# generated using pymatgen
data_Mg3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.55855671
_cell_length_b   13.49628496
_cell_length_c   50.68746981
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Al
_chemical_formula_sum   'Mg162 Al54'
_cell_volume   9228.81438776
_cell_formula_units_Z   54
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
  Mg  Mg1  1  0.132186  0.306690  0.315575  1
  Mg  Mg2  1  0.456960  0.962244  0.320041  1
  Mg  Mg3  1  0.535944  0.355601  0.269400  1
  Mg  Mg4  1  0.795564  0.639672  0.320039  1
  Mg  Mg5  1  0.764649  0.936822  0.345995  1
  Mg  Mg6  1  0.807007  0.320738  0.290799  1
  Mg  Mg7  1  0.090829  0.599590  0.343729  1
  Mg  Mg8  1  0.160672  0.998116  0.291869  1
  Mg  Mg9  1  0.498747  0.667045  0.292826  1
  Mg  Mg10  1  0.952971  0.462661  0.314687  1
  Mg  Mg11  1  0.295441  0.134709  0.319600  1
  Mg  Mg12  1  0.364004  0.525288  0.268739  1
  Mg  Mg13  1  0.628985  0.804133  0.320888  1
  Mg  Mg14  1  0.595387  0.101628  0.344168  1
  Mg  Mg15  1  0.665378  0.506226  0.291735  1
  Mg  Mg16  1  0.930817  0.775193  0.345142  1
  Mg  Mg17  1  0.996037  0.168127  0.290761  1
  Mg  Mg18  1  0.325488  0.822401  0.291241  1
  Mg  Mg19  1  0.159117  0.514904  0.291525  1
  Mg  Mg20  1  0.489089  0.159941  0.291497  1
  Mg  Mg21  1  0.472431  0.469304  0.319441  1
  Mg  Mg22  1  0.830209  0.848734  0.293207  1
  Mg  Mg23  1  0.796160  0.122354  0.315772  1
  Mg  Mg24  1  0.761240  0.435064  0.342776  1
  Mg  Mg25  1  0.126482  0.792400  0.315474  1
  Mg  Mg26  1  0.221505  0.199011  0.266266  1
  Mg  Mg27  1  0.530152  0.868229  0.267369  1
  Mg  Mg28  1  0.033609  0.207813  0.394818  1
  Mg  Mg29  1  0.364478  0.873602  0.394436  1
  Mg  Mg30  1  0.432109  0.269827  0.343835  1
  Mg  Mg31  1  0.702649  0.539634  0.395376  1
  Mg  Mg32  1  0.672691  0.843387  0.422132  1
  Mg  Mg33  1  0.736586  0.233600  0.368308  1
  Mg  Mg34  1  0.003963  0.506911  0.419794  1
  Mg  Mg35  1  0.071699  0.905676  0.368834  1
  Mg  Mg36  1  0.403568  0.570027  0.370325  1
  Mg  Mg37  1  0.867648  0.372116  0.394136  1
  Mg  Mg38  1  0.201411  0.043878  0.394647  1
  Mg  Mg39  1  0.265201  0.440238  0.343365  1
  Mg  Mg40  1  0.535770  0.709016  0.395715  1
  Mg  Mg41  1  0.502602  0.007562  0.421642  1
  Mg  Mg42  1  0.569874  0.401724  0.370432  1
  Mg  Mg43  1  0.839240  0.674319  0.421475  1
  Mg  Mg44  1  0.902217  0.070978  0.369208  1
  Mg  Mg45  1  0.230816  0.734116  0.368166  1
  Mg  Mg46  1  0.062938  0.401369  0.367122  1
  Mg  Mg47  1  0.398876  0.072648  0.370207  1
  Mg  Mg48  1  0.369710  0.372927  0.395054  1
  Mg  Mg49  1  0.735362  0.739663  0.371278  1
