# 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  0.000927  0.750362  0.511437  1
  W  W2  1  0.083333  0.874116  0.511341  1
  W  W3  1  -0.000298  0.499673  0.500320  1
  W  W4  1  0.083333  0.623679  0.505240  1
  W  W5  1  0.165740  0.750362  0.511437  1
  W  W6  1  0.251236  0.875615  0.504743  1
  W  W7  1  0.000003  0.250133  0.498353  1
  W  W8  1  0.083334  0.375014  0.498755  1
  W  W9  1  0.166964  0.499673  0.500320  1
  W  W10  1  0.249688  0.625061  0.502092  1
  W  W11  1  0.332990  0.750107  0.501662  1
  W  W12  1  0.417109  0.874840  0.499636  1
  W  W13  1  -0.000056  -0.000211  0.502161  1
  W  W14  1  0.083333  0.125083  0.499652  1
  W  W15  1  0.166664  0.250133  0.498353  1
  W  W16  1  0.250121  0.374990  0.498273  1
  W  W17  1  0.333461  0.499990  0.498808  1
  W  W18  1  0.416601  0.624929  0.499209  1
  W  W19  1  0.500007  0.749719  0.498471  1
  W  W20  1  0.583333  0.874774  0.498191  1
  W  W21  1  0.166723  -0.000211  0.502162  1
  W  W22  1  0.249968  0.125189  0.498895  1
  W  W23  1  0.333365  0.250103  0.497717  1
  W  W24  1  0.416711  0.375071  0.497530  1
  W  W25  1  0.500038  0.499976  0.497847  1
  W  W26  1  0.583333  0.624815  0.498119  1
  W  W27  1  0.666659  0.749719  0.498471  1
  W  W28  1  0.749558  0.874840  0.499635  1
  W  W29  1  0.333538  0.000388  0.499905  1
  W  W30  1  0.416710  0.125196  0.497962  1
  W  W31  1  0.500040  0.250120  0.497217  1
  W  W32  1  0.583333  0.375046  0.497216  1
  W  W33  1  0.666629  0.499976  0.497847  1
  W  W34  1  0.750066  0.624929  0.499209  1
  W  W35  1  0.833677  0.750106  0.501663  1
  W  W36  1  0.915431  0.875614  0.504742  1
  W  W37  1  0.500057  -0.000010  0.498291  1
  W  W38  1  0.583333  0.125066  0.497561  1
  W  W39  1  0.666627  0.250120  0.497217  1
  W  W40  1  0.749956  0.375071  0.497530  1
  W  W41  1  0.833205  0.499990  0.498808  1
  W  W42  1  0.916978  0.625061  0.502093  1
  W  W43  1  0.666609  -0.000010  0.498290  1
  W  W44  1  0.749957  0.125196  0.497961  1
  W  W45  1  0.833302  0.250103  0.497717  1
  W  W46  1  0.916546  0.374989  0.498273  1
  W  W47  1  0.833128  0.000388  0.499904  1
  W  W48  1  0.916699  0.125189  0.498895  1
  W  W49  1  0.083333  0.791624  0.389246  1
  S  S50  1  0.166009  0.914017  0.394257  1
  S  S51  1  0.083333  0.542050  0.391230  1
  S  S52  1  0.164131  0.668383  0.394448  1
  S  S53  1  0.246661  0.792575  0.394041  1
  S  S54  1  0.332860  0.916481  0.390681  1
  S  S55  1  0.083333  0.291858  0.387616  1
  S  S56  1  0.166609  0.417047  0.388204  1
  S  S57  1  0.249513  0.542520  0.389614  1
  S  S58  1  0.332251  0.667025  0.390259  1
  S  S59  1  0.415524  0.791396  0.389076  1
  S  S60  1  0.499739  0.916424  0.387759  1
  S  S61  1  0.083334  0.040821  0.390653  1
  S  S62  1  0.166412  0.166464  0.388138  1
  S  S63  1  0.249838  0.291754  0.387213  1
  S  S64  1  0.333123  0.417006  0.387310  1
  S  S65  1  0.416360  0.541930  0.387753  1
  S  S66  1  0.499603  0.666471  0.387681  1
  S  S67  1  0.583333  0.791330  0.387451  1
  S  S68  1  0.666928  0.916424  0.387759  1
  S  S69  1  0.249239  0.041005  0.389573  1
  S  S70  1  0.333021  0.166526  0.387335  1
  S  S71  1  0.416525  0.291761  0.386631  1
  S  S72  1  0.499906  0.416835  0.386638  1
