# 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  0.083341  0.794626  0.374982  1
  W  W2  1  0.002612  0.748697  0.504442  1
  W  W3  1  0.083327  0.876803  0.507635  1
  W  W4  1  -0.000034  0.499970  0.500600  1
  W  W5  1  0.083334  0.625355  0.502580  1
  W  W6  1  0.164060  0.748689  0.504449  1
  W  W7  1  0.248355  0.874826  0.502203  1
  W  W8  1  -0.000076  0.250022  0.499662  1
  W  W9  1  0.083334  0.375002  0.499993  1
  W  W10  1  0.166701  0.499968  0.500601  1
  W  W11  1  0.249351  0.625165  0.500284  1
  W  W12  1  0.332077  0.750051  0.499672  1
  W  W13  1  0.416214  0.874789  0.499352  1
  W  W14  1  -0.000012  0.000040  0.501726  1
  W  W15  1  0.083332  0.125170  0.500253  1
  W  W16  1  0.166742  0.250021  0.499661  1
  W  W17  1  0.250047  0.374997  0.499742  1
  W  W18  1  0.333196  0.500132  0.499555  1
  W  W19  1  0.416360  0.625099  0.498882  1
  W  W20  1  0.499563  0.749994  0.498321  1
  W  W21  1  0.583333  0.874855  0.498556  1
  W  W22  1  0.166674  0.000038  0.501723  1
  W  W23  1  0.250039  0.124984  0.499855  1
  W  W24  1  0.333441  0.249987  0.499523  1
  W  W25  1  0.416713  0.375058  0.499477  1
  W  W26  1  0.499936  0.500130  0.499072  1
  W  W27  1  0.583334  0.625160  0.498411  1
  W  W28  1  0.667105  0.749994  0.498321  1
  W  W29  1  0.750452  0.874790  0.499353  1
  W  W30  1  0.333061  -0.000092  0.500225  1
  W  W31  1  0.416689  0.124852  0.499546  1
  W  W32  1  0.500050  0.249938  0.499532  1
  W  W33  1  0.583334  0.375071  0.499396  1
  W  W34  1  0.666732  0.500131  0.499071  1
  W  W35  1  0.750308  0.625101  0.498881  1
  W  W36  1  0.834591  0.750054  0.499670  1
  W  W37  1  0.918310  0.874829  0.502206  1
  W  W38  1  0.499875  -0.000236  0.499242  1
  W  W39  1  0.583333  0.124824  0.499442  1
  W  W40  1  0.666616  0.249940  0.499533  1
  W  W41  1  0.749956  0.375060  0.499476  1
  W  W42  1  0.833473  0.500135  0.499553  1
  W  W43  1  0.917318  0.625169  0.500281  1
  W  W44  1  0.666790  -0.000235  0.499243  1
  W  W45  1  0.749976  0.124853  0.499547  1
  W  W46  1  0.833226  0.249989  0.499524  1
  W  W47  1  0.916621  0.374999  0.499743  1
  W  W48  1  0.833603  -0.000090  0.500228  1
  W  W49  1  0.916625  0.124986  0.499857  1
  S  S50  1  0.164808  0.915294  0.392069  1
  S  S51  1  0.083334  0.542215  0.390779  1
  S  S52  1  0.164438  0.667612  0.390725  1
  S  S53  1  0.245400  0.791640  0.391626  1
  S  S54  1  0.331705  0.916163  0.390233  1
  S  S55  1  0.083333  0.291745  0.389037  1
  S  S56  1  0.166594  0.416874  0.389376  1
  S  S57  1  0.249416  0.541923  0.389392  1
  S  S58  1  0.332306  0.666830  0.388881  1
  S  S59  1  0.415305  0.791682  0.388335  1
  S  S60  1  0.499490  0.916521  0.388302  1
  S  S61  1  0.083331  0.041369  0.390607  1
  S  S62  1  0.166626  0.166545  0.389114  1
  S  S63  1  0.250041  0.291695  0.388871  1
  S  S64  1  0.333231  0.416739  0.388877  1
  S  S65  1  0.416312  0.541666  0.388413  1
  S  S66  1  0.499593  0.666645  0.387739  1
  S  S67  1  0.583333  0.791579  0.387701  1
  S  S68  1  0.667176  0.916522  0.388302  1
  S  S69  1  0.249488  0.041235  0.389726  1
  S  S70  1  0.333320  0.166531  0.388878  1
  S  S71  1  0.416754  0.291653  0.388789  1
  S  S72  1  0.499970  0.416657  0.388581  1
