# 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  0.791694  0.370322  1
  W  W2  1  0.001063  0.750617  0.505288  1
  W  W3  1  0.083333  0.873929  0.505283  1
  W  W4  1  -0.000003  0.500691  0.500046  1
  W  W5  1  0.083333  0.626826  0.502263  1
  W  W6  1  0.165603  0.750617  0.505288  1
  W  W7  1  0.248363  0.874154  0.502238  1
  W  W8  1  0.000071  0.250148  0.499400  1
  W  W9  1  0.083333  0.375437  0.499731  1
  W  W10  1  0.166669  0.500691  0.500046  1
  W  W11  1  0.249590  0.625734  0.500071  1
  W  W12  1  0.332590  0.750021  0.499993  1
  W  W13  1  0.416265  0.874602  0.499881  1
  W  W14  1  0.000408  -0.000613  0.500075  1
  W  W15  1  0.083333  0.124943  0.499307  1
  W  W16  1  0.166596  0.250148  0.499400  1
  W  W17  1  0.249879  0.375322  0.499619  1
  W  W18  1  0.333171  0.500392  0.499461  1
  W  W19  1  0.416567  0.625105  0.499201  1
  W  W20  1  0.499773  0.749888  0.499073  1
  W  W21  1  0.583333  0.874706  0.499440  1
  W  W22  1  0.166258  -0.000613  0.500075  1
  W  W23  1  0.249729  0.124761  0.499411  1
  W  W24  1  0.333163  0.249984  0.499598  1
  W  W25  1  0.416567  0.375110  0.499676  1
  W  W26  1  0.499959  0.500098  0.499356  1
  W  W27  1  0.583333  0.625030  0.498984  1
  W  W28  1  0.666894  0.749888  0.499073  1
  W  W29  1  0.750402  0.874602  0.499881  1
  W  W30  1  0.332812  -0.000363  0.500009  1
  W  W31  1  0.416459  0.124700  0.499751  1
  W  W32  1  0.499919  0.249847  0.499893  1
  W  W33  1  0.583333  0.374998  0.499781  1
  W  W34  1  0.666708  0.500098  0.499356  1
  W  W35  1  0.750099  0.625105  0.499202  1
  W  W36  1  0.834077  0.750022  0.499994  1
  W  W37  1  0.918304  0.874154  0.502238  1
  W  W38  1  0.499807  -0.000397  0.499838  1
  W  W39  1  0.583333  0.124659  0.499931  1
  W  W40  1  0.666747  0.249847  0.499893  1
  W  W41  1  0.750100  0.375110  0.499676  1
  W  W42  1  0.833496  0.500392  0.499461  1
  W  W43  1  0.917077  0.625734  0.500072  1
  W  W44  1  0.666860  -0.000397  0.499838  1
  W  W45  1  0.750207  0.124700  0.499751  1
  W  W46  1  0.833503  0.249984  0.499598  1
  W  W47  1  0.916788  0.375322  0.499619  1
  W  W48  1  0.833855  -0.000363  0.500009  1
  W  W49  1  0.916937  0.124761  0.499411  1
  S  S50  1  0.165171  0.914095  0.391316  1
  S  S51  1  0.083333  0.543352  0.390337  1
  S  S52  1  0.164853  0.669198  0.391297  1
  S  S53  1  0.246726  0.791849  0.391321  1
  S  S54  1  0.331858  0.915824  0.390278  1
  S  S55  1  0.083333  0.292063  0.388802  1
  S  S56  1  0.166537  0.417343  0.389128  1
  S  S57  1  0.249573  0.542469  0.389095  1
  S  S58  1  0.332892  0.666936  0.388895  1
  S  S59  1  0.415820  0.791598  0.388856  1
  S  S60  1  0.499605  0.916346  0.389019  1
  S  S61  1  0.083333  0.041262  0.388977  1
  S  S62  1  0.166636  0.166678  0.388614  1
  S  S63  1  0.249952  0.291894  0.388843  1
  S  S64  1  0.333226  0.416902  0.388906  1
  S  S65  1  0.416526  0.541748  0.388548  1
  S  S66  1  0.499856  0.666674  0.388239  1
  S  S67  1  0.583333  0.791572  0.388437  1
  S  S68  1  0.667062  0.916346  0.389019  1
  S  S69  1  0.249539  0.040991  0.389079  1
  S  S70  1  0.333233  0.166486  0.388928  1
  S  S71  1  0.416655  0.291620  0.389103  1
  S  S72  1  0.499987  0.416597  0.388938  1
