# generated using pymatgen
data_CuW47S96
_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   CuW47S96
_chemical_formula_sum   'Cu1 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
  Cu  Cu1  1  -0.000000  0.740280  0.499999  1
  W  W2  1  0.084569  0.876437  0.500002  1
  W  W3  1  0.000000  0.497749  0.500001  1
  W  W4  1  0.081656  0.622071  0.500001  1
  W  W5  1  0.166813  0.752931  0.500002  1
  W  W6  1  0.251020  0.875839  0.500003  1
  W  W7  1  0.000000  0.249596  0.500001  1
  W  W8  1  0.083453  0.374090  0.500000  1
  W  W9  1  0.167456  0.498752  0.500000  1
  W  W10  1  0.249169  0.625467  0.500002  1
  W  W11  1  0.334002  0.750229  0.500001  1
  W  W12  1  0.416938  0.875508  0.500002  1
  W  W13  1  -0.000000  0.000310  0.500003  1
  W  W14  1  0.083439  0.125060  0.500003  1
  W  W15  1  0.166903  0.249779  0.500001  1
  W  W16  1  0.250344  0.374618  0.499999  1
  W  W17  1  0.333228  0.500212  0.500000  1
  W  W18  1  0.416459  0.625271  0.500001  1
  W  W19  1  0.500000  0.750232  0.500002  1
  W  W20  1  0.583062  0.875508  0.500000  1
  W  W21  1  0.167328  0.000998  0.500004  1
  W  W22  1  0.250370  0.125380  0.500002  1
  W  W23  1  0.333574  0.250183  0.499999  1
  W  W24  1  0.416724  0.375295  0.499999  1
  W  W25  1  0.500000  0.500264  0.500000  1
  W  W26  1  0.583541  0.625271  0.500001  1
  W  W27  1  0.665998  0.750229  0.500000  1
  W  W28  1  0.748980  0.875839  0.500001  1
  W  W29  1  0.333762  0.000582  0.500002  1
  W  W30  1  0.416834  0.125457  0.499999  1
  W  W31  1  0.500000  0.250414  0.499998  1
  W  W32  1  0.583276  0.375295  0.499999  1
  W  W33  1  0.666772  0.500212  0.500000  1
  W  W34  1  0.750831  0.625467  0.500001  1
  W  W35  1  0.833187  0.752931  0.500001  1
  W  W36  1  0.915431  0.876437  0.500001  1
  W  W37  1  0.500000  0.000497  0.500000  1
  W  W38  1  0.583166  0.125457  0.499998  1
  W  W39  1  0.666426  0.250183  0.499998  1
  W  W40  1  0.749656  0.374618  0.500000  1
  W  W41  1  0.832544  0.498752  0.500001  1
  W  W42  1  0.918344  0.622071  0.500001  1
  W  W43  1  0.666238  0.000582  0.500000  1
  W  W44  1  0.749630  0.125380  0.500000  1
  W  W45  1  0.833097  0.249779  0.500000  1
  W  W46  1  0.916547  0.374090  0.500000  1
  W  W47  1  0.832672  0.000998  0.500002  1
  W  W48  1  0.916561  0.125060  0.500002  1
  S  S49  1  0.086198  0.793824  0.389070  1
  S  S50  1  0.167867  0.918012  0.389231  1
  S  S51  1  0.083943  0.538908  0.389431  1
  S  S52  1  0.164601  0.667522  0.390688  1
  S  S53  1  0.251462  0.792472  0.389317  1
  S  S54  1  0.333982  0.917372  0.389035  1
  S  S55  1  0.083455  0.291025  0.389142  1
  S  S56  1  0.167009  0.415665  0.389126  1
  S  S57  1  0.249900  0.541985  0.389248  1
  S  S58  1  0.332857  0.666853  0.389294  1
  S  S59  1  0.417014  0.792064  0.389195  1
  S  S60  1  0.500000  0.917192  0.389127  1
  S  S61  1  0.083450  0.041937  0.389124  1
  S  S62  1  0.166818  0.166627  0.389172  1
  S  S63  1  0.250229  0.291468  0.389134  1
  S  S64  1  0.333399  0.416846  0.389230  1
  S  S65  1  0.416600  0.541912  0.389313  1
  S  S66  1  0.500000  0.666814  0.389286  1
  S  S67  1  0.582986  0.792064  0.389196  1
  S  S68  1  0.666018  0.917372  0.389036  1
  S  S69  1  0.250570  0.042304  0.389064  1
  S  S70  1  0.333598  0.167009  0.389128  1