  S  S73  1  0.583334  0.541629  0.388138  1
  S  S74  1  0.667074  0.666645  0.387737  1
  S  S75  1  0.751362  0.791684  0.388335  1
  S  S76  1  0.834960  0.916165  0.390235  1
  S  S77  1  0.416218  0.041379  0.388934  1
  S  S78  1  0.499994  0.166536  0.388790  1
  S  S79  1  0.583333  0.291626  0.388780  1
  S  S80  1  0.666698  0.416658  0.388581  1
  S  S81  1  0.750356  0.541668  0.388411  1
  S  S82  1  0.834362  0.666833  0.388878  1
  S  S83  1  0.921269  0.791646  0.391626  1
  S  S84  1  0.001851  0.915299  0.392071  1
  S  S85  1  0.583333  0.041484  0.388633  1
  S  S86  1  0.666671  0.166536  0.388790  1
  S  S87  1  0.749914  0.291656  0.388789  1
  S  S88  1  0.833438  0.416740  0.388876  1
  S  S89  1  0.917252  0.541926  0.389389  1
  S  S90  1  0.002236  0.667616  0.390724  1
  S  S91  1  0.750447  0.041380  0.388936  1
  S  S92  1  0.833345  0.166532  0.388879  1
  S  S93  1  0.916626  0.291696  0.388872  1
  S  S94  1  0.000073  0.416875  0.389376  1
  S  S95  1  0.917173  0.041238  0.389731  1
  S  S96  1  0.000039  0.166546  0.389115  1
  S  S97  1  0.083334  0.792159  0.615040  1
  S  S98  1  0.167641  0.917963  0.615328  1
  S  S99  1  0.083333  0.541057  0.612008  1
  S  S100  1  0.167322  0.666297  0.614088  1
  S  S101  1  0.249416  0.791058  0.612747  1
  S  S102  1  0.333437  0.916468  0.610927  1
  S  S103  1  0.083333  0.291569  0.610444  1
  S  S104  1  0.166810  0.416392  0.610869  1
  S  S105  1  0.250255  0.541694  0.610894  1
  S  S106  1  0.333333  0.666820  0.610054  1
  S  S107  1  0.416276  0.791331  0.609628  1
  S  S108  1  0.500060  0.916277  0.609653  1
  S  S109  1  0.083333  0.042336  0.611834  1
  S  S110  1  0.166849  0.166859  0.610633  1
  S  S111  1  0.250176  0.291614  0.610355  1
  S  S112  1  0.333468  0.416746  0.610298  1
  S  S113  1  0.416724  0.541922  0.609870  1
  S  S114  1  0.499959  0.666816  0.609141  1
  S  S115  1  0.583334  0.791411  0.608837  1
  S  S116  1  0.666605  0.916277  0.609653  1
  S  S117  1  0.250360  0.042099  0.611337  1
  S  S118  1  0.333538  0.166702  0.610319  1
  S  S119  1  0.416786  0.291693  0.610241  1
  S  S120  1  0.500050  0.416881  0.610061  1
  S  S121  1  0.583334  0.542018  0.609501  1
  S  S122  1  0.666709  0.666817  0.609140  1
  S  S123  1  0.750391  0.791332  0.609628  1
  S  S124  1  0.833226  0.916469  0.610931  1
  S  S125  1  0.416859  0.041521  0.610365  1
  S  S126  1  0.500075  0.166533  0.610241  1
  S  S127  1  0.583333  0.291722  0.610239  1
  S  S128  1  0.666620  0.416882  0.610059  1
  S  S129  1  0.749944  0.541924  0.609868  1
  S  S130  1  0.833334  0.666823  0.610049  1
  S  S131  1  0.917254  0.791059  0.612744  1
  S  S132  1  -0.000978  0.917967  0.615334  1
  S  S133  1  0.583332  0.041327  0.609945  1
  S  S134  1  0.666591  0.166534  0.610242  1
  S  S135  1  0.749880  0.291695  0.610241  1
  S  S136  1  0.833201  0.416750  0.610297  1
  S  S137  1  0.916414  0.541697  0.610891  1
  S  S138  1  -0.000656  0.666303  0.614082  1
  S  S139  1  0.749805  0.041523  0.610367  1
  S  S140  1  0.833127  0.166704  0.610320  1
  S  S141  1  0.916491  0.291618  0.610356  1
  S  S142  1  -0.000142  0.416394  0.610868  1
  S  S143  1  0.916304  0.042101  0.611339  1
  S  S144  1  -0.000182  0.166860  0.610634  1