  S  S73  1  0.583333  0.541606  0.388450  1
  S  S74  1  0.666811  0.666674  0.388239  1
  S  S75  1  0.750847  0.791598  0.388857  1
  S  S76  1  0.834808  0.915825  0.390278  1
  S  S77  1  0.416288  0.041177  0.389207  1
  S  S78  1  0.499957  0.166391  0.389252  1
  S  S79  1  0.583333  0.291510  0.389280  1
  S  S80  1  0.666680  0.416597  0.388938  1
  S  S81  1  0.750141  0.541748  0.388548  1
  S  S82  1  0.833774  0.666936  0.388896  1
  S  S83  1  0.919941  0.791849  0.391321  1
  S  S84  1  0.001495  0.914095  0.391316  1
  S  S85  1  0.583333  0.041280  0.389231  1
  S  S86  1  0.666709  0.166391  0.389252  1
  S  S87  1  0.750012  0.291620  0.389103  1
  S  S88  1  0.833440  0.416902  0.388906  1
  S  S89  1  0.917094  0.542469  0.389095  1
  S  S90  1  0.001814  0.669198  0.391297  1
  S  S91  1  0.750378  0.041177  0.389206  1
  S  S92  1  0.833434  0.166486  0.388928  1
  S  S93  1  0.916715  0.291894  0.388843  1
  S  S94  1  0.000130  0.417342  0.389128  1
  S  S95  1  0.917127  0.040991  0.389079  1
  S  S96  1  0.000031  0.166678  0.388614  1
  S  S97  1  0.083333  0.791706  0.616086  1
  S  S98  1  0.165983  0.917092  0.613865  1
  S  S99  1  0.083333  0.542063  0.611121  1
  S  S100  1  0.167455  0.667093  0.613882  1
  S  S101  1  0.250150  0.790938  0.613851  1
  S  S102  1  0.333216  0.916433  0.611049  1
  S  S103  1  0.083333  0.291856  0.610196  1
  S  S104  1  0.166672  0.417067  0.610490  1
  S  S105  1  0.250161  0.542190  0.610538  1
  S  S106  1  0.333489  0.666692  0.610423  1
  S  S107  1  0.416562  0.791260  0.610346  1
  S  S108  1  0.499949  0.916203  0.610386  1
  S  S109  1  0.083333  0.041770  0.610442  1
  S  S110  1  0.166551  0.166702  0.610054  1
  S  S111  1  0.249841  0.291824  0.610209  1
  S  S112  1  0.333225  0.416984  0.610252  1
  S  S113  1  0.416667  0.541870  0.610070  1
  S  S114  1  0.500028  0.666644  0.609814  1
  S  S115  1  0.583333  0.791320  0.609845  1
  S  S116  1  0.666718  0.916203  0.610386  1
  S  S117  1  0.249551  0.041565  0.610468  1
  S  S118  1  0.333030  0.166515  0.610207  1
  S  S119  1  0.416474  0.291674  0.610389  1
  S  S120  1  0.499933  0.416835  0.610316  1
  S  S121  1  0.583333  0.541835  0.609961  1
  S  S122  1  0.666638  0.666644  0.609814  1
  S  S123  1  0.750104  0.791260  0.610347  1
  S  S124  1  0.833451  0.916434  0.611048  1
  S  S125  1  0.416408  0.041332  0.610508  1
  S  S126  1  0.499846  0.166369  0.610509  1
  S  S127  1  0.583333  0.291591  0.610542  1
  S  S128  1  0.666734  0.416835  0.610316  1
  S  S129  1  0.750000  0.541870  0.610071  1
  S  S130  1  0.833178  0.666692  0.610424  1
  S  S131  1  0.916517  0.790939  0.613852  1
  S  S132  1  0.000684  0.917093  0.613866  1
  S  S133  1  0.583333  0.041222  0.610512  1
  S  S134  1  0.666821  0.166369  0.610509  1
  S  S135  1  0.750192  0.291674  0.610389  1
  S  S136  1  0.833442  0.416984  0.610253  1
  S  S137  1  0.916506  0.542190  0.610539  1
  S  S138  1  -0.000788  0.667093  0.613883  1
  S  S139  1  0.750259  0.041332  0.610508  1
  S  S140  1  0.833637  0.166515  0.610207  1
  S  S141  1  0.916826  0.291824  0.610209  1
  S  S142  1  -0.000005  0.417067  0.610490  1
  S  S143  1  0.917115  0.041565  0.610468  1
  S  S144  1  0.000115  0.166702  0.610054  1