  Mg  Mg50  1  0.702459  0.041831  0.396311  1
  Mg  Mg51  1  0.674148  0.337651  0.421083  1
  Mg  Mg52  1  0.035040  0.708048  0.395412  1
  Mg  Mg53  1  0.098188  0.109663  0.342956  1
  Mg  Mg54  1  0.430228  0.766208  0.343873  1
  Mg  Mg55  1  0.942705  0.112117  0.473572  1
  Mg  Mg56  1  0.273964  0.777923  0.472865  1
  Mg  Mg57  1  0.337203  0.176566  0.421258  1
  Mg  Mg58  1  0.610232  0.444057  0.472572  1
  Mg  Mg59  1  0.575316  0.746129  0.498733  1
  Mg  Mg60  1  0.638345  0.142524  0.447817  1
  Mg  Mg61  1  0.909210  0.412190  0.498770  1
  Mg  Mg62  1  0.973328  0.810096  0.447734  1
  Mg  Mg63  1  0.306177  0.476224  0.446297  1
  Mg  Mg64  1  0.775084  0.276287  0.473444  1
  Mg  Mg65  1  0.107985  0.945295  0.473383  1
  Mg  Mg66  1  0.169637  0.341978  0.420219  1
  Mg  Mg67  1  0.441550  0.610797  0.472401  1
  Mg  Mg68  1  0.408523  0.914068  0.498795  1
  Mg  Mg69  1  0.473777  0.310436  0.446902  1
  Mg  Mg70  1  0.743889  0.579550  0.498577  1
  Mg  Mg71  1  0.807294  0.978193  0.448061  1
  Mg  Mg72  1  0.139049  0.642138  0.446610  1
  Mg  Mg73  1  0.971751  0.310456  0.446733  1
  Mg  Mg74  1  0.303806  0.977606  0.446741  1
  Mg  Mg75  1  0.274306  0.279273  0.472730  1
  Mg  Mg76  1  0.640474  0.644224  0.447047  1
  Mg  Mg77  1  0.607461  0.944766  0.473358  1
  Mg  Mg78  1  0.575591  0.247573  0.499154  1
  Mg  Mg79  1  0.942706  0.608857  0.472484  1
  Mg  Mg80  1  0.006005  0.008669  0.421277  1
  Mg  Mg81  1  0.335840  0.675410  0.420643  1
  Mg  Mg82  1  0.845654  0.016150  0.551045  1
  Mg  Mg83  1  0.181035  0.681479  0.549974  1
  Mg  Mg84  1  0.242170  0.080967  0.499026  1
  Mg  Mg85  1  0.512602  0.349614  0.551065  1
  Mg  Mg86  1  0.483093  0.649508  0.575755  1
  Mg  Mg87  1  0.544732  0.048542  0.524872  1
  Mg  Mg88  1  0.815233  0.318878  0.577771  1
  Mg  Mg89  1  0.880213  0.712941  0.524242  1
  Mg  Mg90  1  0.212134  0.380481  0.524765  1
  Mg  Mg91  1  0.679682  0.184369  0.550913  1
  Mg  Mg92  1  0.014112  0.848790  0.550699  1
  Mg  Mg93  1  0.076203  0.247535  0.499039  1
  Mg  Mg94  1  0.347166  0.515263  0.550267  1
  Mg  Mg95  1  0.315709  0.816918  0.576580  1
  Mg  Mg96  1  0.377840  0.214592  0.525068  1
  Mg  Mg97  1  0.648948  0.483587  0.576878  1
  Mg  Mg98  1  0.711413  0.880286  0.524621  1
  Mg  Mg99  1  0.045981  0.545611  0.524314  1
  Mg  Mg100  1  0.878702  0.215093  0.525668  1
  Mg  Mg101  1  0.211565  0.882088  0.525118  1
  Mg  Mg102  1  0.179346  0.182989  0.551153  1
  Mg  Mg103  1  0.545753  0.545852  0.524246  1
  Mg  Mg104  1  0.512702  0.850016  0.550717  1
  Mg  Mg105  1  0.483055  0.150398  0.577024  1
