# generated using pymatgen
data_Mg3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.69603980
_cell_length_b   13.69751718
_cell_length_c   51.22037597
_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   9560.86580043
_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  0.110537  0.274524  0.334129  1
  Mg  Mg2  1  0.443871  0.941190  0.334129  1
  Mg  Mg3  1  0.500938  0.335138  0.280952  1
  Mg  Mg4  1  0.777204  0.607857  0.334129  1
  Mg  Mg5  1  0.834272  1.001805  0.280952  1
  Mg  Mg6  1  0.803606  0.307199  0.306093  1
  Mg  Mg7  1  0.167605  0.668472  0.280952  1
  Mg  Mg8  1  0.136939  0.973866  0.306093  1
  Mg  Mg9  1  0.470272  0.640533  0.306093  1
  Mg  Mg10  1  0.941003  0.444057  0.334128  1
  Mg  Mg11  1  0.274337  0.110724  0.334128  1
  Mg  Mg12  1  0.334965  0.501114  0.280951  1
  Mg  Mg13  1  0.607670  0.777390  0.334128  1
  Mg  Mg14  1  0.668298  0.167780  0.280951  1
  Mg  Mg15  1  0.640350  0.470461  0.306091  1
  Mg  Mg16  1  1.001632  0.834447  0.280951  1
  Mg  Mg17  1  0.973683  0.137128  0.306091  1
  Mg  Mg18  1  0.307017  0.803795  0.306091  1
  Mg  Mg19  1  0.137841  0.471360  0.306778  1
  Mg  Mg20  1  0.471175  0.138027  0.306778  1
  Mg  Mg21  1  0.443751  0.443937  0.332906  1
  Mg  Mg22  1  0.804508  0.804694  0.306778  1
  Mg  Mg23  1  0.777084  0.110603  0.332906  1
  Mg  Mg24  1  0.845068  0.511911  0.281324  1
  Mg  Mg25  1  0.110418  0.777270  0.332906  1
  Mg  Mg26  1  0.178401  0.178578  0.281324  1
  Mg  Mg27  1  0.511735  0.845244  0.281324  1
  Mg  Mg28  1  0.017910  0.184861  0.409350  1
  Mg  Mg29  1  0.351244  0.851528  0.409350  1
  Mg  Mg30  1  0.413072  0.244921  0.358323  1
  Mg  Mg31  1  0.684577  0.518195  0.409350  1
  Mg  Mg32  1  0.746406  0.911587  0.358323  1
  Mg  Mg33  1  0.715134  0.215317  0.383814  1
  Mg  Mg34  1  0.079739  0.578254  0.358323  1
  Mg  Mg35  1  0.048468  0.881984  0.383814  1
  Mg  Mg36  1  0.381801  0.548650  0.383814  1
  Mg  Mg37  1  0.851334  0.351438  0.409350  1
  Mg  Mg38  1  0.184668  0.018105  0.409350  1
  Mg  Mg39  1  0.244731  0.413264  0.358323  1
  Mg  Mg40  1  0.518001  0.684772  0.409350  1
  Mg  Mg41  1  0.578064  0.079931  0.358323  1
  Mg  Mg42  1  0.548458  0.381992  0.383814  1
  Mg  Mg43  1  0.911397  0.746598  0.358323  1
  Mg  Mg44  1  0.881791  0.048658  0.383814  1
  Mg  Mg45  1  0.215125  0.715325  0.383814  1
  Mg  Mg46  1  0.048739  0.382262  0.384016  1
  Mg  Mg47  1  0.382072  0.048929  0.384016  1
  Mg  Mg48  1  0.351288  0.351483  0.409450  1
  Mg  Mg49  1  0.715405  0.715595  0.384016  1
  Mg  Mg50  1  0.684621  0.018150  0.409450  1
