# 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  0.001050  0.750479  0.511388  1
  W  W2  1  0.083333  0.874070  0.511485  1
  W  W3  1  -0.000241  0.499747  0.500219  1
  W  W4  1  0.083333  0.623798  0.505125  1
  W  W5  1  0.165617  0.750479  0.511388  1
  W  W6  1  0.251166  0.875567  0.504811  1
  W  W7  1  0.000038  0.250052  0.498394  1
  W  W8  1  0.083333  0.375024  0.498784  1
  W  W9  1  0.166908  0.499747  0.500219  1
  W  W10  1  0.249611  0.625185  0.501993  1
  W  W11  1  0.332918  0.750141  0.501696  1
  W  W12  1  0.417051  0.874834  0.499709  1
  W  W13  1  -0.000013  -0.000347  0.502110  1
  W  W14  1  0.083333  0.124869  0.499635  1
  W  W15  1  0.166630  0.250052  0.498394  1
  W  W16  1  0.250090  0.375034  0.498259  1
  W  W17  1  0.333392  0.500127  0.498716  1
  W  W18  1  0.416483  0.625071  0.499145  1
  W  W19  1  0.499973  0.749768  0.498517  1
  W  W20  1  0.583333  0.874726  0.498269  1
  W  W21  1  0.166680  -0.000346  0.502110  1
  W  W22  1  0.249900  0.125046  0.498888  1
  W  W23  1  0.333300  0.250049  0.497729  1
  W  W24  1  0.416668  0.375128  0.497522  1
  W  W25  1  0.499998  0.500133  0.497817  1
  W  W26  1  0.583333  0.624939  0.498134  1
  W  W27  1  0.666694  0.749768  0.498517  1
  W  W28  1  0.749615  0.874834  0.499710  1
  W  W29  1  0.333506  0.000285  0.499906  1
  W  W30  1  0.416641  0.125064  0.497979  1
  W  W31  1  0.499987  0.250073  0.497260  1
  W  W32  1  0.583333  0.375147  0.497247  1
  W  W33  1  0.666668  0.500133  0.497817  1
  W  W34  1  0.750182  0.625072  0.499144  1
  W  W35  1  0.833749  0.750141  0.501696  1
  W  W36  1  0.915500  0.875567  0.504811  1
  W  W37  1  0.500043  -0.000120  0.498331  1
  W  W38  1  0.583333  0.124947  0.497592  1
  W  W39  1  0.666679  0.250073  0.497260  1
  W  W40  1  0.749999  0.375128  0.497522  1
  W  W41  1  0.833275  0.500127  0.498716  1
  W  W42  1  0.917056  0.625185  0.501993  1
  W  W43  1  0.666624  -0.000120  0.498332  1
  W  W44  1  0.750025  0.125063  0.497978  1
  W  W45  1  0.833368  0.250049  0.497728  1
  W  W46  1  0.916576  0.375035  0.498258  1
  W  W47  1  0.833161  0.000284  0.499905  1
  W  W48  1  0.916767  0.125046  0.498887  1
  W  W49  1  0.083333  0.791814  0.388874  1
  S  S50  1  0.165944  0.913872  0.394209  1
  S  S51  1  0.083333  0.542146  0.391096  1
  S  S52  1  0.164069  0.668552  0.394282  1
  S  S53  1  0.246597  0.792594  0.393991  1
  S  S54  1  0.332798  0.916400  0.390688  1
  S  S55  1  0.083334  0.291825  0.387726  1
  S  S56  1  0.166573  0.417079  0.388219  1
  S  S57  1  0.249416  0.542641  0.389536  1
  S  S58  1  0.332132  0.667162  0.390128  1
  S  S59  1  0.415474  0.791425  0.389119  1
  S  S60  1  0.499730  0.916317  0.387826  1
  S  S61  1  0.083334  0.040620  0.390527  1
  S  S62  1  0.166357  0.166324  0.388203  1
  S  S63  1  0.249767  0.291749  0.387330  1
  S  S64  1  0.333075  0.417094  0.387366  1
  S  S65  1  0.416271  0.542094  0.387705  1
  S  S66  1  0.499562  0.666576  0.387686  1
  S  S67  1  0.583333  0.791347  0.387518  1
  S  S68  1  0.666936  0.916317  0.387825  1
  S  S69  1  0.249210  0.040854  0.389548  1
  S  S70  1  0.332942  0.166402  0.387420  1
  S  S71  1  0.416463  0.291747  0.386773  1
  S  S72  1  0.499880  0.416959  0.386763  1
