# generated using pymatgen
data_W48S95I
_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   W48S95I
_chemical_formula_sum   'W48 S95 I1'
_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
  W  W1  1  -0.002317  0.748858  0.491693  1
  W  W2  1  0.083333  0.877369  0.491615  1
  W  W3  1  -0.000124  0.500097  0.499934  1
  W  W4  1  0.083333  0.625145  0.496051  1
  W  W5  1  0.168983  0.748858  0.491693  1
  W  W6  1  0.249883  0.874943  0.496210  1
  W  W7  1  -0.000017  0.250257  0.501748  1
  W  W8  1  0.083333  0.375218  0.501344  1
  W  W9  1  0.166790  0.500097  0.499934  1
  W  W10  1  0.250751  0.624517  0.498316  1
  W  W11  1  0.334174  0.749675  0.498487  1
  W  W12  1  0.416697  0.874846  0.500287  1
  W  W13  1  -0.000126  0.000849  0.498103  1
  W  W14  1  0.083333  0.125430  0.500393  1
  W  W15  1  0.166684  0.250257  0.501748  1
  W  W16  1  0.250047  0.375139  0.501889  1
  W  W17  1  0.333575  0.499871  0.501399  1
  W  W18  1  0.416978  0.624809  0.500966  1
  W  W19  1  0.500194  0.749841  0.501442  1
  W  W20  1  0.583333  0.874860  0.501636  1
  W  W21  1  0.166793  0.000849  0.498103  1
  W  W22  1  0.250023  0.125294  0.501118  1
  W  W23  1  0.333333  0.250094  0.502464  1
  W  W24  1  0.416718  0.374974  0.502727  1
  W  W25  1  0.500088  0.499913  0.502463  1
  W  W26  1  0.583333  0.624880  0.502091  1
  W  W27  1  0.666472  0.749841  0.501442  1
  W  W28  1  0.749970  0.874846  0.500287  1
  W  W29  1  0.333231  0.000047  0.500097  1
  W  W30  1  0.416609  0.124951  0.502082  1
  W  W31  1  0.500008  0.249922  0.502942  1
  W  W32  1  0.583333  0.374923  0.503009  1
  W  W33  1  0.666578  0.499913  0.502463  1
  W  W34  1  0.749688  0.624809  0.500966  1
  W  W35  1  0.832492  0.749675  0.498487  1
  W  W36  1  0.916784  0.874943  0.496210  1
  W  W37  1  0.499947  -0.000147  0.501672  1
  W  W38  1  0.583333  0.124868  0.502539  1
  W  W39  1  0.666659  0.249922  0.502942  1
  W  W40  1  0.749948  0.374974  0.502727  1
  W  W41  1  0.833092  0.499871  0.501399  1
  W  W42  1  0.915916  0.624516  0.498317  1
  W  W43  1  0.666719  -0.000147  0.501672  1
  W  W44  1  0.750058  0.124951  0.502082  1
  W  W45  1  0.833334  0.250094  0.502464  1
  W  W46  1  0.916619  0.375139  0.501889  1
  W  W47  1  0.833436  0.000047  0.500096  1
  W  W48  1  0.916644  0.125293  0.501117  1
  S  S49  1  0.168857  0.919623  0.384683  1
  S  S50  1  0.083333  0.540499  0.387954  1
  S  S51  1  0.168634  0.663607  0.384721  1
  S  S52  1  0.254083  0.791755  0.384838  1
  S  S53  1  0.334598  0.917204  0.388217  1
  S  S54  1  0.083333  0.291806  0.390957  1
  S  S55  1  0.166892  0.416271  0.390389  1
  S  S56  1  0.250902  0.540482  0.389123  1
  S  S57  1  0.334916  0.665905  0.388346  1
  S  S58  1  0.418211  0.791629  0.389354  1
  S  S59  1  0.500431  0.916741  0.390573  1
  S  S60  1  0.083333  0.043200  0.387966  1
  S  S61  1  0.166919  0.167366  0.390386  1
  S  S62  1  0.250278  0.291778  0.391386  1
  S  S63  1  0.333758  0.416297  0.391314  1
  S  S64  1  0.417270  0.541187  0.390888  1
  S  S65  1  0.500552  0.666443  0.390777  1
  S  S66  1  0.583333  0.791599  0.390828  1
  S  S67  1  0.666235  0.916741  0.390573  1
  S  S68  1  0.250878  0.042878  0.389032  1
  S  S69  1  0.333718  0.167108  0.391236  1
  S  S70  1  0.416886  0.291664  0.392114  1
