# generated using pymatgen
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01170661
_cell_length_b   20.44595661
_cell_length_c   45.72954992
_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   'Al90 H270'
_cell_volume   6555.83624583
_cell_formula_units_Z   90
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  0.421039  0.930376  0.342946  1
  Al  Al2  1  0.608065  0.726828  0.328043  1
  Al  Al3  1  0.605137  0.415148  0.319507  1
  Al  Al4  1  0.016364  0.956991  0.338112  1
  Al  Al5  1  0.983732  0.726047  0.321151  1
  Al  Al6  1  -0.006182  0.399828  0.312279  1
  Al  Al7  1  0.074714  0.782779  0.376189  1
  Al  Al8  1  0.130062  0.508019  0.336730  1
  Al  Al9  1  0.165985  0.282828  0.316404  1
  Al  Al10  1  0.548516  0.819661  0.367079  1
  Al  Al11  1  0.673540  0.557242  0.330363  1
  Al  Al12  1  0.789694  0.293069  0.317427  1
  Al  Al13  1  0.812457  0.843550  0.327223  1
  Al  Al14  1  0.787403  0.381369  0.365688  1
  Al  Al15  1  0.872878  0.128490  0.339668  1
  Al  Al16  1  0.195105  0.833769  0.329042  1
  Al  Al17  1  0.292482  0.384669  0.348832  1
  Al  Al18  1  0.241366  0.165890  0.334808  1
  Al  Al19  1  0.483613  0.787431  0.424714  1
  Al  Al20  1  0.484130  0.508649  0.397061  1
  Al  Al21  1  0.596261  0.214673  0.349377  1
  Al  Al22  1  0.970211  0.781656  0.430767  1
  Al  Al23  1  0.970179  0.517882  0.393955  1
  Al  Al24  1  0.977711  0.238982  0.367402  1
  Al  Al25  1  0.140274  0.629837  0.448289  1
  Al  Al26  1  0.147582  0.366536  0.424406  1
  Al  Al27  1  0.133634  0.096911  0.380954  1
  Al  Al28  1  0.643863  0.624260  0.453273  1
  Al  Al29  1  0.643377  0.357489  0.421375  1
  Al  Al30  1  0.631923  0.095352  0.381635  1
  Al  Al31  1  0.819243  0.665774  0.371215  1
  Al  Al32  1  0.819199  0.205132  0.438718  1
  Al  Al33  1  0.817405  0.948498  0.403368  1
  Al  Al34  1  0.191063  0.662383  0.357550  1
  Al  Al35  1  0.310044  0.204709  0.444372  1
  Al  Al36  1  0.322605  0.941632  0.408622  1
  Al  Al37  1  0.477177  0.588812  0.520264  1
  Al  Al38  1  0.477586  0.320246  0.491941  1
  Al  Al39  1  0.475866  0.053158  0.459417  1
  Al  Al40  1  0.977706  0.588304  0.520797  1
  Al  Al41  1  0.975466  0.320401  0.492328  1
  Al  Al42  1  0.972439  0.050339  0.460582  1
  Al  Al43  1  0.144249  0.435605  0.542269  1
  Al  Al44  1  0.140889  0.166835  0.511131  1
  Al  Al45  1  0.142758  0.899077  0.478448  1
  Al  Al46  1  0.642522  0.437729  0.541311  1
  Al  Al47  1  0.642571  0.166236  0.511621  1
  Al  Al48  1  0.645340  0.900115  0.478896  1
  Al  Al49  1  0.811342  0.474768  0.469251  1
  Al  Al50  1  0.809149  1.012271  0.530750  1
  Al  Al51  1  0.811581  0.744323  0.499838  1
  Al  Al52  1  0.311678  0.477216  0.470730  1
  Al  Al53  1  0.310237  1.010759  0.529732  1
  Al  Al54  1  0.311541  0.744154  0.499521  1