  S  S73  1  0.583334  0.541865  0.387050  1
  S  S74  1  0.667104  0.666576  0.387685  1
  S  S75  1  0.751193  0.791426  0.389119  1
  S  S76  1  0.833870  0.916400  0.390686  1
  S  S77  1  0.416302  0.041378  0.387874  1
  S  S78  1  0.499866  0.166494  0.386887  1
  S  S79  1  0.583333  0.291749  0.386552  1
  S  S80  1  0.666786  0.416959  0.386763  1
  S  S81  1  0.750395  0.542094  0.387705  1
  S  S82  1  0.834534  0.667162  0.390128  1
  S  S83  1  0.920070  0.792593  0.393991  1
  S  S84  1  0.000723  0.913872  0.394209  1
  S  S85  1  0.583333  0.041293  0.387294  1
  S  S86  1  0.666801  0.166494  0.386887  1
  S  S87  1  0.750204  0.291747  0.386773  1
  S  S88  1  0.833591  0.417094  0.387367  1
  S  S89  1  0.917250  0.542641  0.389537  1
  S  S90  1  0.002597  0.668552  0.394282  1
  S  S91  1  0.750365  0.041378  0.387874  1
  S  S92  1  0.833725  0.166402  0.387420  1
  S  S93  1  0.916900  0.291749  0.387330  1
  S  S94  1  0.000094  0.417079  0.388219  1
  S  S95  1  0.917457  0.040853  0.389547  1
  S  S96  1  0.000309  0.166325  0.388202  1
  S  S97  1  0.083333  0.791652  0.627192  1
  S  S98  1  0.169819  0.918170  0.616710  1
  S  S99  1  0.083333  0.539101  0.612496  1
  S  S100  1  0.166696  0.663603  0.616776  1
  S  S101  1  0.253114  0.793160  0.616491  1
  S  S102  1  0.335967  0.917867  0.612035  1
  S  S103  1  0.083333  0.291600  0.609223  1
  S  S104  1  0.166992  0.415910  0.609868  1
  S  S105  1  0.250732  0.540920  0.610924  1
  S  S106  1  0.333965  0.666404  0.611475  1
  S  S107  1  0.417751  0.791441  0.610507  1
  S  S108  1  0.500739  0.916717  0.609514  1
  S  S109  1  0.083333  0.042231  0.611828  1
  S  S110  1  0.166803  0.167022  0.609688  1
  S  S111  1  0.250233  0.291636  0.608793  1
  S  S112  1  0.333659  0.416483  0.608850  1
  S  S113  1  0.417018  0.541473  0.609302  1
  S  S114  1  0.500300  0.666485  0.609316  1
  S  S115  1  0.583333  0.791434  0.609116  1
  S  S116  1  0.665926  0.916716  0.609514  1
  S  S117  1  0.250569  0.042533  0.610877  1
  S  S118  1  0.333578  0.166970  0.608870  1
  S  S119  1  0.416813  0.291747  0.608137  1
  S  S120  1  0.500107  0.416651  0.608189  1
  S  S121  1  0.583334  0.541569  0.608680  1
  S  S122  1  0.666367  0.666486  0.609316  1
  S  S123  1  0.748915  0.791441  0.610507  1
  S  S124  1  0.830700  0.917867  0.612035  1
  S  S125  1  0.417380  0.042223  0.609477  1
  S  S126  1  0.500144  0.166893  0.608244  1
  S  S127  1  0.583333  0.291784  0.607841  1
  S  S128  1  0.666560  0.416651  0.608189  1
  S  S129  1  0.749649  0.541473  0.609301  1
  S  S130  1  0.832702  0.666404  0.611474  1
  S  S131  1  0.913553  0.793159  0.616492  1
  S  S132  1  -0.003152  0.918170  0.616710  1
  S  S133  1  0.583334  0.041818  0.608760  1
  S  S134  1  0.666523  0.166893  0.608244  1
  S  S135  1  0.749853  0.291746  0.608137  1
  S  S136  1  0.833008  0.416483  0.608850  1
  S  S137  1  0.915935  0.540920  0.610924  1
  S  S138  1  -0.000030  0.663602  0.616776  1
  S  S139  1  0.749287  0.042222  0.609476  1
  S  S140  1  0.833089  0.166969  0.608869  1
  S  S141  1  0.916434  0.291636  0.608792  1
  S  S142  1  -0.000326  0.415910  0.609868  1
  S  S143  1  0.916098  0.042533  0.610877  1
  S  S144  1  -0.000136  0.167021  0.609687  1