  Mg  Mg51  1  0.745178  0.412037  0.357759  1
  Mg  Mg52  1  0.017955  0.684816  0.409450  1
  Mg  Mg53  1  0.078512  0.078703  0.357759  1
  Mg  Mg54  1  0.411845  0.745370  0.357759  1
  Mg  Mg55  1  0.926661  0.093559  0.486911  1
  Mg  Mg56  1  0.259995  0.760225  0.486911  1
  Mg  Mg57  1  0.320983  0.154316  0.435550  1
  Mg  Mg58  1  0.593328  0.426892  0.486911  1
  Mg  Mg59  1  0.654316  0.820983  0.435550  1
  Mg  Mg60  1  0.623936  0.123977  0.461107  1
  Mg  Mg61  1  0.987650  0.487650  0.435550  1
  Mg  Mg62  1  0.957270  0.790644  0.461107  1
  Mg  Mg63  1  0.290603  0.457310  0.461107  1
  Mg  Mg64  1  0.760024  0.260196  0.486911  1
  Mg  Mg65  1  0.093358  0.926862  0.486911  1
  Mg  Mg66  1  0.154121  0.321179  0.435550  1
  Mg  Mg67  1  0.426691  0.593529  0.486911  1
  Mg  Mg68  1  0.487454  0.987845  0.435550  1
  Mg  Mg69  1  0.457112  0.290802  0.461107  1
  Mg  Mg70  1  0.820787  0.654512  0.435550  1
  Mg  Mg71  1  0.790445  0.957469  0.461107  1
  Mg  Mg72  1  0.123778  0.624135  0.461107  1
  Mg  Mg73  1  0.956926  0.290458  0.461041  1
  Mg  Mg74  1  0.290260  0.957125  0.461041  1
  Mg  Mg75  1  0.260077  0.260277  0.486958  1
  Mg  Mg76  1  0.623593  0.623792  0.461041  1
  Mg  Mg77  1  0.593410  0.926944  0.486958  1
  Mg  Mg78  1  0.654402  0.321265  0.435354  1
  Mg  Mg79  1  0.926744  0.593611  0.486958  1
  Mg  Mg80  1  0.987735  0.987931  0.435354  1
  Mg  Mg81  1  0.321068  0.654598  0.435354  1
  Mg  Mg82  1  0.835254  1.002325  0.563962  1
  Mg  Mg83  1  0.168588  0.668992  0.563962  1
  Mg  Mg84  1  0.229576  0.063083  0.512602  1
  Mg  Mg85  1  0.501921  0.335659  0.563962  1
  Mg  Mg86  1  0.562910  0.729750  0.512602  1
  Mg  Mg87  1  0.532301  0.032665  0.538405  1
  Mg  Mg88  1  0.896243  0.396416  0.512602  1
  Mg  Mg89  1  0.865634  0.699331  0.538405  1
  Mg  Mg90  1  0.198968  0.365998  0.538405  1
  Mg  Mg91  1  0.668783  0.168796  0.563962  1
  Mg  Mg92  1  1.002117  0.835463  0.563962  1
  Mg  Mg93  1  0.062880  0.229779  0.512602  1
  Mg  Mg94  1  0.335450  0.502130  0.563962  1
  Mg  Mg95  1  0.396213  0.896446  0.512602  1
  Mg  Mg96  1  0.365792  0.199173  0.538405  1
  Mg  Mg97  1  0.729546  0.563113  0.512602  1
  Mg  Mg98  1  0.699126  0.865840  0.538405  1
  Mg  Mg99  1  0.032459  0.532506  0.538405  1
  Mg  Mg100  1  0.865978  0.199517  0.538471  1
  Mg  Mg101  1  0.199311  0.866183  0.538471  1
  Mg  Mg102  1  0.168502  0.168710  0.564158  1
  Mg  Mg103  1  0.532644  0.532850  0.538471  1
  Mg  Mg104  1  0.501836  0.835377  0.564158  1
  Mg  Mg105  1  0.562827  0.229698  0.512555  1
  Mg  Mg106  1  0.835169  0.502044  0.564158  1
