# generated using pymatgen
data_ZrW47S96
_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   ZrW47S96
_chemical_formula_sum   'Zr1 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
  Zr  Zr1  1  -0.000000  0.749997  0.500000  1
  W  W2  1  0.085211  0.876338  0.500000  1
  W  W3  1  0.000000  0.498774  0.500000  1
  W  W4  1  0.083751  0.622913  0.500000  1
  W  W5  1  0.168929  0.750761  0.500000  1
  W  W6  1  0.251142  0.875605  0.500000  1
  W  W7  1  0.000000  0.249578  0.500000  1
  W  W8  1  0.083424  0.374310  0.500000  1
  W  W9  1  0.166761  0.499022  0.500000  1
  W  W10  1  0.249932  0.625090  0.500000  1
  W  W11  1  0.334235  0.750463  0.500000  1
  W  W12  1  0.417081  0.875349  0.500000  1
  W  W13  1  -0.000000  -0.000155  0.500000  1
  W  W14  1  0.083412  0.124833  0.500000  1
  W  W15  1  0.166739  0.249694  0.500000  1
  W  W16  1  0.250101  0.374662  0.500000  1
  W  W17  1  0.333324  0.500029  0.500000  1
  W  W18  1  0.416686  0.625160  0.500000  1
  W  W19  1  0.500000  0.750265  0.500000  1
  W  W20  1  0.582919  0.875349  0.500000  1
  W  W21  1  0.167600  0.000512  0.500000  1
  W  W22  1  0.250303  0.125151  0.500000  1
  W  W23  1  0.333458  0.250010  0.500000  1
  W  W24  1  0.416653  0.375079  0.500000  1
  W  W25  1  0.500000  0.500165  0.500000  1
  W  W26  1  0.583314  0.625160  0.500000  1
  W  W27  1  0.665765  0.750463  0.500000  1
  W  W28  1  0.748858  0.875605  0.500000  1
  W  W29  1  0.333817  0.000381  0.500000  1
  W  W30  1  0.416844  0.125182  0.500000  1
  W  W31  1  0.500000  0.250100  0.500000  1
  W  W32  1  0.583347  0.375079  0.500000  1
  W  W33  1  0.666676  0.500029  0.500000  1
  W  W34  1  0.750068  0.625090  0.500000  1
  W  W35  1  0.831071  0.750761  0.500000  1
  W  W36  1  0.914789  0.876338  0.500000  1
  W  W37  1  0.500000  0.000256  0.500000  1
  W  W38  1  0.583156  0.125182  0.500000  1
  W  W39  1  0.666542  0.250010  0.500000  1
  W  W40  1  0.749899  0.374662  0.500000  1
  W  W41  1  0.833239  0.499022  0.500000  1
  W  W42  1  0.916249  0.622913  0.500000  1
  W  W43  1  0.666183  0.000381  0.500000  1
  W  W44  1  0.749697  0.125151  0.500000  1
  W  W45  1  0.833261  0.249694  0.500000  1
  W  W46  1  0.916576  0.374310  0.500000  1
  W  W47  1  0.832400  0.000512  0.500000  1
  W  W48  1  0.916588  0.124833  0.500000  1
  S  S49  1  0.088325  0.794175  0.386312  1
  S  S50  1  0.168035  0.917664  0.389095  1
  S  S51  1  0.083654  0.540106  0.389116  1
  S  S52  1  0.166451  0.666803  0.390120  1
  S  S53  1  0.251634  0.792222  0.389070  1
  S  S54  1  0.334056  0.917135  0.389213  1
  S  S55  1  0.083345  0.291159  0.389356  1
  S  S56  1  0.166798  0.415950  0.389301  1
  S  S57  1  0.249910  0.541599  0.389525  1
  S  S58  1  0.333383  0.666836  0.389471  1
  S  S59  1  0.417131  0.792006  0.389186  1
  S  S60  1  0.500000  0.917037  0.389191  1
  S  S61  1  0.083490  0.041549  0.389481  1
  S  S62  1  0.166731  0.166488  0.389419  1
  S  S63  1  0.250064  0.291425  0.389410  1
  S  S64  1  0.333316  0.416682  0.389496  1
  S  S65  1  0.416649  0.541788  0.389455  1
  S  S66  1  0.500000  0.666800  0.389433  1
  S  S67  1  0.582869  0.792006  0.389186  1
  S  S68  1  0.665944  0.917135  0.389213  1
  S  S69  1  0.250603  0.042071  0.389235  1
  S  S70  1  0.333529  0.166791  0.389384  1
