# generated using pymatgen
data_W49S95
_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   W49S95
_chemical_formula_sum   'W49 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
  W  W1  1  0.001304  0.750637  0.511491  1
  W  W2  1  0.083333  0.873843  0.511788  1
  W  W3  1  -0.000185  0.499901  0.500238  1
  W  W4  1  0.083333  0.624000  0.505245  1
  W  W5  1  0.165362  0.750637  0.511488  1
  W  W6  1  0.251029  0.875456  0.505014  1
  W  W7  1  0.000088  0.249940  0.498337  1
  W  W8  1  0.083333  0.375078  0.498721  1
  W  W9  1  0.166851  0.499901  0.500238  1
  W  W10  1  0.249499  0.625366  0.502013  1
  W  W11  1  0.332775  0.750195  0.501761  1
  W  W12  1  0.416946  0.874776  0.499810  1
  W  W13  1  0.000070  -0.000564  0.502198  1
  W  W14  1  0.083333  0.124633  0.499634  1
  W  W15  1  0.166578  0.249940  0.498336  1
  W  W16  1  0.250000  0.375089  0.498179  1
  W  W17  1  0.333277  0.500325  0.498631  1
  W  W18  1  0.416351  0.625254  0.499085  1
  W  W19  1  0.499894  0.749842  0.498489  1
  W  W20  1  0.583334  0.874686  0.498297  1
  W  W21  1  0.166597  -0.000563  0.502198  1
  W  W22  1  0.249780  0.124834  0.498863  1
  W  W23  1  0.333201  0.249974  0.497654  1
  W  W24  1  0.416574  0.375215  0.497417  1
  W  W25  1  0.499941  0.500308  0.497695  1
  W  W26  1  0.583333  0.625135  0.498027  1
  W  W27  1  0.666774  0.749842  0.498489  1
  W  W28  1  0.749721  0.874776  0.499810  1
  W  W29  1  0.333396  0.000115  0.500002  1
  W  W30  1  0.416551  0.124924  0.497961  1
  W  W31  1  0.499930  0.250033  0.497193  1
  W  W32  1  0.583333  0.375241  0.497137  1
  W  W33  1  0.666725  0.500308  0.497695  1
  W  W34  1  0.750315  0.625253  0.499085  1
  W  W35  1  0.833892  0.750195  0.501762  1
  W  W36  1  0.915638  0.875456  0.505015  1
  W  W37  1  0.499973  -0.000252  0.498385  1
  W  W38  1  0.583333  0.124828  0.497581  1
  W  W39  1  0.666736  0.250033  0.497194  1
  W  W40  1  0.750093  0.375215  0.497418  1
  W  W41  1  0.833389  0.500324  0.498632  1
  W  W42  1  0.917168  0.625366  0.502014  1
  W  W43  1  0.666694  -0.000252  0.498385  1
  W  W44  1  0.750116  0.124924  0.497961  1
  W  W45  1  0.833465  0.249974  0.497656  1
  W  W46  1  0.916666  0.375089  0.498180  1
  W  W47  1  0.833272  0.000115  0.500002  1
  W  W48  1  0.916887  0.124834  0.498863  1
  W  W49  1  0.083331  0.791982  0.388237  1
  S  S50  1  0.165844  0.913566  0.394254  1
  S  S51  1  0.083333  0.542373  0.391117  1
  S  S52  1  0.163900  0.668787  0.394261  1
  S  S53  1  0.246389  0.792638  0.394001  1
  S  S54  1  0.332630  0.916239  0.390782  1
  S  S55  1  0.083333  0.291790  0.387773  1
  S  S56  1  0.166504  0.417244  0.388223  1
  S  S57  1  0.249246  0.542874  0.389502  1
  S  S58  1  0.331924  0.667338  0.390070  1
  S  S59  1  0.415303  0.791455  0.389133  1
  S  S60  1  0.499625  0.916192  0.387888  1
  S  S61  1  0.083334  0.040326  0.390513  1
  S  S62  1  0.166291  0.166115  0.388222  1
  S  S63  1  0.249653  0.291716  0.387391  1
  S  S64  1  0.332939  0.417248  0.387396  1
  S  S65  1  0.416140  0.542308  0.387695  1
  S  S66  1  0.499457  0.666741  0.387636  1
  S  S67  1  0.583333  0.791376  0.387516  1
  S  S68  1  0.667042  0.916191  0.387888  1
  S  S69  1  0.249103  0.040565  0.389580  1
  S  S70  1  0.332815  0.166231  0.387501  1
  S  S71  1  0.416371  0.291741  0.386876  1
