# generated using pymatgen
data_W48SeS95
_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   W48SeS95
_chemical_formula_sum   'W48 Se1 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  -0.000888  0.749553  0.498435  1
  W  W2  1  0.083333  0.875927  0.498416  1
  W  W3  1  -0.000064  0.499915  0.500332  1
  W  W4  1  0.083333  0.624798  0.499640  1
  W  W5  1  0.167555  0.749553  0.498435  1
  W  W6  1  0.250195  0.875110  0.499623  1
  W  W7  1  -0.000012  0.250067  0.500182  1
  W  W8  1  0.083333  0.374994  0.500233  1
  W  W9  1  0.166730  0.499915  0.500333  1
  W  W10  1  0.250225  0.624777  0.500200  1
  W  W11  1  0.333644  0.749919  0.500193  1
  W  W12  1  0.416759  0.875018  0.500348  1
  W  W13  1  -0.000089  0.000304  0.500202  1
  W  W14  1  0.083333  0.125180  0.500414  1
  W  W15  1  0.166679  0.250067  0.500182  1
  W  W16  1  0.250038  0.374997  0.500204  1
  W  W17  1  0.333416  0.499864  0.500401  1
  W  W18  1  0.416802  0.624897  0.500441  1
  W  W19  1  0.500086  0.749974  0.500537  1
  W  W20  1  0.583333  0.875027  0.500440  1
  W  W21  1  0.166755  0.000304  0.500202  1
  W  W22  1  0.250085  0.125137  0.500396  1
  W  W23  1  0.333360  0.250041  0.500066  1
  W  W24  1  0.416716  0.374952  0.500055  1
  W  W25  1  0.500025  0.499927  0.500188  1
  W  W26  1  0.583333  0.624902  0.500397  1
  W  W27  1  0.666581  0.749974  0.500537  1
  W  W28  1  0.749907  0.875018  0.500347  1
  W  W29  1  0.333395  0.000123  0.500332  1
  W  W30  1  0.416683  0.125045  0.500168  1
  W  W31  1  0.500022  0.250000  0.499918  1
  W  W32  1  0.583333  0.374932  0.499946  1
  W  W33  1  0.666642  0.499927  0.500188  1
  W  W34  1  0.749865  0.624897  0.500441  1
  W  W35  1  0.833022  0.749919  0.500192  1
  W  W36  1  0.916472  0.875110  0.499622  1
  W  W37  1  0.500038  0.000045  0.500235  1
  W  W38  1  0.583333  0.125038  0.499970  1
  W  W39  1  0.666645  0.250000  0.499918  1
  W  W40  1  0.749951  0.374952  0.500055  1
  W  W41  1  0.833251  0.499864  0.500401  1
  W  W42  1  0.916442  0.624777  0.500200  1
  W  W43  1  0.666629  0.000045  0.500234  1
  W  W44  1  0.749984  0.125045  0.500168  1
  W  W45  1  0.833307  0.250041  0.500066  1
  W  W46  1  0.916629  0.374997  0.500204  1
  W  W47  1  0.833272  0.000123  0.500332  1
  W  W48  1  0.916581  0.125137  0.500396  1
  Se  Se49  1  0.083333  0.791676  0.375177  1
  S  S50  1  0.167295  0.917528  0.388806  1
  S  S51  1  0.083333  0.541325  0.389401  1
  S  S52  1  0.167186  0.665770  0.388824  1
  S  S53  1  0.251141  0.791716  0.388810  1
  S  S54  1  0.333682  0.916858  0.389401  1
  S  S55  1  0.083333  0.291718  0.389438  1
  S  S56  1  0.166681  0.416646  0.389537  1
  S  S57  1  0.250167  0.541408  0.389599  1
  S  S58  1  0.333629  0.666492  0.389565  1
  S  S59  1  0.416998  0.791659  0.389644  1
  S  S60  1  0.500067  0.916658  0.389620  1
  S  S61  1  0.083333  0.041982  0.389572  1
  S  S62  1  0.166683  0.166714  0.389618  1
  S  S63  1  0.250000  0.291708  0.389384  1
  S  S64  1  0.333352  0.416667  0.389465  1
  S  S65  1  0.416689  0.541615  0.389616  1
  S  S66  1  0.500057  0.666638  0.389737  1
  S  S67  1  0.583333  0.791638  0.389778  1
  S  S68  1  0.666600  0.916658  0.389620  1
  S  S69  1  0.250165  0.041928  0.389608  1
  S  S70  1  0.333317  0.166681  0.389460  1
  S  S71  1  0.416652  0.291669  0.389238  1
