# 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  -0.000892  0.749558  0.498233  1
  W  W2  1  0.083333  0.875930  0.498204  1
  W  W3  1  -0.000061  0.499932  0.500298  1
  W  W4  1  0.083333  0.624804  0.499499  1
  W  W5  1  0.167559  0.749558  0.498233  1
  W  W6  1  0.250198  0.875115  0.499464  1
  W  W7  1  -0.000008  0.250074  0.500280  1
  W  W8  1  0.083333  0.375005  0.500328  1
  W  W9  1  0.166728  0.499932  0.500298  1
  W  W10  1  0.250219  0.624793  0.500073  1
  W  W11  1  0.333633  0.749915  0.500083  1
  W  W12  1  0.416758  0.875013  0.500351  1
  W  W13  1  -0.000074  0.000301  0.500070  1
  W  W14  1  0.083333  0.125193  0.500415  1
  W  W15  1  0.166674  0.250074  0.500280  1
  W  W16  1  0.250029  0.375007  0.500284  1
  W  W17  1  0.333409  0.499868  0.500435  1
  W  W18  1  0.416808  0.624895  0.500485  1
  W  W19  1  0.500085  0.749968  0.500664  1
  W  W20  1  0.583333  0.875018  0.500615  1
  W  W21  1  0.166741  0.000301  0.500070  1
  W  W22  1  0.250078  0.125140  0.500427  1
  W  W23  1  0.333349  0.250045  0.500123  1
  W  W24  1  0.416711  0.374951  0.500089  1
  W  W25  1  0.500018  0.499925  0.500268  1
  W  W26  1  0.583333  0.624903  0.500564  1
  W  W27  1  0.666581  0.749968  0.500664  1
  W  W28  1  0.749909  0.875013  0.500350  1
  W  W29  1  0.333389  0.000120  0.500290  1
  W  W30  1  0.416673  0.125044  0.500212  1
  W  W31  1  0.500013  0.249995  0.499896  1
  W  W32  1  0.583333  0.374924  0.499941  1
  W  W33  1  0.666649  0.499926  0.500268  1
  W  W34  1  0.749858  0.624895  0.500485  1
  W  W35  1  0.833034  0.749915  0.500083  1
  W  W36  1  0.916468  0.875115  0.499464  1
  W  W37  1  0.500035  0.000041  0.500330  1
  W  W38  1  0.583333  0.125039  0.499993  1
  W  W39  1  0.666654  0.249995  0.499896  1
  W  W40  1  0.749956  0.374951  0.500089  1
  W  W41  1  0.833257  0.499868  0.500435  1
  W  W42  1  0.916448  0.624793  0.500073  1
  W  W43  1  0.666632  0.000041  0.500330  1
  W  W44  1  0.749994  0.125044  0.500212  1
  W  W45  1  0.833317  0.250045  0.500123  1
  W  W46  1  0.916637  0.375007  0.500284  1
  W  W47  1  0.833278  0.000120  0.500290  1
  W  W48  1  0.916589  0.125140  0.500427  1
  Se  Se49  1  0.083333  0.791670  0.374903  1
  S  S50  1  0.167301  0.917541  0.388609  1
  S  S51  1  0.083333  0.541300  0.389288  1
  S  S52  1  0.167190  0.665766  0.388629  1
  S  S53  1  0.251154  0.791714  0.388605  1
  S  S54  1  0.333729  0.916867  0.389289  1
  S  S55  1  0.083333  0.291724  0.389500  1
  S  S56  1  0.166674  0.416622  0.389557  1
  S  S57  1  0.250192  0.541379  0.389524  1
  S  S58  1  0.333678  0.666466  0.389452  1
  S  S59  1  0.417070  0.791641  0.389603  1
  S  S60  1  0.500119  0.916655  0.389689  1
  S  S61  1  0.083333  0.042026  0.389445  1
  S  S62  1  0.166690  0.166743  0.389635  1
  S  S63  1  0.249980  0.291719  0.389432  1
  S  S64  1  0.333339  0.416659  0.389495  1
  S  S65  1  0.416701  0.541606  0.389650  1
  S  S66  1  0.500097  0.666636  0.389820  1
  S  S67  1  0.583333  0.791640  0.389912  1
  S  S68  1  0.666548  0.916655  0.389689  1
  S  S69  1  0.250184  0.041962  0.389530  1
  S  S70  1  0.333313  0.166689  0.389484  1
  S  S71  1  0.416621  0.291670  0.389226  1
  S  S72  1  0.499982  0.416672  0.389297  1
