# generated using pymatgen
data_MgW47S96
_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   MgW47S96
_chemical_formula_sum   'Mg1 W47 S96'
_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  -0.000009  0.750507  0.500000  1
  W  W2  1  0.088789  0.876653  0.500000  1
  W  W3  1  0.000010  0.497642  0.500000  1
  W  W4  1  0.083073  0.621775  0.500000  1
  W  W5  1  0.170255  0.751046  0.500000  1
  W  W6  1  0.252146  0.876368  0.500000  1
  W  W7  1  -0.000001  0.249288  0.500000  1
  W  W8  1  0.083441  0.373795  0.500000  1
  W  W9  1  0.167328  0.498342  0.500000  1
  W  W10  1  0.249773  0.624774  0.500000  1
  W  W11  1  0.334839  0.750321  0.500000  1
  W  W12  1  0.417328  0.875574  0.500000  1
  W  W13  1  -0.000015  -0.000480  0.500000  1
  W  W14  1  0.083484  0.124682  0.500000  1
  W  W15  1  0.166863  0.249528  0.500000  1
  W  W16  1  0.250283  0.374316  0.500000  1
  W  W17  1  0.333373  0.499838  0.500000  1
  W  W18  1  0.416735  0.625019  0.500000  1
  W  W19  1  0.500005  0.750241  0.500000  1
  W  W20  1  0.582675  0.875573  0.500000  1
  W  W21  1  0.167905  0.001313  0.500000  1
  W  W22  1  0.250590  0.125546  0.500000  1
  W  W23  1  0.333641  0.250092  0.500000  1
  W  W24  1  0.416764  0.375054  0.500000  1
  W  W25  1  0.500001  0.499993  0.500000  1
  W  W26  1  0.583259  0.625014  0.500001  1
  W  W27  1  0.665164  0.750325  0.500000  1
  W  W28  1  0.747857  0.876373  0.500000  1
  W  W29  1  0.334250  0.000818  0.500000  1
  W  W30  1  0.416923  0.125521  0.500000  1
  W  W31  1  0.500000  0.250311  0.500000  1
  W  W32  1  0.583236  0.375050  0.500000  1
  W  W33  1  0.666619  0.499835  0.500001  1
  W  W34  1  0.750201  0.624774  0.500000  1
  W  W35  1  0.829840  0.750912  0.500000  1
  W  W36  1  0.911179  0.876589  0.500000  1
  W  W37  1  0.499999  0.000671  0.500000  1
  W  W38  1  0.583078  0.125520  0.500000  1
  W  W39  1  0.666359  0.250093  0.500000  1
  W  W40  1  0.749724  0.374321  0.500000  1
  W  W41  1  0.832684  0.498340  0.500000  1
  W  W42  1  0.916757  0.621901  0.500000  1
  W  W43  1  0.665745  0.000812  0.500000  1
  W  W44  1  0.749407  0.125546  0.500001  1
  W  W45  1  0.833139  0.249526  0.500000  1
  W  W46  1  0.916552  0.373797  0.500000  1
  W  W47  1  0.832094  0.001317  0.500000  1
  W  W48  1  0.916516  0.124678  0.500000  1
  S  S49  1  0.089890  0.795425  0.388835  1
  S  S50  1  0.169872  0.918982  0.388521  1
  S  S51  1  0.083960  0.538797  0.389182  1
  S  S52  1  0.166112  0.666981  0.390227  1
  S  S53  1  0.252807  0.792615  0.389212  1
  S  S54  1  0.334778  0.917648  0.388879  1
  S  S55  1  0.083408  0.290763  0.389145  1
  S  S56  1  0.166951  0.415363  0.389096  1
  S  S57  1  0.250046  0.541320  0.389259  1
  S  S58  1  0.333344  0.666582  0.389397  1
  S  S59  1  0.417413  0.792117  0.388979  1
  S  S60  1  0.500000  0.917370  0.389033  1
  S  S61  1  0.083286  0.041441  0.389250  1
  S  S62  1  0.166804  0.166429  0.389166  1
  S  S63  1  0.250203  0.291241  0.389135  1
  S  S64  1  0.333405  0.416514  0.389252  1
  S  S65  1  0.416676  0.541649  0.389305  1
  S  S66  1  0.499999  0.666712  0.389267  1
  S  S67  1  0.582598  0.792118  0.388975  1
  S  S68  1  0.665223  0.917642  0.388877  1
  S  S69  1  0.251039  0.042639  0.389061  1
  S  S70  1  0.333748  0.167065  0.389052  1