  Al  Al55  1  0.477696  0.396301  0.616501  1
  Al  Al56  1  0.458393  0.122224  0.585756  1
  Al  Al57  1  0.479123  0.858566  0.550319  1
  Al  Al58  1  0.968843  0.403539  0.615711  1
  Al  Al59  1  0.971957  0.125299  0.582193  1
  Al  Al60  1  0.979249  0.857864  0.550314  1
  Al  Al61  1  0.137194  0.245575  0.643929  1
  Al  Al62  1  0.161984  0.969524  0.601592  1
  Al  Al63  1  0.138814  0.703012  0.571453  1
  Al  Al64  1  0.643770  0.248568  0.637340  1
  Al  Al65  1  0.642929  0.965698  0.603192  1
  Al  Al66  1  0.645766  0.707634  0.565671  1
  Al  Al67  1  0.806556  0.286559  0.564393  1
  Al  Al68  1  0.796419  0.816207  0.625023  1
  Al  Al69  1  0.819060  0.541092  0.596873  1
  Al  Al70  1  0.304316  0.286491  0.560335  1
  Al  Al71  1  0.305122  0.818090  0.623033  1
  Al  Al72  1  0.301720  0.545964  0.590731  1
  Al  Al73  1  0.410179  0.197374  0.679227  1
  Al  Al74  1  0.519097  0.972463  0.671201  1
  Al  Al75  1  0.522277  0.675249  0.636960  1
  Al  Al76  1  0.971110  0.175700  0.687202  1
  Al  Al77  1  0.928681  0.965434  0.663908  1
  Al  Al78  1  0.056417  0.667239  0.641437  1
  Al  Al79  1  0.170449  0.059964  0.686359  1
  Al  Al80  1  0.276707  0.745427  0.672403  1
  Al  Al81  1  0.195651  0.558264  0.665271  1
  Al  Al82  1  0.761632  0.068904  0.686911  1
  Al  Al83  1  0.639060  0.751637  0.685181  1
  Al  Al84  1  0.589887  0.540027  0.660561  1
  Al  Al85  1  0.941093  0.095885  0.638741  1
  Al  Al86  1  0.806952  0.636633  0.681009  1
  Al  Al87  1  0.736969  0.364840  0.657592  1
  Al  Al88  1  0.444933  0.088722  0.648501  1
  Al  Al89  1  0.432419  0.638462  0.691172  1
  Al  Al90  1  0.382477  0.330067  0.667218  1
  H  H91  1  0.600833  0.911046  0.299859  1
  H  H92  1  0.638358  0.616072  0.287833  1
  H  H93  1  0.539926  0.113410  0.331127  1
  H  H94  1  0.803109  0.763852  0.358187  1
  H  H95  1  0.837370  0.472447  0.335980  1
  H  H96  1  0.975145  0.282814  0.276196  1
  H  H97  1  0.719823  0.927474  0.356776  1
  H  H98  1  0.798937  0.643734  0.305448  1
  H  H99  1  0.753190  0.375716  0.279813  1
  H  H100  1  0.746866  0.736945  0.284125  1
  H  H101  1  0.668871  0.495005  0.286894  1
  H  H102  1  0.802297  0.028648  0.317759  1
  H  H103  1  0.705211  0.951851  0.314549  1
  H  H104  1  0.723571  0.490981  0.368811  1
  H  H105  1  0.731636  0.190790  0.303198  1
  H  H106  1  0.930670  0.879561  0.369281  1
  H  H107  1  0.934685  0.537490  0.298014  1
  H  H108  1  0.882955  0.151753  0.392229  1
  H  H109  1  0.301430  0.726801  0.316954  1
  H  H110  1  0.310006  0.408056  0.298700  1
  H  H111  1  0.348028  0.159015  0.285925  1
  H  H112  1  0.666935  0.790573  0.286841  1
  H  H113  1  0.533313  0.321120  0.341378  1
  H  H114  1  0.592070  0.055492  0.279445  1
