# generated using pymatgen
data_GeW47S96
_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   GeW47S96
_chemical_formula_sum   'Ge1 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
  Ge  Ge1  1  0.000000  0.749301  0.500000  1
  W  W2  1  0.086441  0.877593  0.500001  1
  W  W3  1  0.000000  0.497185  0.500003  1
  W  W4  1  0.084677  0.620852  0.500001  1
  W  W5  1  0.170955  0.750784  0.500000  1
  W  W6  1  0.252303  0.876208  0.500001  1
  W  W7  1  -0.000001  0.248810  0.500003  1
  W  W8  1  0.082686  0.373810  0.500004  1
  W  W9  1  0.166108  0.498138  0.500004  1
  W  W10  1  0.249211  0.625341  0.500001  1
  W  W11  1  0.334492  0.751394  0.500000  1
  W  W12  1  0.417058  0.876241  0.500004  1
  W  W13  1  0.000000  -0.001127  0.500003  1
  W  W14  1  0.084327  0.124565  0.500003  1
  W  W15  1  0.166971  0.248709  0.500005  1
  W  W16  1  0.251039  0.374891  0.500004  1
  W  W17  1  0.333162  0.499796  0.500000  1
  W  W18  1  0.416999  0.625636  0.499999  1
  W  W19  1  0.500000  0.750211  0.500003  1
  W  W20  1  0.582942  0.876241  0.500008  1
  W  W21  1  0.168527  0.000219  0.500003  1
  W  W22  1  0.249531  0.125501  0.500005  1
  W  W23  1  0.333523  0.250143  0.500005  1
  W  W24  1  0.414897  0.375685  0.500001  1
  W  W25  1  0.500000  0.500599  0.499997  1
  W  W26  1  0.583001  0.625636  0.500000  1
  W  W27  1  0.665508  0.751394  0.500007  1
  W  W28  1  0.747698  0.876208  0.500010  1
  W  W29  1  0.334066  0.000241  0.500005  1
  W  W30  1  0.417855  0.126576  0.500005  1
  W  W31  1  0.499998  0.249398  0.500002  1
  W  W32  1  0.585105  0.375686  0.499998  1
  W  W33  1  0.666839  0.499796  0.499998  1
  W  W34  1  0.750789  0.625341  0.500001  1
  W  W35  1  0.829045  0.750784  0.500004  1
  W  W36  1  0.913560  0.877594  0.500005  1
  W  W37  1  0.500000  0.000897  0.500007  1
  W  W38  1  0.582145  0.126575  0.500004  1
  W  W39  1  0.666476  0.250143  0.500000  1
  W  W40  1  0.748961  0.374892  0.499999  1
  W  W41  1  0.833893  0.498138  0.500001  1
  W  W42  1  0.915323  0.620852  0.500001  1
  W  W43  1  0.665934  0.000241  0.500008  1
  W  W44  1  0.750468  0.125502  0.500004  1
  W  W45  1  0.833029  0.248709  0.500000  1
  W  W46  1  0.917314  0.373810  0.500002  1
  W  W47  1  0.831472  0.000219  0.500008  1
  W  W48  1  0.915673  0.124565  0.500003  1
  S  S49  1  0.089272  0.794477  0.388465  1
  S  S50  1  0.169228  0.917745  0.388431  1
  S  S51  1  0.083220  0.538684  0.388462  1
  S  S52  1  0.165817  0.666910  0.390191  1
  S  S53  1  0.252319  0.793070  0.388455  1
  S  S54  1  0.334662  0.917668  0.388277  1
  S  S55  1  0.083425  0.290437  0.389498  1
  S  S56  1  0.166716  0.415066  0.389394  1
  S  S57  1  0.249480  0.541593  0.389805  1
  S  S58  1  0.333116  0.667176  0.389790  1
  S  S59  1  0.417488  0.792674  0.389279  1
  S  S60  1  0.500000  0.917856  0.388974  1
  S  S61  1  0.083574  0.040922  0.389743  1
  S  S62  1  0.166725  0.166266  0.388458  1
  S  S63  1  0.250055  0.291341  0.389409  1
  S  S64  1  0.332966  0.417220  0.388288  1
  S  S65  1  0.416529  0.542134  0.389479  1
  S  S66  1  0.500000  0.667092  0.388944  1
  S  S67  1  0.582512  0.792674  0.389277  1
  S  S68  1  0.665338  0.917669  0.388274  1
  S  S69  1  0.251129  0.042269  0.389222  1
  S  S70  1  0.333340  0.166964  0.389312  1
