# 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  -0.000002  0.750030  0.500000  1
  W  W2  1  0.086939  0.876866  0.500000  1
  W  W3  1  0.000001  0.497346  0.500000  1
  W  W4  1  0.083257  0.621246  0.500000  1
  W  W5  1  0.170146  0.751925  0.500000  1
  W  W6  1  0.252248  0.876361  0.500000  1
  W  W7  1  0.000002  0.249117  0.500000  1
  W  W8  1  0.083485  0.373549  0.500000  1
  W  W9  1  0.167153  0.498197  0.500000  1
  W  W10  1  0.249724  0.625103  0.500000  1
  W  W11  1  0.334866  0.750565  0.500000  1
  W  W12  1  0.417354  0.875800  0.500000  1
  W  W13  1  -0.000001  -0.000311  0.499999  1
  W  W14  1  0.083509  0.124677  0.500000  1
  W  W15  1  0.166928  0.249396  0.500001  1
  W  W16  1  0.250325  0.374233  0.500000  1
  W  W17  1  0.333323  0.499891  0.500000  1
  W  W18  1  0.416661  0.625164  0.500000  1
  W  W19  1  0.500002  0.750437  0.500000  1
  W  W20  1  0.582641  0.875803  0.500000  1
  W  W21  1  0.168096  0.001159  0.500000  1
  W  W22  1  0.250656  0.125412  0.500001  1
  W  W23  1  0.333677  0.250030  0.500000  1
  W  W24  1  0.416758  0.375062  0.500000  1
  W  W25  1  0.500004  0.500092  0.500000  1
  W  W26  1  0.583340  0.625167  0.500000  1
  W  W27  1  0.665132  0.750570  0.500000  1
  W  W28  1  0.747749  0.876365  0.500000  1
  W  W29  1  0.334292  0.000910  0.500000  1
  W  W30  1  0.416976  0.125570  0.500000  1
  W  W31  1  0.500001  0.250329  0.500000  1
  W  W32  1  0.583245  0.375062  0.500000  1
  W  W33  1  0.666682  0.499892  0.500000  1
  W  W34  1  0.750279  0.625105  0.500000  1
  W  W35  1  0.829848  0.751925  0.500000  1
  W  W36  1  0.913058  0.876869  0.500000  1
  W  W37  1  0.500000  0.000799  0.500000  1
  W  W38  1  0.583018  0.125573  0.500000  1
  W  W39  1  0.666321  0.250031  0.500000  1
  W  W40  1  0.749679  0.374234  0.500000  1
  W  W41  1  0.832854  0.498199  0.500000  1
  W  W42  1  0.916742  0.621246  0.500000  1
  W  W43  1  0.665704  0.000908  0.500000  1
  W  W44  1  0.749346  0.125414  0.500000  1
  W  W45  1  0.833071  0.249401  0.500000  1
  W  W46  1  0.916516  0.373548  0.500000  1
  W  W47  1  0.831900  0.001162  0.500000  1
  W  W48  1  0.916489  0.124676  0.500000  1
  S  S49  1  0.089661  0.794945  0.389330  1
  S  S50  1  0.169283  0.918605  0.388948  1
  S  S51  1  0.083865  0.538538  0.389047  1
  S  S52  1  0.165686  0.667155  0.390603  1
  S  S53  1  0.252982  0.792868  0.388968  1
  S  S54  1  0.334748  0.917786  0.388856  1
  S  S55  1  0.083446  0.290561  0.389135  1
  S  S56  1  0.166963  0.415243  0.389121  1
  S  S57  1  0.249930  0.541518  0.389426  1
  S  S58  1  0.333288  0.666804  0.389384  1
  S  S59  1  0.417436  0.792308  0.389005  1
  S  S60  1  0.499998  0.917539  0.388975  1
  S  S61  1  0.083482  0.041481  0.389317  1
  S  S62  1  0.166871  0.166324  0.389187  1
  S  S63  1  0.250254  0.291155  0.389148  1
  S  S64  1  0.333395  0.416550  0.389290  1
  S  S65  1  0.416625  0.541756  0.389372  1
  S  S66  1  0.500000  0.666841  0.389329  1
  S  S67  1  0.582564  0.792310  0.389005  1
  S  S68  1  0.665248  0.917790  0.388854  1
  S  S69  1  0.251047  0.042507  0.388989  1
  S  S70  1  0.333756  0.167007  0.389057  1
  S  S71  1  0.416791  0.291881  0.389152  1
  S  S72  1  0.500002  0.416815  0.389249  1
