# 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  0.750209  0.500000  1
  W  W2  1  0.085653  0.878006  0.500000  1
  W  W3  1  0.000000  0.499515  0.500000  1
  W  W4  1  0.084984  0.621628  0.500000  1
  W  W5  1  0.170813  0.750389  0.500000  1
  W  W6  1  0.250346  0.875248  0.500000  1
  W  W7  1  0.000000  0.249932  0.500000  1
  W  W8  1  0.083523  0.374536  0.500000  1
  W  W9  1  0.166607  0.499300  0.500000  1
  W  W10  1  0.250386  0.624749  0.500000  1
  W  W11  1  0.333793  0.750407  0.500000  1
  W  W12  1  0.417069  0.875171  0.500000  1
  W  W13  1  0.000000  0.000487  0.500000  1
  W  W14  1  0.083539  0.125207  0.500000  1
  W  W15  1  0.166751  0.249943  0.500000  1
  W  W16  1  0.250204  0.374714  0.500000  1
  W  W17  1  0.333452  0.499723  0.500000  1
  W  W18  1  0.416888  0.625004  0.500000  1
  W  W19  1  0.500000  0.750008  0.500000  1
  W  W20  1  0.582931  0.875171  0.500000  1
  W  W21  1  0.167418  0.000293  0.500000  1
  W  W22  1  0.250209  0.125265  0.500000  1
  W  W23  1  0.333456  0.249999  0.500000  1
  W  W24  1  0.416735  0.374916  0.500000  1
  W  W25  1  0.500000  0.499905  0.500000  1
  W  W26  1  0.583112  0.625004  0.500000  1
  W  W27  1  0.666207  0.750407  0.500000  1
  W  W28  1  0.749654  0.875248  0.500000  1
  W  W29  1  0.333663  0.000404  0.500000  1
  W  W30  1  0.416783  0.125120  0.500000  1
  W  W31  1  0.500000  0.250016  0.500000  1
  W  W32  1  0.583265  0.374916  0.500000  1
  W  W33  1  0.666548  0.499723  0.500000  1
  W  W34  1  0.749614  0.624749  0.500000  1
  W  W35  1  0.829187  0.750389  0.500000  1
  W  W36  1  0.914347  0.878006  0.500000  1
  W  W37  1  0.500000  0.000150  0.500000  1
  W  W38  1  0.583217  0.125120  0.500000  1
  W  W39  1  0.666544  0.249999  0.500000  1
  W  W40  1  0.749796  0.374714  0.500000  1
  W  W41  1  0.833393  0.499300  0.500000  1
  W  W42  1  0.915016  0.621628  0.500000  1
  W  W43  1  0.666337  0.000404  0.500000  1
  W  W44  1  0.749791  0.125265  0.500000  1
  W  W45  1  0.833249  0.249943  0.500000  1
  W  W46  1  0.916477  0.374536  0.500000  1
  W  W47  1  0.832581  0.000293  0.500000  1
  W  W48  1  0.916461  0.125207  0.500000  1
  S  S49  1  0.081927  0.791022  0.395030  1
  S  S50  1  0.168077  0.917569  0.387986  1
  S  S51  1  0.083476  0.540068  0.388006  1
  S  S52  1  0.166927  0.666516  0.389963  1
  S  S53  1  0.251488  0.792386  0.387939  1
  S  S54  1  0.333809  0.916990  0.389399  1
  S  S55  1  0.083371  0.291431  0.389142  1
  S  S56  1  0.166880  0.416121  0.389188  1
  S  S57  1  0.250185  0.541299  0.389319  1
  S  S58  1  0.333687  0.666694  0.389327  1
  S  S59  1  0.417028  0.791834  0.389169  1
  S  S60  1  0.500000  0.916899  0.389039  1
  S  S61  1  0.083607  0.041991  0.389327  1
  S  S62  1  0.166793  0.166767  0.389156  1
  S  S63  1  0.250109  0.291506  0.389179  1
  S  S64  1  0.333447  0.416489  0.389182  1
  S  S65  1  0.416712  0.541592  0.389298  1
  S  S66  1  0.500000  0.666666  0.389138  1
  S  S67  1  0.582972  0.791834  0.389169  1
  S  S68  1  0.666191  0.916990  0.389399  1
  S  S69  1  0.250435  0.042089  0.389166  1
  S  S70  1  0.333506  0.166780  0.389177  1
  S  S71  1  0.416725  0.291648  0.389195  1
  S  S72  1  0.500000  0.416614  0.389214  1