  Mg  Mg106  1  0.847331  0.515033  0.550574  1
  Mg  Mg107  1  0.910426  0.913605  0.499505  1
  Mg  Mg108  1  0.243681  0.577903  0.498231  1
  Mg  Mg109  1  0.752482  0.919742  0.626699  1
  Mg  Mg110  1  0.087053  0.585727  0.628458  1
  Mg  Mg111  1  0.148468  0.984952  0.577363  1
  Mg  Mg112  1  0.422227  0.256235  0.628659  1
  Mg  Mg113  1  0.385706  0.556150  0.654703  1
  Mg  Mg114  1  0.450460  0.951523  0.603516  1
  Mg  Mg115  1  0.719519  0.225283  0.653904  1
  Mg  Mg116  1  0.784367  0.617833  0.602090  1
  Mg  Mg117  1  0.117395  0.286877  0.602743  1
  Mg  Mg118  1  0.585793  0.086922  0.628891  1
  Mg  Mg119  1  0.920730  0.752508  0.626480  1
  Mg  Mg120  1  0.980801  0.151662  0.577648  1
  Mg  Mg121  1  0.252943  0.419837  0.628717  1
  Mg  Mg122  1  0.223769  0.722831  0.652801  1
  Mg  Mg123  1  0.285310  0.121275  0.602982  1
  Mg  Mg124  1  0.556415  0.393088  0.654927  1
  Mg  Mg125  1  0.617708  0.783735  0.602086  1
  Mg  Mg126  1  0.951043  0.452764  0.603040  1
  Mg  Mg127  1  0.781103  0.120589  0.602397  1
  Mg  Mg128  1  0.118750  0.783090  0.601685  1
  Mg  Mg129  1  0.087328  0.092035  0.629035  1
  Mg  Mg130  1  0.450166  0.454671  0.602900  1
  Mg  Mg131  1  0.421569  0.749372  0.627351  1
  Mg  Mg132  1  0.387837  0.061306  0.655042  1
  Mg  Mg133  1  0.754116  0.424212  0.630041  1
  Mg  Mg134  1  0.815251  0.815232  0.575562  1
  Mg  Mg135  1  0.149176  0.483741  0.576518  1
  Mg  Mg136  1  0.666123  0.829003  0.705306  1
  Mg  Mg137  1  1.000762  0.498468  0.704850  1
  Mg  Mg138  1  0.055062  0.892368  0.651742  1
  Mg  Mg139  1  0.327047  0.155868  0.707617  1
  Mg  Mg140  1  0.293939  0.472838  0.729564  1
  Mg  Mg141  1  0.360828  0.860580  0.676693  1
  Mg  Mg142  1  0.638411  0.126328  0.729999  1
  Mg  Mg143  1  0.695819  0.529711  0.682273  1
  Mg  Mg144  1  0.022662  0.187004  0.681613  1
  Mg  Mg145  1  0.494733  0.993718  0.705398  1
  Mg  Mg146  1  0.838826  0.670277  0.705838  1
  Mg  Mg147  1  0.888752  0.056501  0.652388  1
  Mg  Mg148  1  0.162791  0.327986  0.705461  1
  Mg  Mg149  1  0.124654  0.649199  0.729791  1
  Mg  Mg150  1  0.188861  0.023582  0.680624  1
  Mg  Mg151  1  0.464469  0.299568  0.730843  1
  Mg  Mg152  1  0.527915  0.690029  0.678684  1
  Mg  Mg153  1  0.860728  0.358204  0.681108  1
  Mg  Mg154  1  0.694033  0.021725  0.678870  1
  Mg  Mg155  1  0.024725  0.697802  0.678029  1
  Mg  Mg156  1  0.978861  0.976327  0.704958  1
  Mg  Mg157  1  0.357569  0.354675  0.679930  1
  Mg  Mg158  1  0.326679  0.671636  0.705943  1
  Mg  Mg159  1  0.295859  0.933512  0.730625  1
  Mg  Mg160  1  0.660191  0.328250  0.706100  1
  Mg  Mg161  1  0.724692  0.720837  0.653580  1