  S  S72  1  0.499818  0.417087  0.386834  1
  S  S73  1  0.583334  0.542062  0.387044  1
  S  S74  1  0.667209  0.666740  0.387636  1
  S  S75  1  0.751364  0.791455  0.389134  1
  S  S76  1  0.834037  0.916238  0.390781  1
  S  S77  1  0.416183  0.041171  0.387962  1
  S  S78  1  0.499813  0.166362  0.387014  1
  S  S79  1  0.583334  0.291750  0.386718  1
  S  S80  1  0.666849  0.417086  0.386834  1
  S  S81  1  0.750527  0.542308  0.387696  1
  S  S82  1  0.834743  0.667338  0.390071  1
  S  S83  1  0.920278  0.792638  0.394002  1
  S  S84  1  0.000823  0.913566  0.394254  1
  S  S85  1  0.583334  0.041126  0.387422  1
  S  S86  1  0.666853  0.166362  0.387014  1
  S  S87  1  0.750295  0.291740  0.386877  1
  S  S88  1  0.833727  0.417248  0.387396  1
  S  S89  1  0.917421  0.542874  0.389503  1
  S  S90  1  0.002766  0.668787  0.394262  1
  S  S91  1  0.750484  0.041171  0.387962  1
  S  S92  1  0.833851  0.166231  0.387501  1
  S  S93  1  0.917013  0.291717  0.387392  1
  S  S94  1  0.000162  0.417244  0.388223  1
  S  S95  1  0.917565  0.040565  0.389580  1
  S  S96  1  0.000376  0.166115  0.388221  1
  S  S97  1  0.083334  0.791659  0.627632  1
  S  S98  1  0.169740  0.918044  0.617017  1
  S  S99  1  0.083333  0.539273  0.612590  1
  S  S100  1  0.166650  0.663786  0.616949  1
  S  S101  1  0.252958  0.793099  0.616736  1
  S  S102  1  0.335857  0.917738  0.612233  1
  S  S103  1  0.083334  0.291577  0.609057  1
  S  S104  1  0.166957  0.416016  0.609749  1
  S  S105  1  0.250632  0.541119  0.610927  1
  S  S106  1  0.333815  0.666521  0.611576  1
  S  S107  1  0.417637  0.791413  0.610625  1
  S  S108  1  0.500700  0.916602  0.609555  1
  S  S109  1  0.083334  0.042000  0.611965  1
  S  S110  1  0.166743  0.166845  0.609608  1
  S  S111  1  0.250142  0.291621  0.608582  1
  S  S112  1  0.333541  0.416637  0.608629  1
  S  S113  1  0.416912  0.541667  0.609155  1
  S  S114  1  0.500222  0.666610  0.609247  1
  S  S115  1  0.583334  0.791426  0.609090  1
  S  S116  1  0.665967  0.916602  0.609555  1
  S  S117  1  0.250436  0.042319  0.610959  1
  S  S118  1  0.333452  0.166840  0.608698  1
  S  S119  1  0.416709  0.291776  0.607853  1
  S  S120  1  0.500044  0.416798  0.607901  1
  S  S121  1  0.583333  0.541758  0.608436  1
  S  S122  1  0.666444  0.666610  0.609247  1
  S  S123  1  0.749029  0.791413  0.610625  1
  S  S124  1  0.830811  0.917738  0.612233  1
  S  S125  1  0.417282  0.042081  0.609450  1
  S  S126  1  0.500086  0.166799  0.608027  1
  S  S127  1  0.583333  0.291806  0.607555  1
  S  S128  1  0.666623  0.416797  0.607901  1
  S  S129  1  0.749754  0.541667  0.609156  1
  S  S130  1  0.832851  0.666521  0.611577  1
  S  S131  1  0.913708  0.793099  0.616737  1
  S  S132  1  -0.003073  0.918044  0.617017  1
  S  S133  1  0.583334  0.041680  0.608657  1
  S  S134  1  0.666580  0.166798  0.608027  1
  S  S135  1  0.749957  0.291777  0.607854  1
  S  S136  1  0.833126  0.416637  0.608630  1
  S  S137  1  0.916035  0.541119  0.610928  1
  S  S138  1  0.000017  0.663785  0.616950  1
  S  S139  1  0.749385  0.042081  0.609450  1
  S  S140  1  0.833216  0.166839  0.608699  1
  S  S141  1  0.916524  0.291621  0.608583  1
  S  S142  1  -0.000291  0.416016  0.609749  1
  S  S143  1  0.916231  0.042319  0.610958  1
  S  S144  1  -0.000077  0.166845  0.609608  1
