# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70645545
_cell_length_b   20.60548769
_cell_length_c   45.96208248
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.12228459
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlH3
_chemical_formula_sum   'Al72 H216'
_cell_volume   5350.20626542
_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  0.628246  0.241503  0.333568  1
  Al  Al2  1  0.063307  0.116764  0.372813  1
  Al  Al3  1  0.363327  0.677554  0.330091  1
  Al  Al4  1  0.621693  0.432569  0.340086  1
  Al  Al5  1  0.080760  0.016840  0.334778  1
  Al  Al6  1  0.329707  0.559408  0.306455  1
  Al  Al7  1  0.599680  0.161931  0.378245  1
  Al  Al8  1  0.866432  0.807069  0.341181  1
  Al  Al9  1  0.079420  0.450091  0.322950  1
  Al  Al10  1  0.555857  0.108732  0.323432  1
  Al  Al11  1  0.866254  0.675144  0.318743  1
  Al  Al12  1  0.316148  0.525433  0.361445  1
  Al  Al13  1  0.083560  0.134932  0.316299  1
  Al  Al14  1  0.509354  0.970295  0.350260  1
  Al  Al15  1  0.802432  0.544012  0.315960  1
  Al  Al16  1  0.144986  0.254580  0.336690  1
  Al  Al17  1  0.353938  0.803502  0.330519  1
  Al  Al18  1  0.853031  0.631594  0.370934  1
  Al  Al19  1  0.749624  0.477253  0.400962  1
  Al  Al20  1  0.153203  0.306014  0.476165  1
  Al  Al21  1  0.456721  0.895026  0.441721  1
  Al  Al22  1  0.802723  0.597150  0.461398  1
  Al  Al23  1  0.091044  0.193742  0.419574  1
  Al  Al24  1  0.414540  0.767259  0.382384  1
  Al  Al25  1  0.725230  0.442272  0.489679  1
  Al  Al26  1  1.003058  0.029281  0.454967  1
  Al  Al27  1  0.324423  0.622335  0.420544  1
  Al  Al28  1  0.656235  0.323989  0.434829  1
  Al  Al29  1  0.956650  0.907278  0.389903  1
  Al  Al30  1  0.381039  0.738515  0.473781  1
  Al  Al31  1  0.154677  0.330040  0.384412  1
  Al  Al32  1  0.590280  0.167442  0.465693  1
  Al  Al33  1  0.901158  0.760295  0.430225  1
  Al  Al34  1  0.239001  0.461041  0.447374  1
  Al  Al35  1  0.547967  0.042068  0.402075  1
  Al  Al36  1  0.943040  0.875845  0.483775  1
  Al  Al37  1  0.865251  0.719086  0.515231  1
  Al  Al38  1  0.265807  0.540653  0.595611  1
  Al  Al39  1  0.563191  0.130641  0.550947  1
  Al  Al40  1  0.918139  0.836234  0.571150  1
  Al  Al41  1  0.208912  0.424046  0.533586  1
  Al  Al42  1  0.506935  0.011458  0.496400  1
  Al  Al43  1  0.946825  0.686659  0.618273  1
  Al  Al44  1  0.128760  0.264878  0.563257  1
  Al  Al45  1  0.427303  0.856897  0.529645  1
  Al  Al46  1  0.783379  0.556348  0.544720  1
  Al  Al47  1  0.075942  0.149647  0.508937  1
  Al  Al48  1  0.473400  0.975350  0.589576  1
  Al  Al49  1  0.295754  0.580473  0.504600  1
  Al  Al50  1  0.694773  0.405505  0.577070  1
  Al  Al51  1  1.003881  0.993375  0.538341  1
  Al  Al52  1  0.356766  0.697817  0.557452  1
  Al  Al53  1  0.644990  0.287040  0.520097  1
  Al  Al54  1  0.051961  0.122135  0.601629  1
  Al  Al55  1  0.990562  0.890569  0.623333  1
  Al  Al56  1  0.453037  0.769357  0.663108  1
  Al  Al57  1  0.718259  0.360630  0.663066  1
  Al  Al58  1  0.011531  0.009141  0.649356  1
  Al  Al59  1  0.283050  0.648457  0.651488  1
  Al  Al60  1  0.646957  0.256150  0.610039  1
  Al  Al61  1  0.012502  0.903627  0.679326  1
  Al  Al62  1  0.333108  0.523830  0.659496  1
  Al  Al63  1  0.544492  0.047000  0.640728  1
  Al  Al64  1  0.939618  0.775743  0.658390  1
  Al  Al65  1  0.189073  0.367921  0.619567  1
