# 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  0.791664  0.369129  1
  W  W2  1  0.001078  0.750623  0.505295  1
  W  W3  1  0.083333  0.873889  0.505286  1
  W  W4  1  0.000063  0.500793  0.500133  1
  W  W5  1  0.083333  0.626891  0.502468  1
  W  W6  1  0.165589  0.750623  0.505295  1
  W  W7  1  0.248303  0.874123  0.502432  1
  W  W8  1  0.000063  0.250051  0.499334  1
  W  W9  1  0.083333  0.375429  0.499651  1
  W  W10  1  0.166604  0.500793  0.500133  1
  W  W11  1  0.249530  0.625797  0.500180  1
  W  W12  1  0.332488  0.750100  0.500105  1
  W  W13  1  0.416153  0.874615  0.499977  1
  W  W14  1  0.000401  -0.000745  0.500226  1
  W  W15  1  0.083333  0.124675  0.499311  1
  W  W16  1  0.166603  0.250051  0.499334  1
  W  W17  1  0.249883  0.375305  0.499529  1
  W  W18  1  0.333083  0.500538  0.499423  1
  W  W19  1  0.416381  0.625239  0.499120  1
  W  W20  1  0.499724  0.749964  0.499021  1
  W  W21  1  0.583333  0.874692  0.499383  1
  W  W22  1  0.166266  -0.000745  0.500227  1
  W  W23  1  0.249665  0.124591  0.499431  1
  W  W24  1  0.333153  0.249896  0.499530  1
  W  W25  1  0.416497  0.375170  0.499557  1
  W  W26  1  0.499973  0.500165  0.499203  1
  W  W27  1  0.583333  0.625181  0.498836  1
  W  W28  1  0.666943  0.749964  0.499021  1
  W  W29  1  0.750513  0.874615  0.499977  1
  W  W30  1  0.332740  -0.000496  0.500144  1
  W  W31  1  0.416452  0.124694  0.499724  1
  W  W32  1  0.499918  0.249843  0.499816  1
  W  W33  1  0.583333  0.375072  0.499624  1
  W  W34  1  0.666693  0.500165  0.499203  1
  W  W35  1  0.750285  0.625239  0.499120  1
  W  W36  1  0.834178  0.750100  0.500105  1
  W  W37  1  0.918364  0.874123  0.502432  1
  W  W38  1  0.499756  -0.000412  0.499842  1
  W  W39  1  0.583333  0.124613  0.499891  1
  W  W40  1  0.666748  0.249843  0.499816  1
  W  W41  1  0.750170  0.375170  0.499557  1
  W  W42  1  0.833583  0.500538  0.499422  1
  W  W43  1  0.917137  0.625797  0.500180  1
  W  W44  1  0.666911  -0.000412  0.499841  1
  W  W45  1  0.750214  0.124694  0.499723  1
  W  W46  1  0.833513  0.249895  0.499530  1
  W  W47  1  0.916783  0.375305  0.499529  1
  W  W48  1  0.833927  -0.000496  0.500144  1
  W  W49  1  0.917002  0.124591  0.499430  1
  S  S50  1  0.165116  0.913941  0.391398  1
  S  S51  1  0.083333  0.543466  0.390465  1
  S  S52  1  0.164734  0.669301  0.391381  1
  S  S53  1  0.246549  0.791888  0.391366  1
  S  S54  1  0.331752  0.915773  0.390372  1
  S  S55  1  0.083333  0.291975  0.388800  1
  S  S56  1  0.166546  0.417470  0.389168  1
  S  S57  1  0.249438  0.542650  0.389124  1
  S  S58  1  0.332676  0.667088  0.388912  1
  S  S59  1  0.415622  0.791642  0.388863  1
  S  S60  1  0.499517  0.916301  0.389067  1
  S  S61  1  0.083335  0.040973  0.389070  1
  S  S62  1  0.166619  0.166475  0.388662  1
  S  S63  1  0.249935  0.291847  0.388854  1
  S  S64  1  0.333157  0.417017  0.388921  1
  S  S65  1  0.416399  0.541868  0.388558  1
  S  S66  1  0.499742  0.666795  0.388205  1
  S  S67  1  0.583333  0.791616  0.388379  1
  S  S68  1  0.667149  0.916300  0.389066  1
  S  S69  1  0.249445  0.040754  0.389145  1
  S  S70  1  0.333167  0.166352  0.388974  1
  S  S71  1  0.416621  0.291613  0.389134  1
  S  S72  1  0.499940  0.416668  0.388884  1
