# generated using pymatgen
data_CuW48S95
_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   CuW48S95
_chemical_formula_sum   'Cu1 W48 S95'
_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  0.083333  0.791678  0.369736  1
  W  W2  1  0.001105  0.750644  0.505567  1
  W  W3  1  0.083333  0.873882  0.505560  1
  W  W4  1  0.000030  0.500806  0.500157  1
  W  W5  1  0.083333  0.626899  0.502620  1
  W  W6  1  0.165561  0.750644  0.505567  1
  W  W7  1  0.248299  0.874128  0.502567  1
  W  W8  1  0.000071  0.250069  0.499236  1
  W  W9  1  0.083333  0.375467  0.499548  1
  W  W10  1  0.166636  0.500806  0.500157  1
  W  W11  1  0.249519  0.625797  0.500286  1
  W  W12  1  0.332503  0.750085  0.500178  1
  W  W13  1  0.416170  0.874591  0.499993  1
  W  W14  1  0.000405  -0.000730  0.500332  1
  W  W15  1  0.083333  0.124737  0.499304  1
  W  W16  1  0.166596  0.250070  0.499236  1
  W  W17  1  0.249884  0.375336  0.499444  1
  W  W18  1  0.333099  0.500518  0.499386  1
  W  W19  1  0.416440  0.625210  0.499082  1
  W  W20  1  0.499725  0.749935  0.498951  1
  W  W21  1  0.583333  0.874687  0.499316  1
  W  W22  1  0.166262  -0.000730  0.500332  1
  W  W23  1  0.249682  0.124614  0.499404  1
  W  W24  1  0.333144  0.249909  0.499461  1
  W  W25  1  0.416509  0.375157  0.499465  1
  W  W26  1  0.499949  0.500165  0.499095  1
  W  W27  1  0.583333  0.625135  0.498715  1
  W  W28  1  0.666942  0.749935  0.498951  1
  W  W29  1  0.750496  0.874591  0.499993  1
  W  W30  1  0.332737  -0.000458  0.500187  1
  W  W31  1  0.416430  0.124666  0.499702  1
  W  W32  1  0.499925  0.249835  0.499759  1
  W  W33  1  0.583333  0.375028  0.499510  1
  W  W34  1  0.666718  0.500165  0.499095  1
  W  W35  1  0.750227  0.625210  0.499082  1
  W  W36  1  0.834164  0.750085  0.500178  1
  W  W37  1  0.918368  0.874128  0.502567  1
  W  W38  1  0.499772  -0.000434  0.499815  1
  W  W39  1  0.583333  0.124611  0.499862  1
  W  W40  1  0.666741  0.249835  0.499759  1
  W  W41  1  0.750157  0.375157  0.499465  1
  W  W42  1  0.833568  0.500518  0.499386  1
  W  W43  1  0.917148  0.625797  0.500286  1
  W  W44  1  0.666895  -0.000434  0.499815  1
  W  W45  1  0.750236  0.124666  0.499702  1
  W  W46  1  0.833523  0.249909  0.499461  1
  W  W47  1  0.916782  0.375336  0.499444  1
  W  W48  1  0.833930  -0.000459  0.500187  1
  W  W49  1  0.916985  0.124614  0.499404  1
  S  S50  1  0.165097  0.913940  0.391594  1
  S  S51  1  0.083333  0.543530  0.390589  1
  S  S52  1  0.164730  0.669336  0.391588  1
  S  S53  1  0.246521  0.791886  0.391572  1
  S  S54  1  0.331714  0.915761  0.390513  1
  S  S55  1  0.083333  0.292018  0.388732  1
  S  S56  1  0.166546  0.417532  0.389131  1
  S  S57  1  0.249455  0.542669  0.389181  1
  S  S58  1  0.332645  0.667085  0.389042  1
  S  S59  1  0.415612  0.791634  0.388906  1
  S  S60  1  0.499489  0.916284  0.389049  1
  S  S61  1  0.083333  0.040964  0.389202  1
  S  S62  1  0.166614  0.166475  0.388635  1
  S  S63  1  0.249944  0.291867  0.388797  1
  S  S64  1  0.333160  0.417034  0.388862  1
  S  S65  1  0.416381  0.541878  0.388485  1
  S  S66  1  0.499727  0.666776  0.388114  1
  S  S67  1  0.583333  0.791598  0.388358  1
  S  S68  1  0.667177  0.916284  0.389049  1
  S  S69  1  0.249443  0.040769  0.389212  1
  S  S70  1  0.333160  0.166340  0.388959  1
