# 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  0.791692  0.358494  1
  W  W2  1  -0.000347  0.749849  0.507759  1
  W  W3  1  0.083333  0.875326  0.507751  1
  W  W4  1  -0.000048  0.500139  0.500227  1
  W  W5  1  0.083333  0.625781  0.502950  1
  W  W6  1  0.167014  0.749849  0.507759  1
  W  W7  1  0.249265  0.874608  0.502792  1
  W  W8  1  0.000002  0.249925  0.499174  1
  W  W9  1  0.083333  0.375037  0.499451  1
  W  W10  1  0.166714  0.500139  0.500227  1
  W  W11  1  0.249568  0.625346  0.500896  1
  W  W12  1  0.332807  0.750176  0.500702  1
  W  W13  1  0.416588  0.874885  0.499932  1
  W  W14  1  0.000099  -0.000526  0.500877  1
  W  W15  1  0.083333  0.124842  0.499401  1
  W  W16  1  0.166665  0.249926  0.499174  1
  W  W17  1  0.249961  0.375032  0.499349  1
  W  W18  1  0.333171  0.500201  0.499366  1
  W  W19  1  0.416560  0.625098  0.499208  1
  W  W20  1  0.499803  0.750054  0.498865  1
  W  W21  1  0.583333  0.875005  0.499125  1
  W  W22  1  0.166568  -0.000526  0.500877  1
  W  W23  1  0.249914  0.124765  0.499328  1
  W  W24  1  0.333301  0.249959  0.499314  1
  W  W25  1  0.416631  0.375063  0.499333  1
  W  W26  1  0.499959  0.500075  0.499053  1
  W  W27  1  0.583333  0.625101  0.498691  1
  W  W28  1  0.666863  0.750054  0.498865  1
  W  W29  1  0.750078  0.874885  0.499932  1
  W  W30  1  0.333193  -0.000057  0.500129  1
  W  W31  1  0.416646  0.124942  0.499493  1
  W  W32  1  0.499991  0.250012  0.499548  1
  W  W33  1  0.583333  0.375054  0.499363  1
  W  W34  1  0.666708  0.500075  0.499053  1
  W  W35  1  0.750107  0.625098  0.499208  1
  W  W36  1  0.833859  0.750176  0.500702  1
  W  W37  1  0.917401  0.874608  0.502792  1
  W  W38  1  0.499949  -0.000058  0.499557  1
  W  W39  1  0.583333  0.124987  0.499635  1
  W  W40  1  0.666676  0.250012  0.499548  1
  W  W41  1  0.750035  0.375063  0.499332  1
  W  W42  1  0.833495  0.500201  0.499366  1
  W  W43  1  0.917098  0.625346  0.500896  1
  W  W44  1  0.666717  -0.000058  0.499557  1
  W  W45  1  0.750021  0.124942  0.499493  1
  W  W46  1  0.833365  0.249959  0.499314  1
  W  W47  1  0.916706  0.375031  0.499349  1
  W  W48  1  0.833474  -0.000057  0.500129  1
  W  W49  1  0.916752  0.124765  0.499328  1
  S  S50  1  0.165201  0.914005  0.391842  1
  S  S51  1  0.083333  0.542792  0.390770  1
  S  S52  1  0.164730  0.669093  0.391921  1
  S  S53  1  0.246585  0.791898  0.391781  1
  S  S54  1  0.332204  0.916121  0.390566  1
  S  S55  1  0.083333  0.291719  0.388532  1
  S  S56  1  0.166590  0.417031  0.388937  1
  S  S57  1  0.249457  0.542381  0.389328  1
  S  S58  1  0.332552  0.667015  0.389579  1
  S  S59  1  0.415662  0.791737  0.388969  1
  S  S60  1  0.499654  0.916624  0.388756  1
  S  S61  1  0.083333  0.040906  0.389695  1
  S  S62  1  0.166646  0.166421  0.388540  1
  S  S63  1  0.250011  0.291680  0.388548  1
  S  S64  1  0.333222  0.416828  0.388654  1
  S  S65  1  0.416412  0.541781  0.388461  1
  S  S66  1  0.499717  0.666764  0.388121  1
  S  S67  1  0.583333  0.791752  0.388240  1
  S  S68  1  0.667013  0.916624  0.388756  1
  S  S69  1  0.249562  0.040894  0.389262  1
  S  S70  1  0.333297  0.166488  0.388666  1
  S  S71  1  0.416696  0.291643  0.388706  1
  S  S72  1  0.499973  0.416631  0.388526  1