  S  S73  1  0.583334  0.541680  0.387021  1
  S  S74  1  0.667063  0.666470  0.387681  1
  S  S75  1  0.751143  0.791396  0.389076  1
  S  S76  1  0.833807  0.916481  0.390680  1
  S  S77  1  0.416324  0.041531  0.387846  1
  S  S78  1  0.499922  0.166606  0.386725  1
  S  S79  1  0.583333  0.291741  0.386322  1
  S  S80  1  0.666761  0.416836  0.386638  1
  S  S81  1  0.750307  0.541930  0.387753  1
  S  S82  1  0.834416  0.667024  0.390259  1
  S  S83  1  0.920005  0.792574  0.394041  1
  S  S84  1  0.000658  0.914016  0.394257  1
  S  S85  1  0.583333  0.041456  0.387220  1
  S  S86  1  0.666744  0.166606  0.386725  1
  S  S87  1  0.750141  0.291761  0.386631  1
  S  S88  1  0.833544  0.417006  0.387310  1
  S  S89  1  0.917153  0.542520  0.389615  1
  S  S90  1  0.002535  0.668383  0.394448  1
  S  S91  1  0.750342  0.041531  0.387846  1
  S  S92  1  0.833646  0.166526  0.387335  1
  S  S93  1  0.916829  0.291754  0.387213  1
  S  S94  1  0.000058  0.417047  0.388205  1
  S  S95  1  0.917427  0.041006  0.389573  1
  S  S96  1  0.000255  0.166464  0.388138  1
  S  S97  1  0.083333  0.791662  0.627071  1
  S  S98  1  0.169843  0.918206  0.616566  1
  S  S99  1  0.083333  0.538973  0.612565  1
  S  S100  1  0.166747  0.663516  0.616801  1
  S  S101  1  0.253186  0.793189  0.616399  1
  S  S102  1  0.336055  0.917910  0.611937  1
  S  S103  1  0.083334  0.291629  0.609234  1
  S  S104  1  0.167016  0.415808  0.609937  1
  S  S105  1  0.250844  0.540777  0.611022  1
  S  S106  1  0.334091  0.666343  0.611427  1
  S  S107  1  0.417829  0.791427  0.610429  1
  S  S108  1  0.500763  0.916808  0.609436  1
  S  S109  1  0.083333  0.042449  0.611780  1
  S  S110  1  0.166872  0.167193  0.609714  1
  S  S111  1  0.250299  0.291627  0.608859  1
  S  S112  1  0.333724  0.416341  0.608953  1
  S  S113  1  0.417123  0.541287  0.609404  1
  S  S114  1  0.500383  0.666436  0.609314  1
  S  S115  1  0.583333  0.791446  0.608989  1
  S  S116  1  0.665904  0.916808  0.609436  1
  S  S117  1  0.250628  0.042700  0.610902  1
  S  S118  1  0.333678  0.167104  0.608923  1
  S  S119  1  0.416906  0.291740  0.608210  1
  S  S120  1  0.500162  0.416484  0.608295  1
  S  S121  1  0.583334  0.541414  0.608737  1
  S  S122  1  0.666283  0.666436  0.609314  1
  S  S123  1  0.748838  0.791427  0.610428  1
  S  S124  1  0.830612  0.917910  0.611936  1
  S  S125  1  0.417428  0.042371  0.609480  1
  S  S126  1  0.500215  0.167027  0.608309  1
  S  S127  1  0.583333  0.291758  0.607979  1
  S  S128  1  0.666505  0.416484  0.608295  1
  S  S129  1  0.749544  0.541287  0.609404  1
  S  S130  1  0.832575  0.666343  0.611428  1
  S  S131  1  0.913480  0.793189  0.616399  1
  S  S132  1  -0.003177  0.918206  0.616565  1
  S  S133  1  0.583333  0.041978  0.608760  1
  S  S134  1  0.666452  0.167026  0.608309  1
  S  S135  1  0.749761  0.291740  0.608210  1
  S  S136  1  0.832942  0.416341  0.608953  1
  S  S137  1  0.915823  0.540777  0.611022  1
  S  S138  1  -0.000080  0.663517  0.616802  1
  S  S139  1  0.749239  0.042371  0.609479  1
  S  S140  1  0.832989  0.167104  0.608923  1
  S  S141  1  0.916368  0.291626  0.608858  1
  S  S142  1  -0.000349  0.415807  0.609937  1
  S  S143  1  0.916038  0.042700  0.610902  1
  S  S144  1  -0.000205  0.167193  0.609714  1