  H  H115  1  0.367601  0.877194  0.293207  1
  H  H116  1  0.349591  0.590789  0.324851  1
  H  H117  1  0.432292  0.229403  0.304628  1
  H  H118  1  0.276413  0.867955  0.374477  1
  H  H119  1  0.507316  0.635443  0.300957  1
  H  H120  1  0.584510  0.334939  0.285022  1
  H  H121  1  0.500932  0.830473  0.315473  1
  H  H122  1  0.505492  0.504954  0.293443  1
  H  H123  1  0.504373  0.038298  0.342918  1
  H  H124  1  0.499269  0.666367  0.363351  1
  H  H125  1  0.436044  0.487869  0.346796  1
  H  H126  1  0.661028  0.094060  0.275066  1
  H  H127  1  0.951010  0.048017  0.305952  1
  H  H128  1  0.945586  0.583851  0.351398  1
  H  H129  1  0.017603  0.332129  0.347957  1
  H  H130  1  0.229820  0.931039  0.299995  1
  H  H131  1  0.064440  0.694870  0.274620  1
  H  H132  1  0.367885  0.178562  0.378838  1
  H  H133  1  0.020760  0.815715  0.289459  1
  H  H134  1  0.057717  0.493968  0.289206  1
  H  H135  1  0.139745  0.062785  0.331008  1
  H  H136  1  -0.002124  0.898858  0.295733  1
  H  H137  1  0.058134  0.436762  0.369276  1
  H  H138  1  0.011717  0.182825  0.300510  1
  H  H139  1  0.145735  0.613038  0.314175  1
  H  H140  1  0.091920  0.333018  0.274432  1
  H  H141  1  0.280507  0.114776  0.290776  1
  H  H142  1  0.272120  0.992381  0.310396  1
  H  H143  1  0.197744  0.712223  0.279830  1
  H  H144  1  0.310713  0.264228  0.358676  1
  H  H145  1  0.543149  0.679170  0.414186  1
  H  H146  1  0.507568  0.404515  0.383813  1
  H  H147  1  0.577042  0.962631  0.437459  1
  H  H148  1  0.892203  0.561335  0.439750  1
  H  H149  1  0.899898  0.294016  0.412240  1
  H  H150  1  0.880807  0.032905  0.369227  1
  H  H151  1  0.713989  0.735322  0.452747  1
  H  H152  1  0.727117  0.467104  0.421662  1
  H  H153  1  0.699323  0.200280  0.394295  1
  H  H154  1  0.725107  0.586297  0.405202  1
  H  H155  1  0.688047  0.287352  0.383577  1
  H  H156  1  0.732064  0.854787  0.435961  1
  H  H157  1  0.721299  0.749222  0.399698  1
  H  H158  1  0.727787  0.299031  0.461470  1
  H  H159  1  0.720875  0.038468  0.426278  1
  H  H160  1  0.874161  0.676927  0.431121  1
  H  H161  1  0.890642  0.417605  0.408677  1
  H  H162  1  0.894428  0.946132  0.453495  1
  H  H163  1  0.230002  0.533608  0.427723  1
  H  H164  1  0.204561  0.262432  0.405505  1
  H  H165  1  0.244411  1.001197  0.366990  1
  H  H166  1  0.563922  0.595478  0.371404  1
  H  H167  1  0.562833  0.139699  0.432001  1
  H  H168  1  0.572690  0.882008  0.405493  1
  H  H169  1  0.367628  0.737329  0.383443  1
  H  H170  1  0.394434  0.310665  0.444309  1
  H  H171  1  0.389329  0.049092  0.408792  1
  H  H172  1  0.395730  0.698184  0.455563  1
  H  H173  1  0.402860  0.428504  0.429444  1
  H  H174  1  0.386392  0.139308  0.406772  1
  H  H175  1  0.401701  0.607355  0.419741  1
  H  H176  1  0.380576  0.334074  0.392831  1