  Mg  Mg107  1  0.896160  0.896364  0.512555  1
  Mg  Mg108  1  0.229494  0.563031  0.512555  1
  Mg  Mg109  1  0.743165  0.911721  0.641189  1
  Mg  Mg110  1  0.076498  0.578388  0.641189  1
  Mg  Mg111  1  0.138327  0.971780  0.590162  1
  Mg  Mg112  1  0.409832  0.245054  0.641189  1
  Mg  Mg113  1  0.471660  0.638447  0.590162  1
  Mg  Mg114  1  0.441103  0.941325  0.615698  1
  Mg  Mg115  1  0.804994  0.305113  0.590162  1
  Mg  Mg116  1  0.774437  0.607991  0.615698  1
  Mg  Mg117  1  0.107770  0.274658  0.615698  1
  Mg  Mg118  1  0.578173  0.076711  0.641189  1
  Mg  Mg119  1  0.911507  0.743377  0.641189  1
  Mg  Mg120  1  0.971570  0.138537  0.590162  1
  Mg  Mg121  1  0.244840  0.410044  0.641189  1
  Mg  Mg122  1  0.304903  0.805203  0.590162  1
  Mg  Mg123  1  0.274446  0.107983  0.615698  1
  Mg  Mg124  1  0.638236  0.471870  0.590162  1
  Mg  Mg125  1  0.607779  0.774650  0.615698  1
  Mg  Mg126  1  0.941113  0.441317  0.615698  1
  Mg  Mg127  1  0.774165  0.107713  0.615496  1
  Mg  Mg128  1  0.107499  0.774380  0.615496  1
  Mg  Mg129  1  0.077726  0.077938  0.641753  1
  Mg  Mg130  1  0.440832  0.441046  0.615496  1
  Mg  Mg131  1  0.411059  0.744605  0.641753  1
  Mg  Mg132  1  0.471616  0.138492  0.590062  1
  Mg  Mg133  1  0.744392  0.411272  0.641753  1
  Mg  Mg134  1  0.804949  0.805159  0.590062  1
  Mg  Mg135  1  0.138283  0.471825  0.590062  1
  Mg  Mg136  1  0.655299  0.821503  0.718560  1
  Mg  Mg137  1  0.988632  0.488170  0.718560  1
  Mg  Mg138  1  0.045700  0.882118  0.665384  1
  Mg  Mg139  1  0.321966  0.154837  0.718560  1
  Mg  Mg140  1  0.379033  0.548785  0.665384  1
  Mg  Mg141  1  0.352632  0.849442  0.693419  1
  Mg  Mg142  1  0.712367  0.215451  0.665384  1
  Mg  Mg143  1  0.685965  0.516109  0.693419  1
  Mg  Mg144  1  0.019298  0.182776  0.693419  1
  Mg  Mg145  1  0.487939  0.988861  0.718561  1
  Mg  Mg146  1  0.821272  0.655528  0.718561  1
  Mg  Mg147  1  0.881901  0.045918  0.665384  1
  Mg  Mg148  1  0.154606  0.322195  0.718561  1
  Mg  Mg149  1  0.215234  0.712585  0.665384  1
  Mg  Mg150  1  0.182554  0.019514  0.693421  1
  Mg  Mg151  1  0.548567  0.379251  0.665384  1
  Mg  Mg152  1  0.515887  0.686180  0.693421  1
  Mg  Mg153  1  0.849221  0.352847  0.693421  1
  Mg  Mg154  1  0.685063  0.018615  0.692734  1
  Mg  Mg155  1  0.018396  0.685281  0.692734  1
  Mg  Mg156  1  0.977836  0.978064  0.718188  1
  Mg  Mg157  1  0.351730  0.351948  0.692734  1
  Mg  Mg158  1  0.311169  0.644731  0.718188  1
  Mg  Mg159  1  0.379153  0.046038  0.666606  1
  Mg  Mg160  1  0.644503  0.311397  0.718188  1
  Mg  Mg161  1  0.712486  0.712705  0.666606  1