  S  S73  1  0.583333  0.541735  0.388380  1
  S  S74  1  0.666925  0.666795  0.388205  1
  S  S75  1  0.751045  0.791642  0.388863  1
  S  S76  1  0.834915  0.915773  0.390372  1
  S  S77  1  0.416167  0.041099  0.389310  1
  S  S78  1  0.499952  0.166337  0.389278  1
  S  S79  1  0.583333  0.291520  0.389267  1
  S  S80  1  0.666726  0.416668  0.388884  1
  S  S81  1  0.750267  0.541868  0.388558  1
  S  S82  1  0.833990  0.667088  0.388912  1
  S  S83  1  0.920118  0.791888  0.391366  1
  S  S84  1  0.001552  0.913941  0.391398  1
  S  S85  1  0.583333  0.041227  0.389288  1
  S  S86  1  0.666715  0.166337  0.389278  1
  S  S87  1  0.750046  0.291613  0.389134  1
  S  S88  1  0.833510  0.417017  0.388921  1
  S  S89  1  0.917229  0.542650  0.389124  1
  S  S90  1  0.001933  0.669301  0.391381  1
  S  S91  1  0.750500  0.041099  0.389309  1
  S  S92  1  0.833500  0.166352  0.388973  1
  S  S93  1  0.916732  0.291847  0.388854  1
  S  S94  1  0.000121  0.417470  0.389168  1
  S  S95  1  0.917222  0.040754  0.389144  1
  S  S96  1  0.000048  0.166475  0.388662  1
  S  S97  1  0.083333  0.791689  0.616110  1
  S  S98  1  0.165958  0.916928  0.614150  1
  S  S99  1  0.083333  0.542113  0.611311  1
  S  S100  1  0.167365  0.667175  0.614142  1
  S  S101  1  0.250026  0.790980  0.614109  1
  S  S102  1  0.333172  0.916377  0.611259  1
  S  S103  1  0.083333  0.291801  0.610005  1
  S  S104  1  0.166664  0.417074  0.610373  1
  S  S105  1  0.250123  0.542318  0.610662  1
  S  S106  1  0.333365  0.666805  0.610551  1
  S  S107  1  0.416471  0.791247  0.610430  1
  S  S108  1  0.499940  0.916163  0.610361  1
  S  S109  1  0.083334  0.041556  0.610641  1
  S  S110  1  0.166529  0.166559  0.609971  1
  S  S111  1  0.249826  0.291784  0.610046  1
  S  S112  1  0.333190  0.417060  0.610095  1
  S  S113  1  0.416642  0.541975  0.609909  1
  S  S114  1  0.499979  0.666730  0.609666  1
  S  S115  1  0.583333  0.791334  0.609783  1
  S  S116  1  0.666727  0.916163  0.610361  1
  S  S117  1  0.249471  0.041438  0.610656  1
  S  S118  1  0.332985  0.166438  0.610118  1
  S  S119  1  0.416459  0.291694  0.610180  1
  S  S120  1  0.499918  0.416903  0.610073  1
  S  S121  1  0.583333  0.541952  0.609714  1
  S  S122  1  0.666688  0.666730  0.609666  1
  S  S123  1  0.750195  0.791247  0.610430  1
  S  S124  1  0.833495  0.916377  0.611258  1
  S  S125  1  0.416368  0.041307  0.610495  1
  S  S126  1  0.499838  0.166380  0.610388  1
  S  S127  1  0.583333  0.291651  0.610299  1
  S  S128  1  0.666749  0.416903  0.610073  1
  S  S129  1  0.750025  0.541975  0.609909  1
  S  S130  1  0.833301  0.666805  0.610551  1
  S  S131  1  0.916641  0.790981  0.614109  1
  S  S132  1  0.000709  0.916927  0.614150  1
  S  S133  1  0.583333  0.041186  0.610454  1
  S  S134  1  0.666829  0.166380  0.610388  1
  S  S135  1  0.750207  0.291694  0.610180  1
  S  S136  1  0.833476  0.417060  0.610095  1
  S  S137  1  0.916543  0.542318  0.610662  1
  S  S138  1  -0.000698  0.667176  0.614142  1
  S  S139  1  0.750298  0.041307  0.610495  1
  S  S140  1  0.833682  0.166437  0.610117  1
  S  S141  1  0.916841  0.291784  0.610046  1
  S  S142  1  0.000002  0.417074  0.610373  1
  S  S143  1  0.917195  0.041438  0.610655  1
  S  S144  1  0.000138  0.166559  0.609971  1