  H  H177  1  0.395367  0.880660  0.449191  1
  H  H178  1  0.560754  0.521141  0.445739  1
  H  H179  1  0.547787  0.250827  0.419276  1
  H  H180  1  0.556934  0.988023  0.381201  1
  H  H181  1  0.822364  0.840116  0.396835  1
  H  H182  1  0.887575  0.376079  0.452454  1
  H  H183  1  0.874376  0.100585  0.419486  1
  H  H184  1  0.236739  0.718283  0.424559  1
  H  H185  1  0.230598  0.446779  0.391779  1
  H  H186  1  0.228681  0.986493  0.450978  1
  H  H187  1  0.077206  0.616755  0.399372  1
  H  H188  1  0.077632  0.337988  0.381646  1
  H  H189  1  0.054090  0.893624  0.430310  1
  H  H190  1  0.056845  0.691610  0.403753  1
  H  H191  1  0.061965  0.274361  0.449313  1
  H  H192  1  0.066807  0.014560  0.414755  1
  H  H193  1  0.067979  0.467321  0.439074  1
  H  H194  1  0.081810  0.188833  0.410219  1
  H  H195  1  0.081507  0.936044  0.382557  1
  H  H196  1  0.217945  0.837658  0.412325  1
  H  H197  1  0.248553  0.562480  0.375470  1
  H  H198  1  0.216669  0.100475  0.438639  1
  H  H199  1  0.565053  0.494120  0.500362  1
  H  H200  1  0.571447  0.224850  0.471226  1
  H  H201  1  0.562758  0.767175  0.528084  1
  H  H202  1  0.892848  0.369269  0.534698  1
  H  H203  1  0.892050  0.099404  0.503849  1
  H  H204  1  0.894304  0.831923  0.472321  1
  H  H205  1  0.726343  0.543348  0.546555  1
  H  H206  1  0.724976  0.273049  0.515905  1
  H  H207  1  0.723512  1.005457  0.482360  1
  H  H208  1  0.726149  0.388883  0.498693  1
  H  H209  1  0.725483  0.120324  0.467697  1
  H  H210  1  0.727667  0.655452  0.526015  1
  H  H211  1  0.727364  0.566437  0.491506  1
  H  H212  1  0.714148  0.107399  0.552543  1
  H  H213  1  0.728767  0.841357  0.519659  1
  H  H214  1  0.895881  0.482205  0.518026  1
  H  H215  1  0.891590  0.214039  0.488032  1
  H  H216  1  0.902556  0.752116  0.547128  1
  H  H217  1  0.226641  0.342206  0.521494  1
  H  H218  1  0.226100  0.070582  0.490528  1
  H  H219  1  0.235170  0.803216  0.458690  1
  H  H220  1  0.559348  0.407123  0.463730  1
  H  H221  1  0.562440  0.944741  0.522332  1
  H  H222  1  0.560529  0.677062  0.493513  1
  H  H223  1  0.383456  0.582679  0.472990  1
  H  H224  1  0.391316  0.118222  0.535563  1
  H  H225  1  0.394206  0.851059  0.501982  1
  H  H226  1  0.391935  0.502948  0.548560  1
  H  H227  1  0.392814  0.233520  0.519464  1
  H  H228  1  0.392728  0.965692  0.486221  1
  H  H229  1  0.393228  0.417719  0.511645  1
  H  H230  1  0.393659  0.145357  0.482302  1
  H  H231  1  0.384548  0.684133  0.539783  1
  H  H232  1  0.562692  0.331244  0.539672  1
  H  H233  1  0.559658  0.060236  0.507942  1
  H  H234  1  0.562002  0.792544  0.474785  1
  H  H235  1  0.899896  0.647157  0.480387  1
  H  H236  1  0.889303  0.187097  0.542273  1
  H  H237  1  0.895818  0.917391  0.509436  1
