# generated using pymatgen
data_SiW48S95
_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   SiW48S95
_chemical_formula_sum   'Si1 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
  Si  Si1  1  0.083335  0.794357  0.383418  1
  W  W2  1  0.000342  0.747763  0.501506  1
  W  W3  1  0.083332  0.877042  0.500014  1
  W  W4  1  -0.000181  0.499558  0.500153  1
  W  W5  1  0.083334  0.624998  0.500896  1
  W  W6  1  0.166324  0.747763  0.501505  1
  W  W7  1  0.249646  0.875614  0.499717  1
  W  W8  1  -0.000030  0.250039  0.500020  1
  W  W9  1  0.083333  0.374902  0.499995  1
  W  W10  1  0.166847  0.499558  0.500153  1
  W  W11  1  0.249862  0.624559  0.500324  1
  W  W12  1  0.333259  0.750093  0.499894  1
  W  W13  1  0.416689  0.874933  0.499719  1
  W  W14  1  -0.000205  0.000586  0.500408  1
  W  W15  1  0.083333  0.125269  0.500233  1
  W  W16  1  0.166697  0.250039  0.500020  1
  W  W17  1  0.250050  0.374884  0.499944  1
  W  W18  1  0.333474  0.499838  0.499943  1
  W  W19  1  0.416666  0.624889  0.499957  1
  W  W20  1  0.499923  0.750042  0.499793  1
  W  W21  1  0.583333  0.875033  0.499821  1
  W  W22  1  0.166872  0.000586  0.500407  1
  W  W23  1  0.250164  0.125234  0.500080  1
  W  W24  1  0.333428  0.250054  0.499968  1
  W  W25  1  0.416739  0.374927  0.499940  1
  W  W26  1  0.500010  0.499960  0.499976  1
  W  W27  1  0.583333  0.625029  0.499930  1
  W  W28  1  0.666744  0.750042  0.499793  1
  W  W29  1  0.749977  0.874933  0.499720  1
  W  W30  1  0.333524  0.000175  0.499946  1
  W  W31  1  0.416740  0.125051  0.499981  1
  W  W32  1  0.500028  0.250014  0.499980  1
  W  W33  1  0.583333  0.375012  0.499985  1
  W  W34  1  0.666656  0.499960  0.499976  1
  W  W35  1  0.750001  0.624889  0.499957  1
  W  W36  1  0.833408  0.750093  0.499895  1
  W  W37  1  0.917021  0.875614  0.499718  1
  W  W38  1  0.500027  0.000052  0.499892  1
  W  W39  1  0.583333  0.125064  0.499974  1
  W  W40  1  0.666638  0.250014  0.499980  1
  W  W41  1  0.749927  0.374927  0.499940  1
  W  W42  1  0.833193  0.499838  0.499942  1
  W  W43  1  0.916805  0.624559  0.500324  1
  W  W44  1  0.666640  0.000052  0.499892  1
  W  W45  1  0.749927  0.125051  0.499981  1
  W  W46  1  0.833238  0.250054  0.499968  1
  W  W47  1  0.916616  0.374884  0.499944  1
  W  W48  1  0.833142  0.000175  0.499946  1
  W  W49  1  0.916503  0.125235  0.500081  1
  S  S50  1  0.166965  0.917644  0.388703  1
  S  S51  1  0.083333  0.541551  0.389919  1
  S  S52  1  0.166094  0.665907  0.389213  1
  S  S53  1  0.248592  0.791426  0.390072  1
  S  S54  1  0.333336  0.916781  0.389139  1
  S  S55  1  0.083333  0.291633  0.389230  1
  S  S56  1  0.166675  0.416467  0.389167  1
  S  S57  1  0.250003  0.541341  0.389330  1
  S  S58  1  0.333177  0.666552  0.389423  1
  S  S59  1  0.416513  0.791635  0.388925  1
  S  S60  1  0.500021  0.916727  0.389081  1
  S  S61  1  0.083333  0.042082  0.389600  1
  S  S62  1  0.166701  0.166746  0.389338  1
  S  S63  1  0.250031  0.291605  0.389186  1
  S  S64  1  0.333410  0.416543  0.389173  1
  S  S65  1  0.416717  0.541600  0.389160  1
  S  S66  1  0.499950  0.666635  0.389204  1
  S  S67  1  0.583333  0.791679  0.389101  1
  S  S68  1  0.666646  0.916727  0.389081  1
  S  S69  1  0.250178  0.041952  0.389336  1
  S  S70  1  0.333437  0.166757  0.389223  1
  S  S71  1  0.416741  0.291646  0.389169  1
