# 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  0.749852  0.500000  1
  W  W2  1  0.086684  0.877864  0.500000  1
  W  W3  1  0.000000  0.497762  0.500000  1
  W  W4  1  0.084526  0.620942  0.500000  1
  W  W5  1  0.171105  0.751097  0.500000  1
  W  W6  1  0.251916  0.876142  0.500000  1
  W  W7  1  0.000000  0.248954  0.500000  1
  W  W8  1  0.083389  0.373387  0.500000  1
  W  W9  1  0.166192  0.498107  0.500000  1
  W  W10  1  0.249708  0.625142  0.500000  1
  W  W11  1  0.334556  0.751292  0.500000  1
  W  W12  1  0.417502  0.876005  0.500000  1
  W  W13  1  -0.000001  -0.000430  0.500001  1
  W  W14  1  0.083378  0.124706  0.500000  1
  W  W15  1  0.166695  0.249270  0.500000  1
  W  W16  1  0.250174  0.374490  0.500000  1
  W  W17  1  0.333517  0.499984  0.500000  1
  W  W18  1  0.416728  0.625156  0.500000  1
  W  W19  1  0.500000  0.750460  0.500000  1
  W  W20  1  0.582498  0.876005  0.500000  1
  W  W21  1  0.168675  0.000483  0.500000  1
  W  W22  1  0.250380  0.125209  0.500000  1
  W  W23  1  0.333627  0.250102  0.500000  1
  W  W24  1  0.416684  0.375260  0.500000  1
  W  W25  1  0.500000  0.500342  0.500000  1
  W  W26  1  0.583272  0.625156  0.500000  1
  W  W27  1  0.665444  0.751292  0.500000  1
  W  W28  1  0.748084  0.876142  0.500000  1
  W  W29  1  0.334372  0.000893  0.500000  1
  W  W30  1  0.417169  0.125452  0.500000  1
  W  W31  1  0.500000  0.250274  0.500000  1
  W  W32  1  0.583316  0.375260  0.500000  1
  W  W33  1  0.666483  0.499984  0.500000  1
  W  W34  1  0.750292  0.625142  0.500000  1
  W  W35  1  0.828895  0.751097  0.500000  1
  W  W36  1  0.913316  0.877864  0.500000  1
  W  W37  1  0.500000  0.000723  0.500000  1
  W  W38  1  0.582831  0.125452  0.500000  1
  W  W39  1  0.666373  0.250102  0.500000  1
  W  W40  1  0.749826  0.374490  0.500000  1
  W  W41  1  0.833808  0.498107  0.500000  1
  W  W42  1  0.915474  0.620942  0.500000  1
  W  W43  1  0.665628  0.000893  0.500000  1
  W  W44  1  0.749620  0.125209  0.500000  1
  W  W45  1  0.833305  0.249270  0.500000  1
  W  W46  1  0.916611  0.373387  0.500000  1
  W  W47  1  0.831325  0.000483  0.500000  1
  W  W48  1  0.916622  0.124706  0.500000  1
  S  S49  1  0.088515  0.794320  0.389518  1
  S  S50  1  0.169288  0.918025  0.388303  1
  S  S51  1  0.083323  0.538842  0.388379  1
  S  S52  1  0.166121  0.666915  0.390477  1
  S  S53  1  0.252475  0.793114  0.388317  1
  S  S54  1  0.334703  0.917765  0.388789  1
  S  S55  1  0.083306  0.290432  0.389058  1
  S  S56  1  0.166675  0.415243  0.389148  1
  S  S57  1  0.249668  0.541429  0.389800  1
  S  S58  1  0.333295  0.667096  0.389724  1
  S  S59  1  0.417435  0.792522  0.389134  1
  S  S60  1  0.500000  0.917692  0.388790  1
  S  S61  1  0.083704  0.041258  0.389674  1
  S  S62  1  0.166758  0.166234  0.389082  1
  S  S63  1  0.250100  0.291272  0.389425  1
  S  S64  1  0.333329  0.416677  0.389228  1
  S  S65  1  0.416660  0.541880  0.389220  1
  S  S66  1  0.500000  0.666915  0.389290  1
  S  S67  1  0.582565  0.792522  0.389134  1
  S  S68  1  0.665297  0.917765  0.388789  1
  S  S69  1  0.251143  0.042329  0.388997  1
  S  S70  1  0.333636  0.166885  0.389372  1
  S  S71  1  0.416826  0.291968  0.389344  1
  S  S72  1  0.500000  0.416999  0.389308  1
