# generated using pymatgen
data_PbW48S95
_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   PbW48S95
_chemical_formula_sum   'Pb1 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
  Pb  Pb1  1  0.083333  0.791775  0.313427  1
  W  W2  1  0.002817  0.751546  0.509489  1
  W  W3  1  0.083333  0.872159  0.509445  1
  W  W4  1  0.000055  0.501141  0.500662  1
  W  W5  1  0.083333  0.627325  0.504438  1
  W  W6  1  0.163849  0.751546  0.509490  1
  W  W7  1  0.247985  0.873941  0.504251  1
  W  W8  1  0.000100  0.250154  0.499193  1
  W  W9  1  0.083333  0.375733  0.499728  1
  W  W10  1  0.166612  0.501141  0.500662  1
  W  W11  1  0.249505  0.626172  0.500780  1
  W  W12  1  0.332212  0.749932  0.500593  1
  W  W13  1  0.415999  0.874408  0.500413  1
  W  W14  1  0.000720  -0.000925  0.500724  1
  W  W15  1  0.083333  0.124753  0.499228  1
  W  W16  1  0.166566  0.250154  0.499193  1
  W  W17  1  0.249838  0.375526  0.499457  1
  W  W18  1  0.333047  0.500750  0.499334  1
  W  W19  1  0.416447  0.625235  0.498999  1
  W  W20  1  0.499683  0.749821  0.498957  1
  W  W21  1  0.583333  0.874499  0.499512  1
  W  W22  1  0.165947  -0.000925  0.500724  1
  W  W23  1  0.249517  0.124487  0.499342  1
  W  W24  1  0.333045  0.249899  0.499295  1
  W  W25  1  0.416461  0.375249  0.499222  1
  W  W26  1  0.499926  0.500250  0.498813  1
  W  W27  1  0.583333  0.625184  0.498530  1
  W  W28  1  0.666984  0.749821  0.498957  1
  W  W29  1  0.750668  0.874408  0.500412  1
  W  W30  1  0.332534  -0.000660  0.500564  1
  W  W31  1  0.416305  0.124502  0.499676  1
  W  W32  1  0.499858  0.249762  0.499499  1
  W  W33  1  0.583333  0.375072  0.499163  1
  W  W34  1  0.666741  0.500250  0.498813  1
  W  W35  1  0.750221  0.625235  0.498999  1
  W  W36  1  0.834455  0.749932  0.500592  1
  W  W37  1  0.918681  0.873941  0.504251  1
  W  W38  1  0.499663  -0.000674  0.500061  1
  W  W39  1  0.583333  0.124413  0.499844  1
  W  W40  1  0.666809  0.249762  0.499499  1
  W  W41  1  0.750206  0.375249  0.499222  1
  W  W42  1  0.833620  0.500750  0.499334  1
  W  W43  1  0.917162  0.626172  0.500779  1
  W  W44  1  0.667004  -0.000674  0.500060  1
  W  W45  1  0.750362  0.124502  0.499676  1
  W  W46  1  0.833621  0.249899  0.499294  1
  W  W47  1  0.916828  0.375526  0.499456  1
  W  W48  1  0.834133  -0.000660  0.500564  1
  W  W49  1  0.917150  0.124487  0.499342  1
  S  S50  1  0.164466  0.912547  0.393462  1
  S  S51  1  0.083333  0.544189  0.391507  1
  S  S52  1  0.163679  0.670537  0.393570  1
  S  S53  1  0.244885  0.792073  0.393472  1
  S  S54  1  0.331236  0.915415  0.391280  1
  S  S55  1  0.083333  0.292266  0.388846  1
  S  S56  1  0.166472  0.417939  0.389410  1
  S  S57  1  0.249199  0.543051  0.389495  1
  S  S58  1  0.332451  0.667182  0.389271  1
  S  S59  1  0.415345  0.791579  0.389185  1
  S  S60  1  0.499337  0.916043  0.389344  1
  S  S61  1  0.083333  0.040787  0.389421  1
  S  S62  1  0.166580  0.166489  0.388577  1
  S  S63  1  0.249847  0.292013  0.388802  1
  S  S64  1  0.333015  0.417248  0.388832  1
  S  S65  1  0.416269  0.542003  0.388292  1
  S  S66  1  0.499678  0.666815  0.387944  1
  S  S67  1  0.583333  0.791534  0.388369  1
  S  S68  1  0.667329  0.916043  0.389344  1
  S  S69  1  0.249253  0.040412  0.389458  1
  S  S70  1  0.333029  0.166186  0.388956  1
