.425166  1
  H  H251  1  0.866136  0.208198  0.451370  1
  H  H252  1  0.691054  0.540252  0.462923  1
  H  H253  1  0.190187  0.094632  0.461925  1
  H  H254  1  0.512701  0.432016  0.413463  1
  H  H255  1  0.372115  0.775492  0.432727  1
  H  H256  1  0.550149  -0.006288  0.437000  1
  H  H257  1  0.384614  0.319055  0.453726  1
  H  H258  1  0.706916  0.672079  0.406271  1
  H  H259  1  0.699416  0.036981  0.469983  1
  H  H260  1  0.018609  0.381377  0.423262  1
  H  H261  1  0.855958  0.714817  0.442366  1
  H  H262  1  0.444997  0.037212  0.475971  1
  H  H263  1  0.766426  0.383498  0.425595  1
  H  H264  1  0.607057  0.715329  0.441317  1
  H  H265  1  0.069346  0.040900  0.455696  1
  H  H266  1  0.401772  0.382763  0.411397  1
  H  H267  1  0.228922  0.717229  0.429503  1
  H  H268  1  0.302726  0.990563  0.439328  1
  H  H269  1  0.137413  0.320384  0.454067  1
  H  H270  1  0.481890  0.665179  0.407800  1
  H  H271  1  0.657935  0.879257  0.442557  1
  H  H272  1  0.489617  0.203983  0.466300  1
  H  H273  1  0.819589  0.547991  0.417448  1
  H  H274  1  0.829469  0.098180  0.444102  1
  H  H275  1  0.663595  0.430267  0.458463  1
  H  H276  1  0.984218  0.782820  0.418149  1
  H  H277  1  0.479888  0.162197  0.418364  1
  H  H278  1  0.297254  0.493517  0.424318  1
  H  H279  1  0.138990  0.821384  0.452248  1
  H  H280  1  0.201533  0.164713  0.420013  1
  H  H281  1  0.043814  0.495757  0.425471  1
  H  H282  1  0.885298  0.823716  0.452156  1
  H  H283  1  0.351311  0.155502  0.467020  1
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  H  H503  1  0.271267  0.301984  0.726796  1
  H  H504  1  0.960225  0.666785  0.643253  1