  H  H238  1  0.226772  0.521590  0.513968  1
  H  H239  1  0.226832  0.254212  0.485245  1
  H  H240  1  0.229046  0.789993  0.543312  1
  H  H241  1  0.059313  0.428409  0.493376  1
  H  H242  1  0.054774  0.155951  0.463064  1
  H  H243  1  0.060727  0.695099  0.523258  1
  H  H244  1  0.057434  0.543777  0.476906  1
  H  H245  1  0.056559  0.079759  0.538434  1
  H  H246  1  0.063176  0.812065  0.506860  1
  H  H247  1  0.049455  0.262223  0.532584  1
  H  H248  1  0.056539  0.992364  0.500134  1
  H  H249  1  0.060576  0.724490  0.470402  1
  H  H250  1  0.226861  0.637300  0.496733  1
  H  H251  1  0.224052  0.372203  0.470816  1
  H  H252  1  0.228378  0.904909  0.527114  1
  H  H253  1  0.546652  0.301970  0.591587  1
  H  H254  1  0.557629  0.028589  0.561549  1
  H  H255  1  0.552156  0.571630  0.615918  1
  H  H256  1  0.905220  0.195799  0.620504  1
  H  H257  1  0.901725  0.899646  0.595795  1
  H  H258  1  0.891587  0.632732  0.564483  1
  H  H259  1  0.734570  0.332749  0.609863  1
  H  H260  1  0.726700  0.073437  0.599978  1
  H  H261  1  0.730609  0.811996  0.574094  1
  H  H262  1  0.720342  0.196616  0.589742  1
  H  H263  1  0.731071  0.924854  0.558911  1
  H  H264  1  0.720288  0.462604  0.631084  1
  H  H265  1  0.727281  0.389320  0.582652  1
  H  H266  1  0.701417  0.906625  0.643992  1
  H  H267  1  0.751339  0.651557  0.602192  1
  H  H268  1  0.918164  0.289878  0.613710  1
  H  H269  1  0.898383  0.016285  0.578269  1
  H  H270  1  0.905263  0.553020  0.647975  1
  H  H271  1  0.204244  0.185507  0.602799  1
  H  H272  1  0.229408  0.873975  0.581817  1
  H  H273  1  0.227455  0.607275  0.550638  1
  H  H274  1  0.557227  0.212614  0.555274  1
  H  H275  1  0.562474  0.759069  0.607133  1
  H  H276  1  0.559438  0.480423  0.586318  1
  H  H277  1  0.394445  0.390425  0.566690  1
  H  H278  1  0.388805  0.923285  0.630491  1
  H  H279  1  0.406659  0.654025  0.589103  1
  H  H280  1  0.371220  0.295901  0.621934  1
  H  H281  1  0.413841  0.029970  0.608883  1
  H  H282  1  0.387034  0.772306  0.576954  1
  H  H283  1  0.453159  0.228364  0.594475  1
  H  H284  1  0.400734  0.953355  0.570493  1
  H  H285  1  0.361292  0.489805  0.634553  1
  H  H286  1  0.662689  0.142678  0.621357  1
  H  H287  1  0.555302  0.863012  0.599186  1
  H  H288  1  0.567958  0.595705  0.568318  1
  H  H289  1  0.896030  0.453279  0.572628  1
  H  H290  1  0.908444  0.998224  0.618906  1
  H  H291  1  0.898038  0.723417  0.601749  1
  H  H292  1  0.201703  0.328839  0.606126  1
  H  H293  1  0.215353  0.057134  0.571166  1
  H  H294  1  0.295260  0.605614  0.628121  1
  H  H295  1  0.061329  0.233402  0.580369  1
  H  H296  1  0.061957  0.962879  0.553818  1
  H  H297  1  0.070517  0.507395  0.622546  1
  H  H298  1  0.057746  0.351735  0.571912  1
  H  H299  1  0.053616  0.888951  0.632243  1