  Mg  Mg162  1  0.045820  0.379372  0.666606  1
  Al  Al163  1  1.001344  0.334859  0.287173  1
  Al  Al164  1  0.334677  1.001525  0.287173  1
  Al  Al165  1  0.307521  0.307706  0.309568  1
  Al  Al166  1  0.668010  0.668192  0.287173  1
  Al  Al167  1  0.640854  0.974373  0.309568  1
  Al  Al168  1  0.608999  0.275853  0.332865  1
  Al  Al169  1  0.974188  0.641040  0.309568  1
  Al  Al170  1  0.942332  0.942520  0.332865  1
  Al  Al171  1  0.275666  0.609186  0.332865  1
  Al  Al172  1  0.912150  0.245673  0.357988  1
  Al  Al173  1  0.245483  0.912340  0.357988  1
  Al  Al174  1  0.215203  0.215393  0.384590  1
  Al  Al175  1  0.578816  0.579006  0.357988  1
  Al  Al176  1  0.548536  0.882060  0.384590  1
  Al  Al177  1  0.518146  0.185007  0.409797  1
  Al  Al178  1  0.881869  0.548727  0.384590  1
  Al  Al179  1  0.851480  0.851673  0.409797  1
  Al  Al180  1  0.184813  0.518340  0.409797  1
  Al  Al181  1  0.820934  0.154464  0.435326  1
  Al  Al182  1  0.154267  0.821130  0.435326  1
  Al  Al183  1  0.123686  0.123885  0.461102  1
  Al  Al184  1  0.487601  0.487797  0.435326  1
  Al  Al185  1  0.457019  0.790551  0.461102  1
  Al  Al186  1  0.426642  0.093509  0.486923  1
  Al  Al187  1  0.790353  0.457218  0.461102  1
  Al  Al188  1  0.759975  0.760176  0.486923  1
  Al  Al189  1  0.093308  0.426843  0.486923  1
  Al  Al190  1  0.729596  0.063132  0.512589  1
  Al  Al191  1  0.062929  0.729799  0.512589  1
  Al  Al192  1  0.032551  0.032757  0.538410  1
  Al  Al193  1  0.396262  0.396466  0.512589  1
  Al  Al194  1  0.365885  0.699424  0.538410  1
  Al  Al195  1  0.335303  1.002178  0.564186  1
  Al  Al196  1  0.699218  0.366090  0.538410  1
  Al  Al197  1  0.668637  0.668845  0.564186  1
  Al  Al198  1  1.001970  0.335511  0.564186  1
  Al  Al199  1  0.638091  0.971635  0.589715  1
  Al  Al200  1  0.971424  0.638302  0.589715  1
  Al  Al201  1  0.941035  0.941248  0.614922  1
  Al  Al202  1  0.304758  0.304968  0.589715  1
  Al  Al203  1  0.274368  0.607915  0.614922  1
  Al  Al204  1  0.244088  0.910969  0.641524  1
  Al  Al205  1  0.607701  0.274582  0.614922  1
  Al  Al206  1  0.577421  0.577635  0.641524  1
  Al  Al207  1  0.910754  0.244302  0.641524  1
  Al  Al208  1  0.547238  0.880789  0.666648  1
  Al  Al209  1  0.880572  0.547455  0.666648  1
  Al  Al210  1  0.848716  0.848935  0.689944  1
  Al  Al211  1  0.213905  0.214122  0.666648  1
  Al  Al212  1  0.182050  0.515602  0.689944  1
  Al  Al213  1  0.154894  0.821783  0.712339  1
  Al  Al214  1  0.515383  0.182269  0.689944  1
  Al  Al215  1  0.488227  0.488450  0.712339  1
  Al  Al216  1  0.821561  0.155116  0.712339  1