  S  S73  1  0.583340  0.541880  0.389220  1
  S  S74  1  0.666705  0.667096  0.389724  1
  S  S75  1  0.747525  0.793114  0.388317  1
  S  S76  1  0.830712  0.918025  0.388303  1
  S  S77  1  0.417165  0.042414  0.388935  1
  S  S78  1  0.500000  0.167205  0.388948  1
  S  S79  1  0.583174  0.291968  0.389344  1
  S  S80  1  0.666671  0.416677  0.389228  1
  S  S81  1  0.750332  0.541429  0.389800  1
  S  S82  1  0.833879  0.666915  0.390477  1
  S  S83  1  0.911485  0.794320  0.389518  1
  S  S84  1  0.000000  0.916058  0.390438  1
  S  S85  1  0.582835  0.042414  0.388936  1
  S  S86  1  0.666364  0.166885  0.389372  1
  S  S87  1  0.749900  0.291272  0.389425  1
  S  S88  1  0.833325  0.415243  0.389148  1
  S  S89  1  0.916677  0.538842  0.388379  1
  S  S90  1  0.000000  0.661327  0.389560  1
  S  S91  1  0.748857  0.042329  0.388997  1
  S  S92  1  0.833242  0.166234  0.389082  1
  S  S93  1  0.916694  0.290432  0.389058  1
  S  S94  1  0.000000  0.414712  0.388939  1
  S  S95  1  0.916296  0.041258  0.389674  1
  S  S96  1  -0.000000  0.165915  0.389059  1
  S  S97  1  0.088515  0.794320  0.610482  1
  S  S98  1  0.169288  0.918025  0.611697  1
  S  S99  1  0.083323  0.538842  0.611620  1
  S  S100  1  0.166121  0.666915  0.609523  1
  S  S101  1  0.252475  0.793114  0.611683  1
  S  S102  1  0.334703  0.917765  0.611211  1
  S  S103  1  0.083306  0.290432  0.610942  1
  S  S104  1  0.166675  0.415243  0.610852  1
  S  S105  1  0.249668  0.541429  0.610200  1
  S  S106  1  0.333295  0.667096  0.610276  1
  S  S107  1  0.417435  0.792522  0.610866  1
  S  S108  1  0.500000  0.917692  0.611210  1
  S  S109  1  0.083704  0.041258  0.610326  1
  S  S110  1  0.166758  0.166234  0.610918  1
  S  S111  1  0.250100  0.291272  0.610575  1
  S  S112  1  0.333329  0.416677  0.610772  1
  S  S113  1  0.416660  0.541880  0.610780  1
  S  S114  1  0.500000  0.666915  0.610710  1
  S  S115  1  0.582565  0.792522  0.610866  1
  S  S116  1  0.665297  0.917765  0.611211  1
  S  S117  1  0.251143  0.042329  0.611003  1
  S  S118  1  0.333636  0.166885  0.610628  1
  S  S119  1  0.416826  0.291968  0.610657  1
  S  S120  1  0.500000  0.416999  0.610692  1
  S  S121  1  0.583340  0.541880  0.610780  1
  S  S122  1  0.666705  0.667096  0.610276  1
  S  S123  1  0.747525  0.793114  0.611683  1
  S  S124  1  0.830712  0.918025  0.611697  1
  S  S125  1  0.417165  0.042414  0.611065  1
  S  S126  1  0.500000  0.167205  0.611052  1
  S  S127  1  0.583174  0.291968  0.610657  1
  S  S128  1  0.666671  0.416677  0.610772  1
  S  S129  1  0.750332  0.541429  0.610200  1
  S  S130  1  0.833879  0.666915  0.609523  1
  S  S131  1  0.911485  0.794320  0.610482  1
  S  S132  1  0.000000  0.916058  0.609562  1
  S  S133  1  0.582835  0.042414  0.611065  1
  S  S134  1  0.666364  0.166885  0.610628  1
  S  S135  1  0.749900  0.291272  0.610575  1
  S  S136  1  0.833325  0.415243  0.610852  1
  S  S137  1  0.916677  0.538842  0.611620  1
  S  S138  1  0.000000  0.661327  0.610440  1
  S  S139  1  0.748857  0.042329  0.611004  1
  S  S140  1  0.833242  0.166234  0.610918  1
  S  S141  1  0.916694  0.290432  0.610942  1
  S  S142  1  0.000000  0.414712  0.611061  1
  S  S143  1  0.916295  0.041258  0.610326  1
  S  S144  1  0.000000  0.165915  0.610941  1