  Al  Al66  1  0.683139  0.231138  0.664147  1
  Al  Al67  1  0.461233  0.855369  0.620248  1
  Al  Al68  1  0.801134  0.609247  0.662494  1
  Al  Al69  1  0.150452  0.213826  0.649217  1
  Al  Al70  1  0.510643  0.927324  0.671249  1
  Al  Al71  1  0.767689  0.485214  0.644229  1
  Al  Al72  1  0.221147  0.338089  0.672796  1
  H  H73  1  0.035823  0.223995  0.290807  1
  H  H74  1  0.371481  0.065196  0.362039  1
  H  H75  1  0.614695  0.634068  0.281155  1
  H  H76  1  0.932105  0.053884  0.288649  1
  H  H77  1  0.186889  0.886552  0.349527  1
  H  H78  1  0.421475  0.448834  0.297596  1
  H  H79  1  0.263070  0.060570  0.290254  1
  H  H80  1  0.378973  0.652240  0.281010  1
  H  H81  1  0.929641  0.499584  0.358736  1
  H  H82  1  0.409546  0.425800  0.379732  1
  H  H83  1  0.717857  0.011319  0.311292  1
  H  H84  1  0.037562  0.614130  0.284820  1
  H  H85  1  0.793951  0.107636  0.283541  1
  H  H86  1  0.215127  0.991030  0.378299  1
  H  H87  1  0.578283  0.602940  0.338293  1
  H  H88  1  0.410085  0.006582  0.305717  1
  H  H89  1  0.615671  0.553535  0.275046  1
  H  H90  1  0.951264  0.412542  0.367700  1
  H  H91  1  0.955591  0.225973  0.377991  1
  H  H92  1  0.090750  0.728751  0.352422  1
  H  H93  1  0.591944  0.334535  0.305917  1
  H  H94  1  0.434322  0.187741  0.292686  1
  H  H95  1  0.842463  0.002761  0.375673  1
  H  H96  1  0.095022  0.597641  0.339631  1
  H  H97  1  0.779404  0.183637  0.292128  1
  H  H98  1  0.067384  0.812322  0.300774  1
  H  H99  1  0.457582  0.624515  0.375376  1
  H  H100  1  0.337009  0.175744  0.346645  1
  H  H101  1  0.632392  0.752185  0.303518  1
  H  H102  1  0.044066  0.358127  0.293816  1
  H  H103  1  0.722945  0.066148  0.359908  1
  H  H104  1  0.044886  0.791067  0.384213  1
  H  H105  1  0.430251  0.291633  0.299998  1
  H  H106  1  0.857199  0.175043  0.343790  1
  H  H107  1  0.172136  0.737136  0.295484  1
  H  H108  1  0.687170  0.530313  0.363170  1
  H  H109  1  0.350129  0.124927  0.280199  1
  H  H110  1  0.853564  0.919612  0.341820  1
  H  H111  1  0.021077  0.504978  0.278393  1
  H  H112  1  0.999800  0.304109  0.294877  1
  H  H113  1  0.982583  0.947603  0.293587  1
  H  H114  1  0.673554  0.716970  0.357265  1
  H  H115  1  0.258872  0.365951  0.336182  1
  H  H116  1  0.513703  0.892253  0.308945  1
  H  H117  1  0.093038  0.699094  0.401702  1
  H  H118  1  0.888135  0.325476  0.346556  1
  H  H119  1  0.151639  0.937585  0.299088  1
  H  H120  1  0.216459  0.474142  0.276310  1
  H  H121  1  0.320889  0.234088  0.382063  1
  H  H122  1  0.600721  0.867744  0.360254  1
  H  H123  1  0.765611  0.444283  0.293108  1
  H  H124  1  0.472235  0.326704  0.352779  1
  H  H125  1  0.652617  0.848381  0.303457  1
  H  H126  1  0.242813  0.664931  0.377417  1
  H  H127  1  0.129886  0.450056  0.399981  1
  H  H128  1  0.504340  0.269318  0.473731  1
  H  H129  1  0.827183  0.864282  0.436174  1
  H  H130  1  0.838272  0.263438  0.403805  1
  H  H131  1  0.294963  0.089193  0.481315  1
  H  H132  1  0.609925  0.679842  0.446412  1
  H  H133  1  0.260405  0.295028  0.428884  1
  H  H134  1  0.558596  0.874909  0.395806  1
  H  H135  1  0.989502  0.702094  0.469056  1
  H  H136  1  0.586210  0.658761  0.488551  1
  H  H137  1  0.870578  0.246990  0.449214  1
  H  H138  1  0.197144  0.838166  0.409303  1
  H  H139  1  0.791147  0.370288  0.393212  1
  H  H140  1  0.229285  0.203536  0.467011  1