  S  S71  1  0.416510  0.291590  0.388999  1
  S  S72  1  0.499874  0.416734  0.388595  1
  S  S73  1  0.583334  0.541812  0.388035  1
  S  S74  1  0.666989  0.666815  0.387943  1
  S  S75  1  0.751322  0.791579  0.389185  1
  S  S76  1  0.835431  0.915415  0.391279  1
  S  S77  1  0.415988  0.040734  0.389570  1
  S  S78  1  0.499863  0.166070  0.389315  1
  S  S79  1  0.583333  0.291396  0.389071  1
  S  S80  1  0.666792  0.416734  0.388595  1
  S  S81  1  0.750398  0.542003  0.388292  1
  S  S82  1  0.834216  0.667182  0.389271  1
  S  S83  1  0.921782  0.792073  0.393472  1
  S  S84  1  0.002201  0.912547  0.393462  1
  S  S85  1  0.583333  0.040853  0.389551  1
  S  S86  1  0.666803  0.166070  0.389315  1
  S  S87  1  0.750156  0.291590  0.388998  1
  S  S88  1  0.833651  0.417247  0.388831  1
  S  S89  1  0.917468  0.543051  0.389495  1
  S  S90  1  0.002988  0.670537  0.393570  1
  S  S91  1  0.750678  0.040734  0.389570  1
  S  S92  1  0.833638  0.166186  0.388954  1
  S  S93  1  0.916820  0.292013  0.388801  1
  S  S94  1  0.000195  0.417939  0.389410  1
  S  S95  1  0.917413  0.040412  0.389458  1
  S  S96  1  0.000087  0.166489  0.388577  1
  S  S97  1  0.083333  0.791744  0.622815  1
  S  S98  1  0.165845  0.917302  0.615985  1
  S  S99  1  0.083333  0.542056  0.612299  1
  S  S100  1  0.167815  0.667179  0.616098  1
  S  S101  1  0.250374  0.790700  0.615955  1
  S  S102  1  0.333369  0.916407  0.612097  1
  S  S103  1  0.083333  0.291949  0.609811  1
  S  S104  1  0.166734  0.417222  0.610497  1
  S  S105  1  0.250342  0.542509  0.611016  1
  S  S106  1  0.333622  0.666717  0.610918  1
  S  S107  1  0.416523  0.790966  0.610687  1
  S  S108  1  0.499961  0.915924  0.610610  1
  S  S109  1  0.083333  0.041764  0.610968  1
  S  S110  1  0.166482  0.166624  0.609827  1
  S  S111  1  0.249825  0.291891  0.609770  1
  S  S112  1  0.333257  0.417212  0.609829  1
  S  S113  1  0.416719  0.542030  0.609740  1
  S  S114  1  0.500021  0.666607  0.609563  1
  S  S115  1  0.583334  0.791104  0.609778  1
  S  S116  1  0.666706  0.915924  0.610609  1
  S  S117  1  0.249254  0.041473  0.610886  1
  S  S118  1  0.332848  0.166394  0.609862  1
  S  S119  1  0.416412  0.291728  0.609703  1
  S  S120  1  0.499947  0.416962  0.609520  1
  S  S121  1  0.583333  0.541956  0.609279  1
  S  S122  1  0.666645  0.666607  0.609562  1
  S  S123  1  0.750144  0.790966  0.610686  1
  S  S124  1  0.833297  0.916407  0.612096  1
  S  S125  1  0.416305  0.041219  0.610621  1
  S  S126  1  0.499770  0.166296  0.610048  1
  S  S127  1  0.583333  0.291631  0.609730  1
  S  S128  1  0.666719  0.416961  0.609520  1
  S  S129  1  0.749948  0.542030  0.609739  1
  S  S130  1  0.833045  0.666717  0.610918  1
  S  S131  1  0.916293  0.790700  0.615955  1
  S  S132  1  0.000822  0.917302  0.615985  1
  S  S133  1  0.583333  0.041000  0.610453  1
  S  S134  1  0.666897  0.166296  0.610048  1
  S  S135  1  0.750255  0.291728  0.609702  1
  S  S136  1  0.833410  0.417211  0.609829  1
  S  S137  1  0.916324  0.542509  0.611016  1
  S  S138  1  -0.001148  0.667179  0.616098  1
  S  S139  1  0.750362  0.041219  0.610621  1
  S  S140  1  0.833818  0.166394  0.609862  1
  S  S141  1  0.916841  0.291891  0.609769  1
  S  S142  1  -0.000067  0.417222  0.610497  1
  S  S143  1  0.917413  0.041473  0.610886  1
  S  S144  1  0.000184  0.166625  0.609826  1
