# generated using pymatgen
data_SiW47S96
_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   SiW47S96
_chemical_formula_sum   'Si1 W47 S96'
_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  -0.000000  0.749945  0.500000  1
  W  W2  1  0.085297  0.877270  0.500000  1
  W  W3  1  0.000000  0.500356  0.500000  1
  W  W4  1  0.084661  0.622294  0.500000  1
  W  W5  1  0.169937  0.750350  0.500000  1
  W  W6  1  0.249670  0.874807  0.500000  1
  W  W7  1  -0.000000  0.249508  0.500000  1
  W  W8  1  0.084984  0.374124  0.500000  1
  W  W9  1  0.165709  0.498960  0.500000  1
  W  W10  1  0.250623  0.624477  0.500000  1
  W  W11  1  0.333871  0.751136  0.500000  1
  W  W12  1  0.417938  0.874327  0.500000  1
  W  W13  1  0.000000  0.000771  0.500000  1
  W  W14  1  0.082355  0.124616  0.500000  1
  W  W15  1  0.166740  0.250946  0.500000  1
  W  W16  1  0.248596  0.374516  0.500000  1
  W  W17  1  0.333592  0.500958  0.500000  1
  W  W18  1  0.416055  0.624346  0.500000  1
  W  W19  1  0.500000  0.751378  0.500000  1
  W  W20  1  0.582062  0.874327  0.500000  1
  W  W21  1  0.168057  -0.000041  0.500000  1
  W  W22  1  0.251309  0.124080  0.500000  1
  W  W23  1  0.333744  0.250241  0.500000  1
  W  W24  1  0.417682  0.373858  0.500000  1
  W  W25  1  0.500000  0.500492  0.500000  1
  W  W26  1  0.583945  0.624346  0.500000  1
  W  W27  1  0.666129  0.751136  0.500000  1
  W  W28  1  0.750330  0.874807  0.500000  1
  W  W29  1  0.333201  0.001693  0.500000  1
  W  W30  1  0.415423  0.124814  0.500000  1
  W  W31  1  0.500000  0.251797  0.500000  1
  W  W32  1  0.582318  0.373858  0.500000  1
  W  W33  1  0.666408  0.500958  0.500000  1
  W  W34  1  0.749377  0.624477  0.500000  1
  W  W35  1  0.830063  0.750350  0.500000  1
  W  W36  1  0.914703  0.877270  0.500000  1
  W  W37  1  0.500000  0.000203  0.500000  1
  W  W38  1  0.584577  0.124814  0.500000  1
  W  W39  1  0.666256  0.250241  0.500000  1
  W  W40  1  0.751404  0.374516  0.500000  1
  W  W41  1  0.834291  0.498960  0.500000  1
  W  W42  1  0.915339  0.622294  0.500000  1
  W  W43  1  0.666799  0.001693  0.500000  1
  W  W44  1  0.748691  0.124080  0.500000  1
  W  W45  1  0.833260  0.250946  0.500000  1
  W  W46  1  0.915016  0.374124  0.500000  1
  W  W47  1  0.831943  -0.000041  0.500000  1
  W  W48  1  0.917645  0.124616  0.500000  1
  S  S49  1  0.081798  0.790899  0.394347  1
  S  S50  1  0.167797  0.917189  0.387986  1
  S  S51  1  0.083201  0.540538  0.387844  1
  S  S52  1  0.167105  0.666438  0.390065  1
  S  S53  1  0.251019  0.792274  0.387888  1
  S  S54  1  0.333924  0.917167  0.390006  1
  S  S55  1  0.083036  0.291250  0.388825  1
  S  S56  1  0.166753  0.416483  0.388029  1
  S  S57  1  0.249520  0.541216  0.389283  1
  S  S58  1  0.333498  0.667074  0.389470  1
  S  S59  1  0.416821  0.791740  0.388269  1
  S  S60  1  0.500000  0.917058  0.388935  1
  S  S61  1  0.083854  0.041524  0.389260  1
  S  S62  1  0.167056  0.166560  0.389979  1
  S  S63  1  0.250296  0.291493  0.388784  1
  S  S64  1  0.333310  0.416407  0.390073  1
  S  S65  1  0.416816  0.541565  0.388656  1
  S  S66  1  0.500000  0.666970  0.389874  1
  S  S67  1  0.583179  0.791739  0.388269  1
  S  S68  1  0.666076  0.917167  0.390006  1
  S  S69  1  0.250069  0.041776  0.387969  1
  S  S70  1  0.333297  0.167117  0.388620  1
  S  S71  1  0.416482  0.291522  0.387954  1