  H  H141  1  0.530757  0.790770  0.431574  1
  H  H142  1  0.499372  0.218422  0.423320  1
  H  H143  1  0.785143  0.805995  0.389932  1
  H  H144  1  0.193200  0.636132  0.464588  1
  H  H145  1  0.079916  0.407258  0.486515  1
  H  H146  1  0.379949  0.999011  0.447056  1
  H  H147  1  0.679152  0.582407  0.413570  1
  H  H148  1  0.444617  0.400664  0.417029  1
  H  H149  1  0.866614  0.227769  0.492808  1
  H  H150  1  0.173086  0.817551  0.457587  1
  H  H151  1  0.845577  0.426668  0.442272  1
  H  H152  1  0.143050  0.013054  0.411183  1
  H  H153  1  0.551632  0.842060  0.481986  1
  H  H154  1  0.444789  0.383754  0.461927  1
  H  H155  1  0.752368  0.968106  0.422271  1
  H  H156  1  0.057523  0.559916  0.393267  1
  H  H157  1  0.799456  0.340518  0.480075  1
  H  H158  1  0.090936  0.927186  0.440996  1
  H  H159  1  0.413654  0.521615  0.409215  1
  H  H160  1  0.056844  0.357684  0.433774  1
  H  H161  1  0.371075  0.935455  0.396844  1
  H  H162  1  0.769613  0.773977  0.475343  1
  H  H163  1  0.544252  0.311420  0.387622  1
  H  H164  1  0.952845  0.136376  0.462148  1
  H  H165  1  0.278423  0.730092  0.427271  1
  H  H166  1  0.025527  0.539016  0.432199  1
  H  H167  1  0.326070  0.120295  0.409484  1
  H  H168  1  0.726378  0.952276  0.469302  1
  H  H169  1  0.413005  0.563959  0.458371  1
  H  H170  1  0.714511  0.142739  0.422277  1
  H  H171  1  0.124657  0.975897  0.492759  1
  H  H172  1  0.020134  0.520596  0.475350  1
  H  H173  1  0.277831  0.113741  0.443411  1
  H  H174  1  0.641347  0.695157  0.402189  1
  H  H175  1  0.370033  0.477667  0.493933  1
  H  H176  1  0.634882  0.060514  0.453636  1
  H  H177  1  0.936459  0.648089  0.420956  1
  H  H178  1  0.635909  0.493512  0.448678  1
  H  H179  1  0.913126  0.084970  0.415737  1
  H  H180  1  0.332172  0.910024  0.487835  1
  H  H181  1  0.220494  0.683067  0.512787  1
  H  H182  1  0.633778  0.508778  0.586709  1
  H  H183  1  0.931638  0.099016  0.551265  1
  H  H184  1  1.005553  0.501031  0.517541  1
  H  H185  1  0.418039  0.323010  0.588716  1
  H  H186  1  0.702917  0.918338  0.555605  1
  H  H187  1  0.381987  0.526636  0.546021  1
  H  H188  1  0.687566  0.112840  0.505367  1
  H  H189  1  0.086324  0.943588  0.580527  1
  H  H190  1  0.727339  0.908259  0.589955  1
  H  H191  1  0.994808  0.483859  0.564612  1
  H  H192  1  0.287133  0.071402  0.523838  1
  H  H193  1  0.940654  0.615386  0.506975  1
  H  H194  1  0.330242  0.436823  0.580486  1
  H  H195  1  0.625835  0.024908  0.544850  1
  H  H196  1  0.603141  0.455760  0.536603  1
  H  H197  1  0.889095  0.048845  0.500314  1
  H  H198  1  0.306283  0.871844  0.575830  1
  H  H199  1  0.270887  0.650433  0.600889  1
  H  H200  1  0.501892  0.234681  0.561412  1
  H  H201  1  0.784544  0.822387  0.525189  1
  H  H202  1  0.582019  0.638915  0.531829  1
  H  H203  1  0.982812  0.457204  0.607093  1
  H  H204  1  0.266260  0.054992  0.570152  1
  H  H205  1  0.964445  0.659941  0.554226  1
  H  H206  1  0.252530  0.252166  0.517305  1
  H  H207  1  0.639446  0.086423  0.594662  1
  H  H208  1  0.548789  0.612389  0.572165  1
  H  H209  1  0.850639  0.208067  0.535688  1
  H  H210  1  0.154496  0.797818  0.500589  1
  H  H211  1  0.969156  0.602325  0.584713  1
  H  H212  1  0.196568  0.161010  0.556141  1
  H  H213  1  0.513770  0.755753  0.519750  1
  H  H214  1  0.180191  0.592096  0.551704  1