  S  S72  1  0.499993  0.416657  0.389287  1
  S  S73  1  0.583333  0.541646  0.389477  1
  S  S74  1  0.666609  0.666638  0.389737  1
  S  S75  1  0.749668  0.791660  0.389643  1
  S  S76  1  0.832985  0.916858  0.389400  1
  S  S77  1  0.416692  0.041697  0.389524  1
  S  S78  1  0.499955  0.166640  0.389253  1
  S  S79  1  0.583333  0.291641  0.389147  1
  S  S80  1  0.666674  0.416657  0.389287  1
  S  S81  1  0.749977  0.541615  0.389616  1
  S  S82  1  0.833037  0.666492  0.389565  1
  S  S83  1  0.915525  0.791716  0.388809  1
  S  S84  1  -0.000628  0.917528  0.388805  1
  S  S85  1  0.583333  0.041625  0.389375  1
  S  S86  1  0.666711  0.166640  0.389253  1
  S  S87  1  0.750014  0.291669  0.389238  1
  S  S88  1  0.833315  0.416667  0.389465  1
  S  S89  1  0.916500  0.541408  0.389599  1
  S  S90  1  -0.000519  0.665770  0.388824  1
  S  S91  1  0.749975  0.041697  0.389524  1
  S  S92  1  0.833349  0.166681  0.389460  1
  S  S93  1  0.916667  0.291707  0.389384  1
  S  S94  1  -0.000014  0.416646  0.389537  1
  S  S95  1  0.916502  0.041928  0.389608  1
  S  S96  1  -0.000016  0.166714  0.389617  1
  S  S97  1  0.083333  0.791680  0.606960  1
  S  S98  1  0.166577  0.916603  0.610165  1
  S  S99  1  0.083333  0.541769  0.610869  1
  S  S100  1  0.166632  0.666760  0.610184  1
  S  S101  1  0.249863  0.791648  0.610162  1
  S  S102  1  0.333212  0.916638  0.610849  1
  S  S103  1  0.083333  0.291696  0.610921  1
  S  S104  1  0.166692  0.416599  0.611009  1
  S  S105  1  0.250048  0.541558  0.611116  1
  S  S106  1  0.333380  0.666606  0.611054  1
  S  S107  1  0.416700  0.791692  0.611156  1
  S  S108  1  0.499997  0.916761  0.611080  1
  S  S109  1  0.083334  0.041767  0.611058  1
  S  S110  1  0.166705  0.166821  0.611090  1
  S  S111  1  0.250071  0.291669  0.610868  1
  S  S112  1  0.333433  0.416516  0.610978  1
  S  S113  1  0.416780  0.541523  0.611106  1
  S  S114  1  0.500054  0.666577  0.611223  1
  S  S115  1  0.583333  0.791703  0.611284  1
  S  S116  1  0.666670  0.916761  0.611080  1
  S  S117  1  0.250067  0.041773  0.611114  1
  S  S118  1  0.333456  0.166802  0.610968  1
  S  S119  1  0.416748  0.291635  0.610731  1
  S  S120  1  0.500058  0.416536  0.610780  1
  S  S121  1  0.583333  0.541513  0.610979  1
  S  S122  1  0.666612  0.666577  0.611223  1
  S  S123  1  0.749967  0.791692  0.611156  1
  S  S124  1  0.833455  0.916637  0.610849  1
  S  S125  1  0.416732  0.041758  0.610993  1
  S  S126  1  0.500076  0.166732  0.610730  1
  S  S127  1  0.583333  0.291629  0.610645  1
  S  S128  1  0.666609  0.416536  0.610780  1
  S  S129  1  0.749887  0.541523  0.611106  1
  S  S130  1  0.833286  0.666606  0.611054  1
  S  S131  1  0.916803  0.791648  0.610162  1
  S  S132  1  0.000089  0.916603  0.610165  1
  S  S133  1  0.583333  0.041789  0.610856  1
  S  S134  1  0.666591  0.166732  0.610731  1
  S  S135  1  0.749919  0.291635  0.610731  1
  S  S136  1  0.833233  0.416516  0.610978  1
  S  S137  1  0.916619  0.541558  0.611116  1
  S  S138  1  0.000035  0.666760  0.610184  1
  S  S139  1  0.749934  0.041758  0.610993  1
  S  S140  1  0.833211  0.166802  0.610968  1
  S  S141  1  0.916595  0.291669  0.610868  1
  S  S142  1  -0.000026  0.416599  0.611009  1
  S  S143  1  0.916600  0.041773  0.611114  1
  S  S144  1  -0.000038  0.166821  0.611090  1