  S  S72  1  0.500000  0.416965  0.389026  1
  S  S73  1  0.583184  0.541565  0.388656  1
  S  S74  1  0.666502  0.667074  0.389470  1
  S  S75  1  0.748981  0.792274  0.387888  1
  S  S76  1  0.832203  0.917189  0.387986  1
  S  S77  1  0.417022  0.041861  0.388929  1
  S  S78  1  0.500000  0.167163  0.390095  1
  S  S79  1  0.583518  0.291522  0.387954  1
  S  S80  1  0.666690  0.416407  0.390073  1
  S  S81  1  0.750480  0.541216  0.389283  1
  S  S82  1  0.832895  0.666438  0.390065  1
  S  S83  1  0.918202  0.790899  0.394347  1
  S  S84  1  -0.000000  0.917119  0.390059  1
  S  S85  1  0.582978  0.041861  0.388929  1
  S  S86  1  0.666703  0.167117  0.388620  1
  S  S87  1  0.749704  0.291493  0.388784  1
  S  S88  1  0.833247  0.416483  0.388029  1
  S  S89  1  0.916799  0.540538  0.387844  1
  S  S90  1  -0.000000  0.668131  0.394348  1
  S  S91  1  0.749931  0.041776  0.387969  1
  S  S92  1  0.832944  0.166560  0.389979  1
  S  S93  1  0.916964  0.291250  0.388825  1
  S  S94  1  -0.000000  0.415843  0.390086  1
  S  S95  1  0.916146  0.041524  0.389260  1
  S  S96  1  0.000000  0.166591  0.388620  1
  S  S97  1  0.081798  0.790899  0.605653  1
  S  S98  1  0.167797  0.917189  0.612014  1
  S  S99  1  0.083201  0.540538  0.612156  1
  S  S100  1  0.167105  0.666438  0.609935  1
  S  S101  1  0.251019  0.792274  0.612112  1
  S  S102  1  0.333924  0.917167  0.609994  1
  S  S103  1  0.083036  0.291250  0.611175  1
  S  S104  1  0.166753  0.416483  0.611971  1
  S  S105  1  0.249520  0.541216  0.610717  1
  S  S106  1  0.333498  0.667074  0.610530  1
  S  S107  1  0.416821  0.791740  0.611731  1
  S  S108  1  0.500000  0.917058  0.611065  1
  S  S109  1  0.083854  0.041524  0.610740  1
  S  S110  1  0.167056  0.166560  0.610021  1
  S  S111  1  0.250296  0.291493  0.611216  1
  S  S112  1  0.333310  0.416407  0.609927  1
  S  S113  1  0.416816  0.541565  0.611344  1
  S  S114  1  0.500000  0.666970  0.610126  1
  S  S115  1  0.583179  0.791739  0.611731  1
  S  S116  1  0.666076  0.917167  0.609994  1
  S  S117  1  0.250069  0.041776  0.612031  1
  S  S118  1  0.333297  0.167117  0.611380  1
  S  S119  1  0.416482  0.291522  0.612046  1
  S  S120  1  0.500000  0.416965  0.610974  1
  S  S121  1  0.583184  0.541565  0.611344  1
  S  S122  1  0.666502  0.667074  0.610530  1
  S  S123  1  0.748981  0.792274  0.612112  1
  S  S124  1  0.832203  0.917189  0.612014  1
  S  S125  1  0.417022  0.041861  0.611071  1
  S  S126  1  0.500000  0.167163  0.609905  1
  S  S127  1  0.583518  0.291522  0.612046  1
  S  S128  1  0.666690  0.416407  0.609927  1
  S  S129  1  0.750480  0.541216  0.610717  1
  S  S130  1  0.832895  0.666438  0.609935  1
  S  S131  1  0.918202  0.790899  0.605653  1
  S  S132  1  0.000000  0.917119  0.609941  1
  S  S133  1  0.582978  0.041861  0.611071  1
  S  S134  1  0.666703  0.167117  0.611380  1
  S  S135  1  0.749704  0.291493  0.611216  1
  S  S136  1  0.833247  0.416483  0.611971  1
  S  S137  1  0.916799  0.540538  0.612156  1
  S  S138  1  -0.000000  0.668131  0.605652  1
  S  S139  1  0.749931  0.041776  0.612031  1
  S  S140  1  0.832944  0.166560  0.610021  1
  S  S141  1  0.916964  0.291250  0.611175  1
  S  S142  1  -0.000000  0.415843  0.609914  1
  S  S143  1  0.916146  0.041524  0.610740  1
  S  S144  1  0.000000  0.166591  0.611380  1
