# generated using pymatgen
data_SiW48S95
_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   SiW48S95
_chemical_formula_sum   'Si1 W48 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
  Si  Si1  1  0.083334  0.791846  0.381752  1
  W  W2  1  -0.000677  0.749498  0.501178  1
  W  W3  1  0.083333  0.875814  0.501057  1
  W  W4  1  -0.000156  0.499801  0.499911  1
  W  W5  1  0.083333  0.625267  0.500109  1
  W  W6  1  0.167344  0.749498  0.501178  1
  W  W7  1  0.249736  0.874923  0.500075  1
  W  W8  1  -0.000009  0.250064  0.500008  1
  W  W9  1  0.083333  0.375039  0.499986  1
  W  W10  1  0.166823  0.499801  0.499911  1
  W  W11  1  0.250161  0.624759  0.500047  1
  W  W12  1  0.333659  0.749982  0.500055  1
  W  W13  1  0.416956  0.874978  0.499899  1
  W  W14  1  -0.000160  0.000262  0.500061  1
  W  W15  1  0.083333  0.125252  0.500061  1
  W  W16  1  0.166676  0.250064  0.500008  1
  W  W17  1  0.249974  0.375001  0.500000  1
  W  W18  1  0.333442  0.499881  0.499950  1
  W  W19  1  0.416892  0.624862  0.500060  1
  W  W20  1  0.500103  0.749973  0.499938  1
  W  W21  1  0.583333  0.875036  0.500001  1
  W  W22  1  0.166826  0.000262  0.500061  1
  W  W23  1  0.250059  0.125153  0.499955  1
  W  W24  1  0.333368  0.250069  0.499986  1
  W  W25  1  0.416712  0.374952  0.499991  1
  W  W26  1  0.500018  0.499958  0.500003  1
  W  W27  1  0.583333  0.624934  0.500001  1
  W  W28  1  0.666564  0.749973  0.499938  1
  W  W29  1  0.749710  0.874978  0.499899  1
  W  W30  1  0.333465  0.000219  0.499913  1
  W  W31  1  0.416707  0.125000  0.500004  1
  W  W32  1  0.499985  0.249999  0.500000  1
  W  W33  1  0.583333  0.374991  0.500003  1
  W  W34  1  0.666648  0.499958  0.500002  1
  W  W35  1  0.749775  0.624862  0.500060  1
  W  W36  1  0.833007  0.749982  0.500056  1
  W  W37  1  0.916932  0.874923  0.500075  1
  W  W38  1  0.499987  -0.000006  0.499992  1
  W  W39  1  0.583333  0.125014  0.500010  1
  W  W40  1  0.666682  0.249999  0.500000  1
  W  W41  1  0.749955  0.374952  0.499991  1
  W  W42  1  0.833225  0.499881  0.499950  1
  W  W43  1  0.916506  0.624759  0.500047  1
  W  W44  1  0.666679  -0.000005  0.499992  1
  W  W45  1  0.749960  0.125000  0.500004  1
  W  W46  1  0.833299  0.250069  0.499986  1
  W  W47  1  0.916692  0.375001  0.500000  1
  W  W48  1  0.833202  0.000219  0.499913  1
  W  W49  1  0.916607  0.125153  0.499955  1
  S  S50  1  0.166745  0.916735  0.389282  1
  S  S51  1  0.083333  0.541767  0.389397  1
  S  S52  1  0.166637  0.666580  0.389308  1
  S  S53  1  0.249992  0.791687  0.389393  1
  S  S54  1  0.333257  0.916622  0.389381  1
  S  S55  1  0.083333  0.291717  0.389221  1
  S  S56  1  0.166640  0.416551  0.389088  1
  S  S57  1  0.250097  0.541448  0.389121  1
  S  S58  1  0.333605  0.666520  0.389306  1
  S  S59  1  0.416905  0.791701  0.389100  1
  S  S60  1  0.500107  0.916755  0.389091  1
  S  S61  1  0.083333  0.041946  0.389304  1
  S  S62  1  0.166676  0.166780  0.389190  1
  S  S63  1  0.250013  0.291683  0.389203  1
  S  S64  1  0.333373  0.416574  0.389189  1
  S  S65  1  0.416749  0.541593  0.389174  1
  S  S66  1  0.500081  0.666608  0.389188  1
  S  S67  1  0.583333  0.791684  0.389158  1
  S  S68  1  0.666559  0.916755  0.389091  1
  S  S69  1  0.250170  0.041855  0.389130  1
  S  S70  1  0.333407  0.166746  0.389197  1