  S  S73  1  0.583381  0.541756  0.389372  1
  S  S74  1  0.666713  0.666806  0.389381  1
  S  S75  1  0.747014  0.792873  0.388966  1
  S  S76  1  0.830712  0.918608  0.388946  1
  S  S77  1  0.417127  0.042488  0.388966  1
  S  S78  1  0.500000  0.167219  0.389060  1
  S  S79  1  0.583209  0.291881  0.389152  1
  S  S80  1  0.666609  0.416551  0.389288  1
  S  S81  1  0.750076  0.541522  0.389425  1
  S  S82  1  0.834317  0.667158  0.390605  1
  S  S83  1  0.910339  0.794945  0.389330  1
  S  S84  1  -0.000002  0.915743  0.390518  1
  S  S85  1  0.582868  0.042488  0.388966  1
  S  S86  1  0.666241  0.167010  0.389056  1
  S  S87  1  0.749750  0.291158  0.389150  1
  S  S88  1  0.833041  0.415246  0.389121  1
  S  S89  1  0.916138  0.538539  0.389045  1
  S  S90  1  0.000000  0.660130  0.389426  1
  S  S91  1  0.748950  0.042509  0.388989  1
  S  S92  1  0.833127  0.166324  0.389188  1
  S  S93  1  0.916555  0.290562  0.389135  1
  S  S94  1  0.000002  0.414653  0.388961  1
  S  S95  1  0.916515  0.041483  0.389317  1
  S  S96  1  0.000001  0.166019  0.389229  1
  S  S97  1  0.089661  0.794945  0.610670  1
  S  S98  1  0.169283  0.918605  0.611052  1
  S  S99  1  0.083865  0.538538  0.610954  1
  S  S100  1  0.165686  0.667155  0.609398  1
  S  S101  1  0.252982  0.792868  0.611031  1
  S  S102  1  0.334748  0.917786  0.611143  1
  S  S103  1  0.083446  0.290561  0.610864  1
  S  S104  1  0.166963  0.415243  0.610879  1
  S  S105  1  0.249930  0.541518  0.610574  1
  S  S106  1  0.333288  0.666804  0.610616  1
  S  S107  1  0.417436  0.792308  0.610995  1
  S  S108  1  0.499998  0.917539  0.611025  1
  S  S109  1  0.083482  0.041481  0.610682  1
  S  S110  1  0.166871  0.166324  0.610812  1
  S  S111  1  0.250254  0.291155  0.610852  1
  S  S112  1  0.333395  0.416550  0.610710  1
  S  S113  1  0.416625  0.541756  0.610628  1
  S  S114  1  0.500000  0.666841  0.610671  1
  S  S115  1  0.582564  0.792310  0.610995  1
  S  S116  1  0.665248  0.917790  0.611146  1
  S  S117  1  0.251047  0.042507  0.611010  1
  S  S118  1  0.333756  0.167007  0.610943  1
  S  S119  1  0.416791  0.291881  0.610848  1
  S  S120  1  0.500002  0.416815  0.610751  1
  S  S121  1  0.583381  0.541757  0.610628  1
  S  S122  1  0.666713  0.666806  0.610619  1
  S  S123  1  0.747014  0.792873  0.611034  1
  S  S124  1  0.830712  0.918608  0.611054  1
  S  S125  1  0.417127  0.042488  0.611033  1
  S  S126  1  0.500000  0.167219  0.610940  1
  S  S127  1  0.583209  0.291881  0.610847  1
  S  S128  1  0.666609  0.416551  0.610712  1
  S  S129  1  0.750076  0.541522  0.610575  1
  S  S130  1  0.834317  0.667158  0.609395  1
  S  S131  1  0.910339  0.794945  0.610670  1
  S  S132  1  -0.000002  0.915743  0.609482  1
  S  S133  1  0.582868  0.042488  0.611033  1
  S  S134  1  0.666241  0.167010  0.610944  1
  S  S135  1  0.749750  0.291158  0.610850  1
  S  S136  1  0.833041  0.415246  0.610879  1
  S  S137  1  0.916138  0.538539  0.610955  1
  S  S138  1  0.000000  0.660130  0.610574  1
  S  S139  1  0.748950  0.042509  0.611010  1
  S  S140  1  0.833127  0.166324  0.610811  1
  S  S141  1  0.916555  0.290562  0.610865  1
  S  S142  1  0.000002  0.414653  0.611039  1
  S  S143  1  0.916515  0.041483  0.610682  1
  S  S144  1  0.000001  0.166019  0.610771  1