  S  S71  1  0.500160  0.416456  0.392091  1
  S  S72  1  0.583333  0.541421  0.391634  1
  S  S73  1  0.666115  0.666443  0.390777  1
  S  S74  1  0.748455  0.791629  0.389354  1
  S  S75  1  0.832069  0.917204  0.388216  1
  S  S76  1  0.417121  0.041988  0.390664  1
  S  S77  1  0.500147  0.166774  0.391931  1
  S  S78  1  0.583333  0.291608  0.392369  1
  S  S79  1  0.666507  0.416456  0.392091  1
  S  S80  1  0.749396  0.541187  0.390888  1
  S  S81  1  0.831751  0.665905  0.388346  1
  S  S82  1  0.912584  0.791755  0.384838  1
  S  S83  1  -0.002190  0.919623  0.384683  1
  S  S84  1  0.583333  0.041785  0.391367  1
  S  S85  1  0.666520  0.166775  0.391930  1
  S  S86  1  0.749780  0.291665  0.392114  1
  S  S87  1  0.832908  0.416297  0.391314  1
  S  S88  1  0.915764  0.540482  0.389124  1
  S  S89  1  -0.001967  0.663607  0.384721  1
  S  S90  1  0.749546  0.041988  0.390663  1
  S  S91  1  0.832949  0.167108  0.391235  1
  S  S92  1  0.916389  0.291778  0.391386  1
  S  S93  1  -0.000225  0.416270  0.390389  1
  S  S94  1  0.915789  0.042878  0.389032  1
  S  S95  1  -0.000252  0.167366  0.390386  1
  S  S96  1  0.083333  0.791717  0.596608  1
  S  S97  1  0.165306  0.915986  0.606063  1
  S  S98  1  0.083333  0.543083  0.609280  1
  S  S99  1  0.166533  0.668038  0.606108  1
  S  S100  1  0.248513  0.791060  0.606244  1
  S  S101  1  0.331911  0.915968  0.609534  1
  S  S102  1  0.083333  0.292022  0.612369  1
  S  S103  1  0.166480  0.417405  0.611800  1
  S  S104  1  0.249705  0.542227  0.610830  1
  S  S105  1  0.332844  0.666853  0.610260  1
  S  S106  1  0.416001  0.791519  0.611096  1
  S  S107  1  0.499503  0.916304  0.612020  1
  S  S108  1  0.083333  0.041350  0.609792  1
  S  S109  1  0.166462  0.166569  0.611872  1
  S  S110  1  0.249779  0.291892  0.612814  1
  S  S111  1  0.333107  0.416952  0.612837  1
  S  S112  1  0.416423  0.541894  0.612479  1
  S  S113  1  0.499744  0.666652  0.612442  1
  S  S114  1  0.583333  0.791552  0.612485  1
  S  S115  1  0.667163  0.916304  0.612020  1
  S  S116  1  0.249488  0.041275  0.610698  1
  S  S117  1  0.333036  0.166441  0.612674  1
  S  S118  1  0.416523  0.291626  0.613443  1
  S  S119  1  0.499914  0.416751  0.613507  1
  S  S120  1  0.583333  0.541761  0.613185  1
  S  S121  1  0.666922  0.666652  0.612442  1
  S  S122  1  0.750666  0.791519  0.611096  1
  S  S123  1  0.834756  0.915968  0.609533  1
  S  S124  1  0.416074  0.041132  0.612020  1
  S  S125  1  0.499820  0.166320  0.613225  1
  S  S126  1  0.583333  0.291543  0.613674  1
  S  S127  1  0.666752  0.416750  0.613507  1
  S  S128  1  0.750243  0.541894  0.612480  1
  S  S129  1  0.833822  0.666853  0.610260  1
  S  S130  1  0.918154  0.791060  0.606245  1
  S  S131  1  0.001361  0.915986  0.606064  1
  S  S132  1  0.583333  0.041186  0.612682  1
  S  S133  1  0.666847  0.166320  0.613224  1
  S  S134  1  0.750144  0.291626  0.613443  1
  S  S135  1  0.833559  0.416952  0.612837  1
  S  S136  1  0.916962  0.542227  0.610831  1
  S  S137  1  0.000134  0.668038  0.606108  1
  S  S138  1  0.750594  0.041132  0.612020  1
  S  S139  1  0.833631  0.166441  0.612673  1
  S  S140  1  0.916888  0.291891  0.612814  1
  S  S141  1  0.000186  0.417405  0.611800  1
  S  S142  1  0.917178  0.041275  0.610697  1
  S  S143  1  0.000204  0.166569  0.611872  1
  I  I144  1  0.083333  0.791671  0.348046  1