  S  S71  1  0.416687  0.291667  0.389164  1
  S  S72  1  0.500016  0.416640  0.389197  1
  S  S73  1  0.583333  0.541616  0.389206  1
  S  S74  1  0.666586  0.666608  0.389187  1
  S  S75  1  0.749762  0.791701  0.389101  1
  S  S76  1  0.833410  0.916622  0.389382  1
  S  S77  1  0.416804  0.041720  0.389103  1
  S  S78  1  0.500015  0.166675  0.389211  1
  S  S79  1  0.583333  0.291655  0.389225  1
  S  S80  1  0.666651  0.416640  0.389197  1
  S  S81  1  0.749917  0.541593  0.389174  1
  S  S82  1  0.833062  0.666521  0.389306  1
  S  S83  1  0.916675  0.791687  0.389393  1
  S  S84  1  -0.000079  0.916735  0.389282  1
  S  S85  1  0.583333  0.041655  0.389245  1
  S  S86  1  0.666652  0.166675  0.389211  1
  S  S87  1  0.749979  0.291667  0.389164  1
  S  S88  1  0.833294  0.416574  0.389189  1
  S  S89  1  0.916570  0.541448  0.389121  1
  S  S90  1  0.000030  0.666581  0.389309  1
  S  S91  1  0.749863  0.041720  0.389103  1
  S  S92  1  0.833260  0.166746  0.389197  1
  S  S93  1  0.916653  0.291683  0.389203  1
  S  S94  1  0.000026  0.416551  0.389088  1
  S  S95  1  0.916497  0.041855  0.389130  1
  S  S96  1  -0.000009  0.166780  0.389190  1
  S  S97  1  0.083333  0.791677  0.610285  1
  S  S98  1  0.167267  0.917197  0.611630  1
  S  S99  1  0.083333  0.541577  0.610411  1
  S  S100  1  0.166933  0.665936  0.611691  1
  S  S101  1  0.250787  0.791811  0.611587  1
  S  S102  1  0.333429  0.916699  0.610406  1
  S  S103  1  0.083333  0.291710  0.610805  1
  S  S104  1  0.166681  0.416614  0.610876  1
  S  S105  1  0.250117  0.541376  0.610785  1
  S  S106  1  0.333558  0.666545  0.610681  1
  S  S107  1  0.416980  0.791725  0.610795  1
  S  S108  1  0.500061  0.916698  0.610880  1
  S  S109  1  0.083333  0.041897  0.610684  1
  S  S110  1  0.166705  0.166778  0.610865  1
  S  S111  1  0.250015  0.291686  0.610815  1
  S  S112  1  0.333379  0.416591  0.610787  1
  S  S113  1  0.416734  0.541575  0.610873  1
  S  S114  1  0.500087  0.666631  0.610856  1
  S  S115  1  0.583333  0.791660  0.610796  1
  S  S116  1  0.666605  0.916698  0.610880  1
  S  S117  1  0.250239  0.041902  0.610785  1
  S  S118  1  0.333386  0.166747  0.610780  1
  S  S119  1  0.416687  0.291667  0.610831  1
  S  S120  1  0.500015  0.416635  0.610807  1
  S  S121  1  0.583333  0.541610  0.610829  1
  S  S122  1  0.666580  0.666631  0.610856  1
  S  S123  1  0.749686  0.791725  0.610795  1
  S  S124  1  0.833237  0.916699  0.610406  1
  S  S125  1  0.416720  0.041714  0.610870  1
  S  S126  1  0.500024  0.166676  0.610809  1
  S  S127  1  0.583333  0.291654  0.610780  1
  S  S128  1  0.666651  0.416635  0.610807  1
  S  S129  1  0.749933  0.541575  0.610873  1
  S  S130  1  0.833109  0.666544  0.610681  1
  S  S131  1  0.915880  0.791811  0.611588  1
  S  S132  1  -0.000600  0.917197  0.611630  1
  S  S133  1  0.583333  0.041669  0.610773  1
  S  S134  1  0.666643  0.166676  0.610809  1
  S  S135  1  0.749980  0.291667  0.610831  1
  S  S136  1  0.833288  0.416591  0.610787  1
  S  S137  1  0.916549  0.541376  0.610785  1
  S  S138  1  -0.000266  0.665936  0.611691  1
  S  S139  1  0.749947  0.041714  0.610870  1
  S  S140  1  0.833281  0.166747  0.610780  1
  S  S141  1  0.916652  0.291686  0.610815  1
  S  S142  1  -0.000014  0.416614  0.610875  1
  S  S143  1  0.916428  0.041902  0.610785  1
  S  S144  1  -0.000038  0.166778  0.610865  1