  H  H300  1  0.061681  0.614621  0.598397  1
  H  H301  1  0.201570  0.081685  0.610291  1
  H  H302  1  0.049900  0.800614  0.592470  1
  H  H303  1  0.048723  0.529294  0.562363  1
  H  H304  1  0.226141  0.440726  0.591018  1
  H  H305  1  0.228393  0.175114  0.558794  1
  H  H306  1  0.260284  0.716267  0.614227  1
  H  H307  1  0.466773  0.100690  0.701589  1
  H  H308  1  0.539546  0.873045  0.694856  1
  H  H309  1  0.712472  0.390067  0.706586  1
  H  H310  1  0.968698  0.995962  0.711962  1
  H  H311  1  0.967943  0.730327  0.696703  1
  H  H312  1  0.964407  0.435994  0.665151  1
  H  H313  1  0.782834  0.128802  0.728089  1
  H  H314  1  0.715480  0.906182  0.697281  1
  H  H315  1  0.782310  0.609764  0.633822  1
  H  H316  1  0.750739  0.969183  0.711038  1
  H  H317  1  0.798351  0.724024  0.648014  1
  H  H318  1  0.720838  0.181431  0.719568  1
  H  H319  1  0.693767  0.160956  0.664642  1
  H  H320  1  0.720354  0.752442  0.735129  1
  H  H321  1  0.853706  0.399382  0.700785  1
  H  H322  1  0.978303  0.093685  0.723400  1
  H  H323  1  0.862940  0.830890  0.675464  1
  H  H324  1  0.906023  0.290762  0.728355  1
  H  H325  1  0.291421  0.956644  0.708168  1
  H  H326  1  0.111174  0.657166  0.692688  1
  H  H327  1  0.225887  0.414589  0.647589  1
  H  H328  1  0.698547  0.026226  0.642332  1
  H  H329  1  0.638812  0.561903  0.708862  1
  H  H330  1  0.631921  0.279629  0.689646  1
  H  H331  1  0.393621  0.184097  0.628218  1
  H  H332  1  0.381484  0.763040  0.719707  1
  H  H333  1  0.364603  0.483535  0.689439  1
  H  H334  1  0.312269  0.132388  0.721656  1
  H  H335  1  0.413551  0.820037  0.705696  1
  H  H336  1  0.376362  0.536312  0.709468  1
  H  H337  1  0.378918  1.004817  0.718000  1
  H  H338  1  0.533319  0.824144  0.654409  1
  H  H339  1  0.460616  0.278809  0.709944  1
  H  H340  1  0.597386  0.013372  0.719946  1
  H  H341  1  0.662924  0.676170  0.721945  1
  H  H342  1  0.530058  0.433918  0.678113  1
  H  H343  1  0.874425  0.272844  0.672671  1
  H  H344  1  0.745370  0.798355  0.726998  1
  H  H345  1  0.874795  0.527382  0.689038  1
  H  H346  1  0.218699  0.186710  0.720171  1
  H  H347  1  0.216128  0.851640  0.671678  1
  H  H348  1  0.347093  0.365326  0.714174  1
  H  H349  1  0.188801  0.015109  0.644421  1
  H  H350  1  0.043636  0.779796  0.646749  1
  H  H351  1  0.902065  0.242776  0.728381  1
  H  H352  1  0.186229  0.144948  0.656468  1
  H  H353  1  0.292947  0.705981  0.721997  1
  H  H354  1  0.222992  0.380833  0.704285  1
  H  H355  1  0.023066  0.872434  0.685811  1
  H  H356  1  0.006993  0.564230  0.706609  1
  H  H357  1  0.059653  0.349401  0.658566  1
  H  H358  1  0.174404  0.264428  0.694140  1
  H  H359  1  0.219875  0.941279  0.678807  1
  H  H360  1  0.209138  0.579274  0.715651  1