  S  S73  1  0.583333  0.541645  0.388190  1
  S  S74  1  0.666950  0.666764  0.388121  1
  S  S75  1  0.751005  0.791737  0.388969  1
  S  S76  1  0.834463  0.916121  0.390566  1
  S  S77  1  0.416411  0.041457  0.388983  1
  S  S78  1  0.500022  0.166632  0.388861  1
  S  S79  1  0.583333  0.291634  0.388795  1
  S  S80  1  0.666693  0.416631  0.388526  1
  S  S81  1  0.750254  0.541781  0.388461  1
  S  S82  1  0.834114  0.667015  0.389579  1
  S  S83  1  0.920082  0.791898  0.391781  1
  S  S84  1  0.001466  0.914005  0.391842  1
  S  S85  1  0.583333  0.041630  0.388891  1
  S  S86  1  0.666645  0.166631  0.388861  1
  S  S87  1  0.749971  0.291642  0.388706  1
  S  S88  1  0.833444  0.416828  0.388653  1
  S  S89  1  0.917210  0.542381  0.389329  1
  S  S90  1  0.001937  0.669093  0.391921  1
  S  S91  1  0.750255  0.041457  0.388983  1
  S  S92  1  0.833370  0.166488  0.388666  1
  S  S93  1  0.916655  0.291679  0.388547  1
  S  S94  1  0.000076  0.417031  0.388937  1
  S  S95  1  0.917105  0.040894  0.389262  1
  S  S96  1  0.000021  0.166421  0.388540  1
  S  S97  1  0.083333  0.791668  0.616422  1
  S  S98  1  0.167723  0.917605  0.615045  1
  S  S99  1  0.083333  0.541165  0.611535  1
  S  S100  1  0.167168  0.665436  0.615114  1
  S  S101  1  0.251571  0.791930  0.614996  1
  S  S102  1  0.333919  0.916860  0.611357  1
  S  S103  1  0.083333  0.291546  0.609924  1
  S  S104  1  0.166723  0.416468  0.610355  1
  S  S105  1  0.250261  0.541610  0.610824  1
  S  S106  1  0.333655  0.666588  0.610674  1
  S  S107  1  0.416991  0.791483  0.610461  1
  S  S108  1  0.500215  0.916578  0.610206  1
  S  S109  1  0.083333  0.041859  0.610773  1
  S  S110  1  0.166656  0.166628  0.609940  1
  S  S111  1  0.249954  0.291609  0.609974  1
  S  S112  1  0.333310  0.416755  0.609999  1
  S  S113  1  0.416736  0.541763  0.609865  1
  S  S114  1  0.500095  0.666728  0.609539  1
  S  S115  1  0.583333  0.791545  0.609487  1
  S  S116  1  0.666452  0.916578  0.610206  1
  S  S117  1  0.249978  0.041847  0.610752  1
  S  S118  1  0.333213  0.166622  0.610021  1
  S  S119  1  0.416576  0.291717  0.610144  1
  S  S120  1  0.499984  0.416819  0.609983  1
  S  S121  1  0.583333  0.541851  0.609592  1
  S  S122  1  0.666572  0.666728  0.609539  1
  S  S123  1  0.749676  0.791483  0.610461  1
  S  S124  1  0.832748  0.916860  0.611357  1
  S  S125  1  0.416774  0.041735  0.610411  1
  S  S126  1  0.499948  0.166671  0.610310  1
  S  S127  1  0.583333  0.291761  0.610256  1
  S  S128  1  0.666683  0.416819  0.609983  1
  S  S129  1  0.749930  0.541763  0.609865  1
  S  S130  1  0.833011  0.666587  0.610674  1
  S  S131  1  0.915095  0.791929  0.614996  1
  S  S132  1  -0.001056  0.917605  0.615045  1
  S  S133  1  0.583333  0.041609  0.610283  1
  S  S134  1  0.666719  0.166671  0.610310  1
  S  S135  1  0.750091  0.291717  0.610144  1
  S  S136  1  0.833356  0.416754  0.609999  1
  S  S137  1  0.916406  0.541610  0.610824  1
  S  S138  1  -0.000501  0.665436  0.615114  1
  S  S139  1  0.749893  0.041735  0.610411  1
  S  S140  1  0.833453  0.166623  0.610021  1
  S  S141  1  0.916713  0.291609  0.609973  1
  S  S142  1  -0.000056  0.416468  0.610355  1
  S  S143  1  0.916689  0.041847  0.610753  1
  S  S144  1  0.000011  0.166627  0.609939  1