  S  S71  1  0.416622  0.291595  0.389109  1
  S  S72  1  0.499944  0.416635  0.388823  1
  S  S73  1  0.583333  0.541702  0.388287  1
  S  S74  1  0.666939  0.666776  0.388114  1
  S  S75  1  0.751055  0.791634  0.388906  1
  S  S76  1  0.834953  0.915761  0.390513  1
  S  S77  1  0.416161  0.041070  0.389322  1
  S  S78  1  0.499931  0.166320  0.389294  1
  S  S79  1  0.583333  0.291478  0.389212  1
  S  S80  1  0.666723  0.416635  0.388823  1
  S  S81  1  0.750286  0.541878  0.388485  1
  S  S82  1  0.834022  0.667085  0.389042  1
  S  S83  1  0.920146  0.791885  0.391572  1
  S  S84  1  0.001570  0.913940  0.391594  1
  S  S85  1  0.583333  0.041207  0.389275  1
  S  S86  1  0.666736  0.166320  0.389294  1
  S  S87  1  0.750044  0.291595  0.389109  1
  S  S88  1  0.833506  0.417034  0.388862  1
  S  S89  1  0.917212  0.542669  0.389181  1
  S  S90  1  0.001937  0.669336  0.391588  1
  S  S91  1  0.750505  0.041070  0.389321  1
  S  S92  1  0.833507  0.166340  0.388959  1
  S  S93  1  0.916723  0.291867  0.388797  1
  S  S94  1  0.000121  0.417532  0.389131  1
  S  S95  1  0.917224  0.040769  0.389212  1
  S  S96  1  0.000053  0.166475  0.388635  1
  S  S97  1  0.083333  0.791712  0.616452  1
  S  S98  1  0.165952  0.916988  0.614262  1
  S  S99  1  0.083333  0.542099  0.611326  1
  S  S100  1  0.167400  0.667171  0.614268  1
  S  S101  1  0.250074  0.790948  0.614211  1
  S  S102  1  0.333191  0.916390  0.611263  1
  S  S103  1  0.083333  0.291833  0.609861  1
  S  S104  1  0.166670  0.417066  0.610280  1
  S  S105  1  0.250155  0.542266  0.610654  1
  S  S106  1  0.333437  0.666757  0.610539  1
  S  S107  1  0.416545  0.791243  0.610404  1
  S  S108  1  0.499963  0.916152  0.610304  1
  S  S109  1  0.083333  0.041637  0.610650  1
  S  S110  1  0.166534  0.166612  0.609881  1
  S  S111  1  0.249826  0.291814  0.609909  1
  S  S112  1  0.333217  0.417048  0.609986  1
  S  S113  1  0.416663  0.541951  0.609822  1
  S  S114  1  0.500014  0.666682  0.609552  1
  S  S115  1  0.583333  0.791314  0.609674  1
  S  S116  1  0.666704  0.916151  0.610304  1
  S  S117  1  0.249506  0.041495  0.610656  1
  S  S118  1  0.332988  0.166459  0.610045  1
  S  S119  1  0.416452  0.291692  0.610066  1
  S  S120  1  0.499930  0.416896  0.609905  1
  S  S121  1  0.583333  0.541918  0.609566  1
  S  S122  1  0.666652  0.666682  0.609552  1
  S  S123  1  0.750122  0.791243  0.610404  1
  S  S124  1  0.833476  0.916390  0.611263  1
  S  S125  1  0.416401  0.041308  0.610460  1
  S  S126  1  0.499835  0.166374  0.610297  1
  S  S127  1  0.583333  0.291643  0.610228  1
  S  S128  1  0.666737  0.416896  0.609905  1
  S  S129  1  0.750003  0.541951  0.609822  1
  S  S130  1  0.833230  0.666757  0.610539  1
  S  S131  1  0.916593  0.790948  0.614211  1
  S  S132  1  0.000714  0.916988  0.614262  1
  S  S133  1  0.583334  0.041176  0.610378  1
  S  S134  1  0.666832  0.166374  0.610297  1
  S  S135  1  0.750215  0.291692  0.610066  1
  S  S136  1  0.833450  0.417048  0.609986  1
  S  S137  1  0.916511  0.542266  0.610655  1
  S  S138  1  -0.000733  0.667171  0.614268  1
  S  S139  1  0.750266  0.041308  0.610460  1
  S  S140  1  0.833679  0.166459  0.610045  1
  S  S141  1  0.916841  0.291814  0.609909  1
  S  S142  1  -0.000003  0.417066  0.610280  1
  S  S143  1  0.917160  0.041495  0.610656  1
  S  S144  1  0.000133  0.166612  0.609881  1