  S  S72  1  0.500026  0.416639  0.389200  1
  S  S73  1  0.583333  0.541662  0.389251  1
  S  S74  1  0.666717  0.666635  0.389203  1
  S  S75  1  0.750154  0.791635  0.388926  1
  S  S76  1  0.833331  0.916781  0.389140  1
  S  S77  1  0.416766  0.041760  0.389118  1
  S  S78  1  0.500022  0.166711  0.389209  1
  S  S79  1  0.583333  0.291686  0.389231  1
  S  S80  1  0.666641  0.416639  0.389200  1
  S  S81  1  0.749950  0.541601  0.389160  1
  S  S82  1  0.833490  0.666553  0.389422  1
  S  S83  1  0.918075  0.791427  0.390073  1
  S  S84  1  -0.000299  0.917645  0.388703  1
  S  S85  1  0.583333  0.041754  0.389180  1
  S  S86  1  0.666644  0.166711  0.389209  1
  S  S87  1  0.749926  0.291646  0.389169  1
  S  S88  1  0.833256  0.416543  0.389173  1
  S  S89  1  0.916664  0.541342  0.389330  1
  S  S90  1  0.000573  0.665909  0.389214  1
  S  S91  1  0.749901  0.041760  0.389118  1
  S  S92  1  0.833229  0.166757  0.389223  1
  S  S93  1  0.916635  0.291605  0.389186  1
  S  S94  1  -0.000009  0.416467  0.389167  1
  S  S95  1  0.916489  0.041953  0.389337  1
  S  S96  1  -0.000034  0.166746  0.389338  1
  S  S97  1  0.083334  0.792065  0.609450  1
  S  S98  1  0.167796  0.917315  0.611403  1
  S  S99  1  0.083333  0.541058  0.610883  1
  S  S100  1  0.166979  0.665332  0.612771  1
  S  S101  1  0.249893  0.791818  0.610766  1
  S  S102  1  0.333381  0.916640  0.610343  1
  S  S103  1  0.083333  0.291643  0.610767  1
  S  S104  1  0.166747  0.416358  0.610874  1
  S  S105  1  0.250225  0.541172  0.610912  1
  S  S106  1  0.333346  0.666700  0.610541  1
  S  S107  1  0.416581  0.791690  0.610574  1
  S  S108  1  0.499965  0.916642  0.610544  1
  S  S109  1  0.083333  0.042039  0.611094  1
  S  S110  1  0.166777  0.166824  0.610904  1
  S  S111  1  0.250066  0.291639  0.610751  1
  S  S112  1  0.333421  0.416533  0.610685  1
  S  S113  1  0.416729  0.541616  0.610757  1
  S  S114  1  0.499958  0.666705  0.610624  1
  S  S115  1  0.583333  0.791670  0.610519  1
  S  S116  1  0.666701  0.916642  0.610544  1
  S  S117  1  0.250403  0.042014  0.610903  1
  S  S118  1  0.333498  0.166806  0.610805  1
  S  S119  1  0.416737  0.291666  0.610763  1
  S  S120  1  0.500008  0.416635  0.610743  1
  S  S121  1  0.583333  0.541684  0.610692  1
  S  S122  1  0.666709  0.666705  0.610624  1
  S  S123  1  0.750085  0.791690  0.610575  1
  S  S124  1  0.833285  0.916640  0.610345  1
  S  S125  1  0.416805  0.041715  0.610762  1
  S  S126  1  0.500034  0.166704  0.610759  1
  S  S127  1  0.583333  0.291688  0.610748  1
  S  S128  1  0.666659  0.416635  0.610743  1
  S  S129  1  0.749938  0.541616  0.610756  1
  S  S130  1  0.833321  0.666700  0.610541  1
  S  S131  1  0.916773  0.791818  0.610767  1
  S  S132  1  -0.001130  0.917316  0.611404  1
  S  S133  1  0.583333  0.041695  0.610675  1
  S  S134  1  0.666632  0.166704  0.610759  1
  S  S135  1  0.749929  0.291666  0.610763  1
  S  S136  1  0.833245  0.416534  0.610685  1
  S  S137  1  0.916442  0.541172  0.610912  1
  S  S138  1  -0.000312  0.665332  0.612771  1
  S  S139  1  0.749861  0.041715  0.610762  1
  S  S140  1  0.833168  0.166806  0.610805  1
  S  S141  1  0.916600  0.291640  0.610751  1
  S  S142  1  -0.000080  0.416359  0.610874  1
  S  S143  1  0.916263  0.042015  0.610903  1
  S  S144  1  -0.000111  0.166825  0.610904  1
