# generated using pymatgen
data_MgW48S95
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.14455100
_cell_length_b   22.10622300
_cell_length_c   14.20054100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW48S95
_chemical_formula_sum   'Mg1 W48 S95'
_cell_volume   6009.86369232
_cell_formula_units_Z   1
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  0.083333  0.791837  0.346853  1
  W  W2  1  0.002110  0.751127  0.510241  1
  W  W3  1  0.083333  0.872997  0.510235  1
  W  W4  1  -0.000086  0.500844  0.500296  1
  W  W5  1  0.083333  0.627418  0.504265  1
  W  W6  1  0.164556  0.751127  0.510241  1
  W  W7  1  0.247779  0.873883  0.504069  1
  W  W8  1  0.000019  0.250368  0.498900  1
  W  W9  1  0.083333  0.375737  0.499358  1
  W  W10  1  0.166753  0.500844  0.500296  1
  W  W11  1  0.249524  0.625932  0.500639  1
  W  W12  1  0.332302  0.749881  0.500423  1
  W  W13  1  0.416215  0.874455  0.499952  1
  W  W14  1  0.000615  -0.000657  0.500626  1
  W  W15  1  0.083333  0.125256  0.499107  1
  W  W16  1  0.166647  0.250368  0.498900  1
  W  W17  1  0.249941  0.375463  0.499136  1
  W  W18  1  0.333217  0.500448  0.499038  1
  W  W19  1  0.416679  0.624885  0.498725  1
  W  W20  1  0.499684  0.749643  0.498433  1
  W  W21  1  0.583333  0.874582  0.498940  1
  W  W22  1  0.166052  -0.000657  0.500626  1
  W  W23  1  0.249653  0.124847  0.499138  1
  W  W24  1  0.333203  0.250071  0.499129  1
  W  W25  1  0.416624  0.375051  0.499080  1
  W  W26  1  0.499965  0.499891  0.498595  1
  W  W27  1  0.583333  0.624798  0.498144  1
  W  W28  1  0.666983  0.749643  0.498433  1
  W  W29  1  0.750452  0.874455  0.499952  1
  W  W30  1  0.332709  -0.000304  0.500257  1
  W  W31  1  0.416451  0.124719  0.499481  1
  W  W32  1  0.499907  0.249804  0.499444  1
  W  W33  1  0.583333  0.374856  0.499107  1
  W  W34  1  0.666702  0.499891  0.498595  1
  W  W35  1  0.749987  0.624885  0.498725  1
  W  W36  1  0.834365  0.749881  0.500423  1
  W  W37  1  0.918888  0.873883  0.504069  1
  W  W38  1  0.499728  -0.000475  0.499606  1
  W  W39  1  0.583333  0.124656  0.499617  1
  W  W40  1  0.666759  0.249804  0.499444  1
  W  W41  1  0.750043  0.375051  0.499080  1
  W  W42  1  0.833450  0.500448  0.499038  1
  W  W43  1  0.917143  0.625932  0.500639  1
  W  W44  1  0.666939  -0.000475  0.499606  1
  W  W45  1  0.750216  0.124719  0.499481  1
  W  W46  1  0.833464  0.250071  0.499129  1
  W  W47  1  0.916725  0.375463  0.499136  1
  W  W48  1  0.833958  -0.000305  0.500257  1
  W  W49  1  0.917014  0.124847  0.499138  1
  S  S50  1  0.164405  0.912893  0.393200  1
  S  S51  1  0.083333  0.544183  0.391383  1
  S  S52  1  0.163893  0.670396  0.393255  1
  S  S53  1  0.244971  0.791935  0.393137  1
  S  S54  1  0.331079  0.915517  0.391204  1
  S  S55  1  0.083333  0.292373  0.388309  1
  S  S56  1  0.166561  0.417746  0.388834  1
  S  S57  1  0.249367  0.542760  0.389192  1
  S  S58  1  0.332588  0.666951  0.389220  1
  S  S59  1  0.415383  0.791535  0.388810  1
  S  S60  1  0.499370  0.916274  0.388743  1
  S  S61  1  0.083333  0.041219  0.389428  1
  S  S62  1  0.166632  0.166813  0.388191  1
  S  S63  1  0.250063  0.292031  0.388270  1
  S  S64  1  0.333277  0.416982  0.388358  1
  S  S65  1  0.416473  0.541620  0.387856  1
  S  S66  1  0.499755  0.666464  0.387464  1
  S  S67  1  0.583333  0.791423  0.387879  1
  S  S68  1  0.667296  0.916274  0.388743  1
  S  S69  1  0.249372  0.040806  0.389246  1