  S  S73  1  0.583333  0.541664  0.389574  1
  S  S74  1  0.666569  0.666636  0.389820  1
  S  S75  1  0.749596  0.791641  0.389603  1
  S  S76  1  0.832938  0.916867  0.389288  1
  S  S77  1  0.416730  0.041700  0.389541  1
  S  S78  1  0.499938  0.166615  0.389237  1
  S  S79  1  0.583333  0.291628  0.389082  1
  S  S80  1  0.666684  0.416672  0.389297  1
  S  S81  1  0.749966  0.541607  0.389649  1
  S  S82  1  0.832989  0.666466  0.389452  1
  S  S83  1  0.915513  0.791714  0.388605  1
  S  S84  1  -0.000634  0.917541  0.388609  1
  S  S85  1  0.583333  0.041601  0.389432  1
  S  S86  1  0.666728  0.166615  0.389237  1
  S  S87  1  0.750046  0.291670  0.389226  1
  S  S88  1  0.833328  0.416659  0.389495  1
  S  S89  1  0.916475  0.541379  0.389524  1
  S  S90  1  -0.000523  0.665766  0.388629  1
  S  S91  1  0.749937  0.041700  0.389541  1
  S  S92  1  0.833354  0.166689  0.389484  1
  S  S93  1  0.916687  0.291719  0.389432  1
  S  S94  1  -0.000007  0.416622  0.389557  1
  S  S95  1  0.916482  0.041962  0.389530  1
  S  S96  1  -0.000023  0.166743  0.389635  1
  S  S97  1  0.083333  0.791684  0.606755  1
  S  S98  1  0.166569  0.916581  0.610039  1
  S  S99  1  0.083333  0.541820  0.610824  1
  S  S100  1  0.166616  0.666784  0.610077  1
  S  S101  1  0.249833  0.791653  0.610047  1
  S  S102  1  0.333156  0.916612  0.610802  1
  S  S103  1  0.083333  0.291706  0.611055  1
  S  S104  1  0.166688  0.416649  0.611099  1
  S  S105  1  0.250021  0.541610  0.611109  1
  S  S106  1  0.333329  0.666629  0.611002  1
  S  S107  1  0.416623  0.791687  0.611177  1
  S  S108  1  0.499944  0.916751  0.611224  1
  S  S109  1  0.083333  0.041731  0.610997  1
  S  S110  1  0.166694  0.166802  0.611179  1
  S  S111  1  0.250068  0.291674  0.610984  1
  S  S112  1  0.333439  0.416518  0.611079  1
  S  S113  1  0.416756  0.541530  0.611211  1
  S  S114  1  0.500016  0.666569  0.611387  1
  S  S115  1  0.583333  0.791685  0.611487  1
  S  S116  1  0.666722  0.916751  0.611224  1
  S  S117  1  0.250030  0.041732  0.611097  1
  S  S118  1  0.333443  0.166799  0.611061  1
  S  S119  1  0.416761  0.291621  0.610785  1
  S  S120  1  0.500067  0.416509  0.610846  1
  S  S121  1  0.583333  0.541482  0.611136  1
  S  S122  1  0.666651  0.666569  0.611387  1
  S  S123  1  0.750044  0.791687  0.611177  1
  S  S124  1  0.833510  0.916612  0.610802  1
  S  S125  1  0.416689  0.041746  0.611070  1
  S  S126  1  0.500075  0.166741  0.610777  1
  S  S127  1  0.583333  0.291610  0.610655  1
  S  S128  1  0.666600  0.416509  0.610846  1
  S  S129  1  0.749911  0.541530  0.611211  1
  S  S130  1  0.833338  0.666629  0.611001  1
  S  S131  1  0.916834  0.791653  0.610047  1
  S  S132  1  0.000098  0.916581  0.610039  1
  S  S133  1  0.583333  0.041805  0.610970  1
  S  S134  1  0.666591  0.166741  0.610777  1
  S  S135  1  0.749906  0.291621  0.610785  1
  S  S136  1  0.833227  0.416518  0.611079  1
  S  S137  1  0.916646  0.541610  0.611109  1
  S  S138  1  0.000051  0.666784  0.610077  1
  S  S139  1  0.749978  0.041746  0.611070  1
  S  S140  1  0.833224  0.166799  0.611061  1
  S  S141  1  0.916599  0.291674  0.610984  1
  S  S142  1  -0.000021  0.416649  0.611099  1
  S  S143  1  0.916637  0.041732  0.611097  1
  S  S144  1  -0.000027  0.166802  0.611179  1