  S  S71  1  0.416752  0.292025  0.389182  1
  S  S72  1  0.500000  0.416981  0.389204  1
  S  S73  1  0.583400  0.541912  0.389313  1
  S  S74  1  0.667143  0.666853  0.389294  1
  S  S75  1  0.748538  0.792472  0.389318  1
  S  S76  1  0.832133  0.918012  0.389232  1
  S  S77  1  0.416893  0.042220  0.389134  1
  S  S78  1  0.500000  0.167163  0.389160  1
  S  S79  1  0.583248  0.292025  0.389182  1
  S  S80  1  0.666601  0.416846  0.389230  1
  S  S81  1  0.750100  0.541985  0.389248  1
  S  S82  1  0.835398  0.667521  0.390688  1
  S  S83  1  0.913802  0.793824  0.389070  1
  S  S84  1  -0.000000  0.916836  0.389597  1
  S  S85  1  0.583107  0.042220  0.389134  1
  S  S86  1  0.666403  0.167009  0.389129  1
  S  S87  1  0.749771  0.291467  0.389134  1
  S  S88  1  0.832991  0.415665  0.389126  1
  S  S89  1  0.916057  0.538908  0.389431  1
  S  S90  1  0.000000  0.658532  0.385602  1
  S  S91  1  0.749430  0.042304  0.389065  1
  S  S92  1  0.833182  0.166627  0.389172  1
  S  S93  1  0.916545  0.291024  0.389142  1
  S  S94  1  0.000000  0.415088  0.388845  1
  S  S95  1  0.916550  0.041937  0.389124  1
  S  S96  1  -0.000000  0.166483  0.389163  1
  S  S97  1  0.086198  0.793824  0.610929  1
  S  S98  1  0.167868  0.918012  0.610766  1
  S  S99  1  0.083943  0.538908  0.610569  1
  S  S100  1  0.164602  0.667521  0.609311  1
  S  S101  1  0.251462  0.792472  0.610680  1
  S  S102  1  0.333982  0.917372  0.610963  1
  S  S103  1  0.083455  0.291024  0.610858  1
  S  S104  1  0.167009  0.415665  0.610874  1
  S  S105  1  0.249900  0.541985  0.610751  1
  S  S106  1  0.332857  0.666854  0.610705  1
  S  S107  1  0.417014  0.792064  0.610803  1
  S  S108  1  0.500000  0.917192  0.610871  1
  S  S109  1  0.083451  0.041937  0.610874  1
  S  S110  1  0.166818  0.166627  0.610827  1
  S  S111  1  0.250229  0.291468  0.610867  1
  S  S112  1  0.333399  0.416846  0.610770  1
  S  S113  1  0.416600  0.541912  0.610687  1
  S  S114  1  0.500000  0.666814  0.610713  1
  S  S115  1  0.582986  0.792064  0.610803  1
  S  S116  1  0.666018  0.917372  0.610964  1
  S  S117  1  0.250570  0.042304  0.610933  1
  S  S118  1  0.333597  0.167009  0.610872  1
  S  S119  1  0.416752  0.292026  0.610819  1
  S  S120  1  0.500000  0.416981  0.610796  1
  S  S121  1  0.583400  0.541912  0.610687  1
  S  S122  1  0.667143  0.666853  0.610705  1
  S  S123  1  0.748538  0.792472  0.610681  1
  S  S124  1  0.832133  0.918012  0.610767  1
  S  S125  1  0.416893  0.042220  0.610866  1
  S  S126  1  0.500000  0.167163  0.610842  1
  S  S127  1  0.583248  0.292026  0.610820  1
  S  S128  1  0.666601  0.416846  0.610770  1
  S  S129  1  0.750100  0.541985  0.610751  1
  S  S130  1  0.835398  0.667521  0.609311  1
  S  S131  1  0.913802  0.793824  0.610930  1
  S  S132  1  0.000000  0.916836  0.610401  1
  S  S133  1  0.583107  0.042220  0.610866  1
  S  S134  1  0.666403  0.167009  0.610872  1
  S  S135  1  0.749771  0.291468  0.610867  1
  S  S136  1  0.832991  0.415665  0.610874  1
  S  S137  1  0.916057  0.538908  0.610568  1
  S  S138  1  -0.000000  0.658531  0.614397  1
  S  S139  1  0.749430  0.042304  0.610935  1
  S  S140  1  0.833182  0.166627  0.610827  1
  S  S141  1  0.916545  0.291025  0.610858  1
  S  S142  1  -0.000000  0.415088  0.611155  1
  S  S143  1  0.916550  0.041937  0.610874  1
  S  S144  1  0.000000  0.166483  0.610836  1