  H  H215  1  0.464199  0.184560  0.511525  1
  H  H216  1  0.847367  0.030955  0.576618  1
  H  H217  1  0.641955  0.542770  0.499969  1
  H  H218  1  0.051716  0.367057  0.573205  1
  H  H219  1  0.366608  0.961938  0.539375  1
  H  H220  1  0.143087  0.777298  0.543637  1
  H  H221  1  0.430161  0.364634  0.505024  1
  H  H222  1  0.832779  0.189354  0.582087  1
  H  H223  1  0.509554  0.801417  0.572332  1
  H  H224  1  0.817478  0.390588  0.530676  1
  H  H225  1  0.265038  0.217495  0.602421  1
  H  H226  1  0.070480  0.741913  0.578294  1
  H  H227  1  0.420340  0.345148  0.548214  1
  H  H228  1  0.718700  0.933764  0.512344  1
  H  H229  1  0.641837  0.682452  0.589551  1
  H  H230  1  0.779573  0.302606  0.567037  1
  H  H231  1  0.068959  0.890064  0.530943  1
  H  H232  1  0.736178  0.735192  0.561600  1
  H  H233  1  0.038329  0.320628  0.523117  1
  H  H234  1  0.456558  0.151382  0.597843  1
  H  H235  1  0.310500  0.955057  0.633113  1
  H  H236  1  0.738475  0.779864  0.701480  1
  H  H237  1  0.944279  0.295115  0.643034  1
  H  H238  1  0.345783  0.738465  0.617964  1
  H  H239  1  0.430149  0.525987  0.706260  1
  H  H240  1  0.913508  0.155212  0.682288  1
  H  H241  1  0.647562  0.694778  0.645025  1
  H  H242  1  0.804350  0.359694  0.616031  1
  H  H243  1  0.368647  0.174607  0.690161  1
  H  H244  1  0.921444  0.090216  0.682285  1
  H  H245  1  0.152874  0.716056  0.689245  1
  H  H246  1  0.428309  0.295040  0.641692  1
  H  H247  1  0.103740  0.793417  0.610668  1
  H  H248  1  0.403129  0.689003  0.695883  1
  H  H249  1  0.934005  0.274083  0.701366  1
  H  H250  1  0.698290  0.700698  0.689240  1
  H  H251  1  0.035599  0.264210  0.608790  1
  H  H252  1  0.527379  0.150006  0.693143  1
  H  H253  1  0.297606  0.939001  0.713426  1
  H  H254  1  0.763121  0.452184  0.692932  1
  H  H255  1  0.824637  0.027421  0.609590  1
  H  H256  1  0.713527  0.852864  0.657475  1
  H  H257  1  0.979409  0.627465  0.702553  1
  H  H258  1  0.516426  0.291253  0.698651  1
  H  H259  1  0.241282  0.846853  0.658899  1
  H  H260  1  0.406390  0.467190  0.622648  1
  H  H261  1  0.940960  0.350189  0.703437  1
  H  H262  1  0.464164  0.831979  0.702261  1
  H  H263  1  0.068996  0.429716  0.659198  1
  H  H264  1  0.235447  0.039106  0.609777  1
  H  H265  1  0.966418  0.810383  0.704915  1
  H  H266  1  0.484578  0.434915  0.676356  1
  H  H267  1  0.692821  0.953778  0.628888  1
  H  H268  1  0.287246  0.880407  0.713030  1
  H  H269  1  0.568891  0.402592  0.622781  1
  H  H270  1  0.139049  0.243997  0.697176  1
  H  H271  1  0.758419  0.788403  0.612637  1
  H  H272  1  0.113288  0.586847  0.690761  1
  H  H273  1  0.474316  0.156837  0.637379  1
  H  H274  1  0.338019  0.027724  0.681708  1
  H  H275  1  0.524306  0.590884  0.626500  1
  H  H276  1  0.201956  0.461103  0.713532  1
  H  H277  1  0.723494  0.030586  0.682928  1
  H  H278  1  0.793093  0.576457  0.614005  1
  H  H279  1  0.150191  0.410766  0.713245  1
  H  H280  1  0.125343  0.001110  0.698000  1
  H  H281  1  0.536525  0.575128  0.699257  1
  H  H282  1  0.809649  0.145209  0.637539  1
  H  H283  1  0.730936  0.903195  0.713201  1
  H  H284  1  0.868769  0.516217  0.689619  1
  H  H285  1  0.217823  0.108362  0.647726  1
  H  H286  1  0.763873  0.960300  0.709065  1
  H  H287  1  0.060874  0.561280  0.634679  1
  H  H288  1  0.497111  0.349166  0.706748  1