  S  S71  1  0.416784  0.291880  0.389141  1
  S  S72  1  0.500001  0.416759  0.389202  1
  S  S73  1  0.583322  0.541648  0.389300  1
  S  S74  1  0.666634  0.666589  0.389394  1
  S  S75  1  0.747246  0.792586  0.389248  1
  S  S76  1  0.830119  0.918985  0.388519  1
  S  S77  1  0.417096  0.042396  0.388991  1
  S  S78  1  0.500000  0.167164  0.389093  1
  S  S79  1  0.583216  0.291879  0.389139  1
  S  S80  1  0.666596  0.416512  0.389253  1
  S  S81  1  0.749949  0.541310  0.389265  1
  S  S82  1  0.833806  0.666928  0.390137  1
  S  S83  1  0.910202  0.795412  0.388881  1
  S  S84  1  0.000009  0.914833  0.391399  1
  S  S85  1  0.582902  0.042395  0.388991  1
  S  S86  1  0.666251  0.167066  0.389051  1
  S  S87  1  0.749801  0.291244  0.389138  1
  S  S88  1  0.833054  0.415370  0.389088  1
  S  S89  1  0.916039  0.538855  0.389223  1
  S  S90  1  0.000041  0.661021  0.389561  1
  S  S91  1  0.748956  0.042639  0.389064  1
  S  S92  1  0.833196  0.166428  0.389167  1
  S  S93  1  0.916590  0.290764  0.389146  1
  S  S94  1  -0.000005  0.414943  0.388951  1
  S  S95  1  0.916703  0.041444  0.389242  1
  S  S96  1  0.000000  0.166128  0.389264  1
  S  S97  1  0.089890  0.795425  0.611165  1
  S  S98  1  0.169872  0.918982  0.611478  1
  S  S99  1  0.083960  0.538797  0.610818  1
  S  S100  1  0.166112  0.666981  0.609773  1
  S  S101  1  0.252807  0.792615  0.610788  1
  S  S102  1  0.334778  0.917648  0.611121  1
  S  S103  1  0.083408  0.290763  0.610854  1
  S  S104  1  0.166951  0.415363  0.610904  1
  S  S105  1  0.250046  0.541320  0.610741  1
  S  S106  1  0.333344  0.666582  0.610603  1
  S  S107  1  0.417414  0.792117  0.611020  1
  S  S108  1  0.500001  0.917370  0.610967  1
  S  S109  1  0.083286  0.041441  0.610749  1
  S  S110  1  0.166804  0.166429  0.610834  1
  S  S111  1  0.250203  0.291241  0.610865  1
  S  S112  1  0.333405  0.416514  0.610748  1
  S  S113  1  0.416676  0.541649  0.610694  1
  S  S114  1  0.499999  0.666712  0.610733  1
  S  S115  1  0.582598  0.792118  0.611025  1
  S  S116  1  0.665223  0.917642  0.611123  1
  S  S117  1  0.251039  0.042639  0.610938  1
  S  S118  1  0.333748  0.167065  0.610948  1
  S  S119  1  0.416784  0.291880  0.610859  1
  S  S120  1  0.500001  0.416759  0.610798  1
  S  S121  1  0.583322  0.541648  0.610699  1
  S  S122  1  0.666634  0.666590  0.610606  1
  S  S123  1  0.747246  0.792586  0.610752  1
  S  S124  1  0.830119  0.918985  0.611481  1
  S  S125  1  0.417096  0.042396  0.611009  1
  S  S126  1  0.500000  0.167164  0.610906  1
  S  S127  1  0.583216  0.291879  0.610860  1
  S  S128  1  0.666596  0.416512  0.610747  1
  S  S129  1  0.749949  0.541310  0.610734  1
  S  S130  1  0.833806  0.666928  0.609862  1
  S  S131  1  0.910202  0.795412  0.611119  1
  S  S132  1  0.000009  0.914833  0.608601  1
  S  S133  1  0.582902  0.042395  0.611008  1
  S  S134  1  0.666251  0.167066  0.610948  1
  S  S135  1  0.749801  0.291244  0.610862  1
  S  S136  1  0.833054  0.415370  0.610911  1
  S  S137  1  0.916039  0.538855  0.610777  1
  S  S138  1  0.000041  0.661021  0.610438  1
  S  S139  1  0.748956  0.042639  0.610936  1
  S  S140  1  0.833196  0.166428  0.610833  1
  S  S141  1  0.916590  0.290764  0.610854  1
  S  S142  1  -0.000004  0.414942  0.611048  1
  S  S143  1  0.916703  0.041444  0.610758  1
  S  S144  1  0.000000  0.166128  0.610735  1