  S  S70  1  0.333218  0.166481  0.388572  1
  S  S71  1  0.416695  0.291555  0.388498  1
  S  S72  1  0.500001  0.416371  0.388131  1
  S  S73  1  0.583333  0.541326  0.387576  1
  S  S74  1  0.666912  0.666464  0.387464  1
  S  S75  1  0.751284  0.791535  0.388810  1
  S  S76  1  0.835588  0.915517  0.391204  1
  S  S77  1  0.416114  0.041110  0.389089  1
  S  S78  1  0.499957  0.166327  0.388837  1
  S  S79  1  0.583333  0.291319  0.388670  1
  S  S80  1  0.666666  0.416371  0.388131  1
  S  S81  1  0.750193  0.541620  0.387856  1
  S  S82  1  0.834078  0.666951  0.389220  1
  S  S83  1  0.921695  0.791935  0.393137  1
  S  S84  1  0.002262  0.912893  0.393200  1
  S  S85  1  0.583333  0.041203  0.388997  1
  S  S86  1  0.666709  0.166327  0.388837  1
  S  S87  1  0.749972  0.291555  0.388498  1
  S  S88  1  0.833390  0.416982  0.388359  1
  S  S89  1  0.917300  0.542760  0.389192  1
  S  S90  1  0.002774  0.670396  0.393255  1
  S  S91  1  0.750553  0.041110  0.389089  1
  S  S92  1  0.833449  0.166481  0.388572  1
  S  S93  1  0.916604  0.292031  0.388270  1
  S  S94  1  0.000105  0.417746  0.388834  1
  S  S95  1  0.917295  0.040806  0.389246  1
  S  S96  1  0.000035  0.166813  0.388191  1
  S  S97  1  0.083333  0.791773  0.622785  1
  S  S98  1  0.166196  0.917840  0.616203  1
  S  S99  1  0.083333  0.541793  0.611741  1
  S  S100  1  0.168042  0.666638  0.616320  1
  S  S101  1  0.250921  0.790758  0.616138  1
  S  S102  1  0.333521  0.916568  0.611494  1
  S  S103  1  0.083333  0.292084  0.609643  1
  S  S104  1  0.166812  0.416996  0.610321  1
  S  S105  1  0.250479  0.542044  0.610717  1
  S  S106  1  0.333934  0.666430  0.610465  1
  S  S107  1  0.416855  0.791012  0.610238  1
  S  S108  1  0.500104  0.916111  0.610155  1
  S  S109  1  0.083333  0.042296  0.610621  1
  S  S110  1  0.166582  0.167057  0.609756  1
  S  S111  1  0.249948  0.291968  0.609757  1
  S  S112  1  0.333393  0.416982  0.609764  1
  S  S113  1  0.416910  0.541659  0.609593  1
  S  S114  1  0.500194  0.666364  0.609180  1
  S  S115  1  0.583333  0.791076  0.609112  1
  S  S116  1  0.666563  0.916110  0.610155  1
  S  S117  1  0.249557  0.041904  0.610655  1
  S  S118  1  0.333028  0.166659  0.609862  1
  S  S119  1  0.416518  0.291699  0.610003  1
  S  S120  1  0.500012  0.416683  0.609725  1
  S  S121  1  0.583333  0.541594  0.609174  1
  S  S122  1  0.666473  0.666364  0.609180  1
  S  S123  1  0.749812  0.791012  0.610238  1
  S  S124  1  0.833146  0.916568  0.611494  1
  S  S125  1  0.416524  0.041488  0.610464  1
  S  S126  1  0.499879  0.166438  0.610253  1
  S  S127  1  0.583333  0.291545  0.610111  1
  S  S128  1  0.666654  0.416683  0.609725  1
  S  S129  1  0.749757  0.541659  0.609593  1
  S  S130  1  0.832732  0.666430  0.610465  1
  S  S131  1  0.915746  0.790758  0.616138  1
  S  S132  1  0.000470  0.917840  0.616203  1
  S  S133  1  0.583333  0.041201  0.610194  1
  S  S134  1  0.666787  0.166438  0.610253  1
  S  S135  1  0.750149  0.291699  0.610003  1
  S  S136  1  0.833274  0.416982  0.609764  1
  S  S137  1  0.916187  0.542044  0.610717  1
  S  S138  1  -0.001375  0.666638  0.616320  1
  S  S139  1  0.750143  0.041488  0.610463  1
  S  S140  1  0.833639  0.166659  0.609862  1
  S  S141  1  0.916719  0.291968  0.609757  1
  S  S142  1  -0.000145  0.416996  0.610321  1
  S  S143  1  0.917109  0.041904  0.610655  1
  S  S144  1  0.000085  0.167057  0.609757  1