  S  S73  1  0.583288  0.541592  0.389298  1
  S  S74  1  0.666313  0.666695  0.389328  1
  S  S75  1  0.748512  0.792387  0.387939  1
  S  S76  1  0.831923  0.917569  0.387986  1
  S  S77  1  0.416844  0.041865  0.389130  1
  S  S78  1  0.500000  0.166752  0.389175  1
  S  S79  1  0.583275  0.291648  0.389195  1
  S  S80  1  0.666553  0.416489  0.389182  1
  S  S81  1  0.749815  0.541299  0.389319  1
  S  S82  1  0.833073  0.666516  0.389963  1
  S  S83  1  0.918073  0.791022  0.395030  1
  S  S84  1  -0.000000  0.917089  0.389895  1
  S  S85  1  0.583156  0.041865  0.389130  1
  S  S86  1  0.666494  0.166780  0.389177  1
  S  S87  1  0.749891  0.291506  0.389179  1
  S  S88  1  0.833120  0.416121  0.389188  1
  S  S89  1  0.916524  0.540068  0.388006  1
  S  S90  1  -0.000000  0.667819  0.395015  1
  S  S91  1  0.749565  0.042089  0.389166  1
  S  S92  1  0.833207  0.166767  0.389156  1
  S  S93  1  0.916629  0.291431  0.389142  1
  S  S94  1  0.000000  0.416058  0.389406  1
  S  S95  1  0.916393  0.041991  0.389327  1
  S  S96  1  0.000000  0.166674  0.389288  1
  S  S97  1  0.081927  0.791022  0.604970  1
  S  S98  1  0.168077  0.917569  0.612014  1
  S  S99  1  0.083476  0.540068  0.611994  1
  S  S100  1  0.166927  0.666516  0.610037  1
  S  S101  1  0.251488  0.792386  0.612061  1
  S  S102  1  0.333809  0.916990  0.610601  1
  S  S103  1  0.083371  0.291431  0.610858  1
  S  S104  1  0.166880  0.416121  0.610812  1
  S  S105  1  0.250185  0.541299  0.610681  1
  S  S106  1  0.333687  0.666694  0.610673  1
  S  S107  1  0.417028  0.791834  0.610831  1
  S  S108  1  0.500000  0.916899  0.610961  1
  S  S109  1  0.083607  0.041991  0.610673  1
  S  S110  1  0.166793  0.166767  0.610844  1
  S  S111  1  0.250109  0.291506  0.610821  1
  S  S112  1  0.333447  0.416489  0.610818  1
  S  S113  1  0.416712  0.541592  0.610702  1
  S  S114  1  0.500000  0.666666  0.610862  1
  S  S115  1  0.582972  0.791834  0.610831  1
  S  S116  1  0.666191  0.916990  0.610601  1
  S  S117  1  0.250435  0.042089  0.610834  1
  S  S118  1  0.333506  0.166780  0.610823  1
  S  S119  1  0.416725  0.291648  0.610805  1
  S  S120  1  0.500000  0.416614  0.610786  1
  S  S121  1  0.583288  0.541592  0.610702  1
  S  S122  1  0.666313  0.666695  0.610672  1
  S  S123  1  0.748512  0.792387  0.612061  1
  S  S124  1  0.831923  0.917569  0.612014  1
  S  S125  1  0.416844  0.041865  0.610870  1
  S  S126  1  0.500000  0.166752  0.610825  1
  S  S127  1  0.583275  0.291648  0.610805  1
  S  S128  1  0.666553  0.416489  0.610818  1
  S  S129  1  0.749815  0.541299  0.610681  1
  S  S130  1  0.833073  0.666516  0.610037  1
  S  S131  1  0.918073  0.791022  0.604970  1
  S  S132  1  -0.000000  0.917089  0.610105  1
  S  S133  1  0.583156  0.041865  0.610870  1
  S  S134  1  0.666494  0.166780  0.610823  1
  S  S135  1  0.749891  0.291506  0.610821  1
  S  S136  1  0.833120  0.416121  0.610812  1
  S  S137  1  0.916524  0.540068  0.611994  1
  S  S138  1  -0.000000  0.667819  0.604985  1
  S  S139  1  0.749565  0.042089  0.610834  1
  S  S140  1  0.833207  0.166767  0.610844  1
  S  S141  1  0.916629  0.291431  0.610858  1
  S  S142  1  0.000000  0.416058  0.610594  1
  S  S143  1  0.916393  0.041991  0.610673  1
  S  S144  1  0.000000  0.166674  0.610712  1