  S  S71  1  0.416721  0.291774  0.389464  1
  S  S72  1  0.500000  0.416802  0.389504  1
  S  S73  1  0.583351  0.541788  0.389455  1
  S  S74  1  0.666617  0.666836  0.389471  1
  S  S75  1  0.748366  0.792222  0.389070  1
  S  S76  1  0.831965  0.917664  0.389095  1
  S  S77  1  0.416918  0.041951  0.389289  1
  S  S78  1  0.500000  0.166855  0.389384  1
  S  S79  1  0.583279  0.291774  0.389464  1
  S  S80  1  0.666684  0.416682  0.389496  1
  S  S81  1  0.750090  0.541599  0.389525  1
  S  S82  1  0.833549  0.666803  0.390120  1
  S  S83  1  0.911675  0.794175  0.386312  1
  S  S84  1  0.000000  0.916404  0.390110  1
  S  S85  1  0.583082  0.041951  0.389289  1
  S  S86  1  0.666471  0.166791  0.389384  1
  S  S87  1  0.749936  0.291425  0.389410  1
  S  S88  1  0.833202  0.415950  0.389301  1
  S  S89  1  0.916346  0.540106  0.389116  1
  S  S90  1  0.000000  0.661627  0.386333  1
  S  S91  1  0.749397  0.042071  0.389235  1
  S  S92  1  0.833269  0.166488  0.389419  1
  S  S93  1  0.916655  0.291159  0.389356  1
  S  S94  1  0.000000  0.415735  0.389305  1
  S  S95  1  0.916510  0.041549  0.389481  1
  S  S96  1  0.000000  0.166375  0.389402  1
  S  S97  1  0.088325  0.794175  0.613688  1
  S  S98  1  0.168035  0.917664  0.610905  1
  S  S99  1  0.083654  0.540106  0.610884  1
  S  S100  1  0.166451  0.666803  0.609880  1
  S  S101  1  0.251634  0.792222  0.610930  1
  S  S102  1  0.334056  0.917135  0.610787  1
  S  S103  1  0.083345  0.291159  0.610644  1
  S  S104  1  0.166798  0.415950  0.610699  1
  S  S105  1  0.249910  0.541599  0.610475  1
  S  S106  1  0.333383  0.666836  0.610529  1
  S  S107  1  0.417131  0.792006  0.610814  1
  S  S108  1  0.500000  0.917037  0.610809  1
  S  S109  1  0.083490  0.041549  0.610519  1
  S  S110  1  0.166731  0.166488  0.610581  1
  S  S111  1  0.250064  0.291425  0.610590  1
  S  S112  1  0.333316  0.416682  0.610504  1
  S  S113  1  0.416649  0.541788  0.610545  1
  S  S114  1  0.500000  0.666800  0.610567  1
  S  S115  1  0.582869  0.792006  0.610814  1
  S  S116  1  0.665944  0.917135  0.610787  1
  S  S117  1  0.250603  0.042071  0.610765  1
  S  S118  1  0.333529  0.166791  0.610616  1
  S  S119  1  0.416721  0.291774  0.610536  1
  S  S120  1  0.500000  0.416802  0.610496  1
  S  S121  1  0.583351  0.541788  0.610545  1
  S  S122  1  0.666617  0.666836  0.610529  1
  S  S123  1  0.748366  0.792222  0.610930  1
  S  S124  1  0.831965  0.917664  0.610905  1
  S  S125  1  0.416918  0.041951  0.610711  1
  S  S126  1  0.500000  0.166855  0.610616  1
  S  S127  1  0.583279  0.291774  0.610536  1
  S  S128  1  0.666684  0.416682  0.610504  1
  S  S129  1  0.750090  0.541599  0.610475  1
  S  S130  1  0.833549  0.666803  0.609880  1
  S  S131  1  0.911675  0.794175  0.613688  1
  S  S132  1  0.000000  0.916404  0.609890  1
  S  S133  1  0.583082  0.041951  0.610711  1
  S  S134  1  0.666471  0.166791  0.610616  1
  S  S135  1  0.749936  0.291425  0.610590  1
  S  S136  1  0.833202  0.415950  0.610699  1
  S  S137  1  0.916346  0.540106  0.610884  1
  S  S138  1  0.000000  0.661627  0.613667  1
  S  S139  1  0.749397  0.042071  0.610765  1
  S  S140  1  0.833269  0.166488  0.610581  1
  S  S141  1  0.916655  0.291159  0.610644  1
  S  S142  1  0.000000  0.415735  0.610695  1
  S  S143  1  0.916510  0.041549  0.610519  1
  S  S144  1  0.000000  0.166375  0.610598  1