  Mg  Mg162  1  0.056702  0.386736  0.654575  1
  Al  Al163  1  0.927346  0.266847  0.341411  1
  Al  Al164  1  0.358759  0.020167  0.272648  1
  Al  Al165  1  0.334180  0.338028  0.295475  1
  Al  Al166  1  0.695037  0.710038  0.273667  1
  Al  Al167  1  0.649540  0.992832  0.296763  1
  Al  Al168  1  0.626927  0.296218  0.319525  1
  Al  Al169  1  0.978711  0.667554  0.296638  1
  Al  Al170  1  0.969239  0.969607  0.320047  1
  Al  Al171  1  0.300408  0.629801  0.319229  1
  Al  Al172  1  0.838782  0.173880  0.421463  1
  Al  Al173  1  0.260891  0.933698  0.342085  1
  Al  Al174  1  0.232871  0.242757  0.368930  1
  Al  Al175  1  0.600559  0.604665  0.344198  1
  Al  Al176  1  0.566075  0.906085  0.370867  1
  Al  Al177  1  0.536469  0.205601  0.395594  1
  Al  Al178  1  0.899284  0.570139  0.368575  1
  Al  Al179  1  0.871286  0.875997  0.396615  1
  Al  Al180  1  0.200670  0.538438  0.394550  1
  Al  Al181  1  0.743058  0.080098  0.499530  1
  Al  Al182  1  0.170192  0.841969  0.421005  1
  Al  Al183  1  0.138767  0.144952  0.446914  1
  Al  Al184  1  0.506387  0.507896  0.421397  1
  Al  Al185  1  0.471097  0.810612  0.446825  1
  Al  Al186  1  0.440037  0.112364  0.473103  1
  Al  Al187  1  0.806689  0.475299  0.446644  1
  Al  Al188  1  0.775945  0.778003  0.473219  1
  Al  Al189  1  0.107987  0.443762  0.472294  1
  Al  Al190  1  0.647524  0.983890  0.576323  1
  Al  Al191  1  0.077271  0.745304  0.498780  1
  Al  Al192  1  0.044615  0.048689  0.525605  1
  Al  Al193  1  0.410157  0.412614  0.498470  1
  Al  Al194  1  0.378298  0.713959  0.524417  1
  Al  Al195  1  0.346699  0.016563  0.551227  1
  Al  Al196  1  0.712001  0.380974  0.525091  1
  Al  Al197  1  0.680279  0.681398  0.550115  1
  Al  Al198  1  0.013295  0.349487  0.551041  1
  Al  Al199  1  0.557707  0.887647  0.654456  1
  Al  Al200  1  0.983475  0.648530  0.575869  1
  Al  Al201  1  0.950255  0.952407  0.601716  1
  Al  Al202  1  0.315897  0.318075  0.576920  1
  Al  Al203  1  0.284201  0.617129  0.601793  1
  Al  Al204  1  0.252553  0.922894  0.628215  1
  Al  Al205  1  0.616878  0.288254  0.602854  1
  Al  Al206  1  0.587614  0.585731  0.628733  1
  Al  Al207  1  0.918752  0.255483  0.629783  1
  Al  Al208  1  0.469994  0.796996  0.724363  1
  Al  Al209  1  0.891103  0.557508  0.654639  1
  Al  Al210  1  0.856209  0.856875  0.675298  1
  Al  Al211  1  0.222310  0.222353  0.654946  1
  Al  Al212  1  0.191934  0.529367  0.679890  1
  Al  Al213  1  0.161279  0.827583  0.699992  1
  Al  Al214  1  0.526811  0.192923  0.680582  1
  Al  Al215  1  0.487914  0.494798  0.703014  1
  Al  Al216  1  0.822155  0.157181  0.700785  1