  S  S71  1  0.416886  0.292127  0.389594  1
  S  S72  1  0.500000  0.416721  0.390278  1
  S  S73  1  0.583471  0.542134  0.389479  1
  S  S74  1  0.666884  0.667176  0.389788  1
  S  S75  1  0.747682  0.793070  0.388451  1
  S  S76  1  0.830773  0.917745  0.388428  1
  S  S77  1  0.416884  0.042839  0.389593  1
  S  S78  1  0.500000  0.167432  0.387795  1
  S  S79  1  0.583112  0.292126  0.389595  1
  S  S80  1  0.667035  0.417220  0.388289  1
  S  S81  1  0.750520  0.541593  0.389805  1
  S  S82  1  0.834183  0.666909  0.390189  1
  S  S83  1  0.910729  0.794477  0.388463  1
  S  S84  1  0.000001  0.915567  0.390189  1
  S  S85  1  0.583115  0.042839  0.389592  1
  S  S86  1  0.666660  0.166964  0.389311  1
  S  S87  1  0.749944  0.291341  0.389411  1
  S  S88  1  0.833285  0.415066  0.389395  1
  S  S89  1  0.916780  0.538684  0.388463  1
  S  S90  1  0.000000  0.660063  0.388386  1
  S  S91  1  0.748871  0.042270  0.389220  1
  S  S92  1  0.833274  0.166266  0.388458  1
  S  S93  1  0.916574  0.290437  0.389498  1
  S  S94  1  0.000000  0.414715  0.388191  1
  S  S95  1  0.916426  0.040922  0.389742  1
  S  S96  1  -0.000000  0.165444  0.389584  1
  S  S97  1  0.089272  0.794477  0.611534  1
  S  S98  1  0.169228  0.917745  0.611567  1
  S  S99  1  0.083221  0.538685  0.611534  1
  S  S100  1  0.165817  0.666910  0.609807  1
  S  S101  1  0.252319  0.793070  0.611544  1
  S  S102  1  0.334662  0.917668  0.611721  1
  S  S103  1  0.083426  0.290437  0.610502  1
  S  S104  1  0.166716  0.415066  0.610605  1
  S  S105  1  0.249480  0.541593  0.610192  1
  S  S106  1  0.333116  0.667176  0.610208  1
  S  S107  1  0.417488  0.792674  0.610718  1
  S  S108  1  0.500001  0.917856  0.611020  1
  S  S109  1  0.083574  0.040921  0.610255  1
  S  S110  1  0.166726  0.166265  0.611541  1
  S  S111  1  0.250056  0.291341  0.610590  1
  S  S112  1  0.332966  0.417220  0.611710  1
  S  S113  1  0.416529  0.542134  0.610520  1
  S  S114  1  0.500000  0.667092  0.611053  1
  S  S115  1  0.582512  0.792674  0.610716  1
  S  S116  1  0.665338  0.917668  0.611718  1
  S  S117  1  0.251129  0.042269  0.610774  1
  S  S118  1  0.333340  0.166964  0.610685  1
  S  S119  1  0.416886  0.292127  0.610405  1
  S  S120  1  0.500000  0.416722  0.609721  1
  S  S121  1  0.583471  0.542134  0.610520  1
  S  S122  1  0.666884  0.667176  0.610207  1
  S  S123  1  0.747681  0.793069  0.611540  1
  S  S124  1  0.830772  0.917745  0.611564  1
  S  S125  1  0.416884  0.042839  0.610403  1
  S  S126  1  0.500000  0.167431  0.612202  1
  S  S127  1  0.583112  0.292126  0.610405  1
  S  S128  1  0.667035  0.417221  0.611712  1
  S  S129  1  0.750520  0.541594  0.610192  1
  S  S130  1  0.834183  0.666910  0.609806  1
  S  S131  1  0.910728  0.794477  0.611533  1
  S  S132  1  0.000001  0.915567  0.609807  1
  S  S133  1  0.583115  0.042839  0.610402  1
  S  S134  1  0.666659  0.166964  0.610686  1
  S  S135  1  0.749943  0.291341  0.610591  1
  S  S136  1  0.833284  0.415067  0.610605  1
  S  S137  1  0.916780  0.538685  0.611534  1
  S  S138  1  0.000000  0.660063  0.611611  1
  S  S139  1  0.748871  0.042269  0.610773  1
  S  S140  1  0.833273  0.166266  0.611541  1
  S  S141  1  0.916574  0.290437  0.610503  1
  S  S142  1  0.000000  0.414716  0.611809  1
  S  S143  1  0.916426  0.040921  0.610254  1
  S  S144  1  -0.000000  0.165443  0.610416  1
