# generated using pymatgen
data_CrW48S95
_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   CrW48S95
_chemical_formula_sum   'Cr1 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
  Cr  Cr1  1  0.083333  0.791708  0.349188  1
  W  W2  1  0.002402  0.751339  0.508864  1
  W  W3  1  0.083333  0.872561  0.508873  1
  W  W4  1  0.000063  0.500937  0.500621  1
  W  W5  1  0.083333  0.627003  0.504429  1
  W  W6  1  0.164265  0.751339  0.508864  1
  W  W7  1  0.248269  0.874105  0.504110  1
  W  W8  1  0.000062  0.250086  0.498846  1
  W  W9  1  0.083333  0.375600  0.499424  1
  W  W10  1  0.166603  0.500937  0.500621  1
  W  W11  1  0.249432  0.626029  0.501068  1
  W  W12  1  0.332274  0.750079  0.500760  1
  W  W13  1  0.416131  0.874558  0.500268  1
  W  W14  1  0.000548  -0.000926  0.501093  1
  W  W15  1  0.083333  0.124607  0.499208  1
  W  W16  1  0.166605  0.250086  0.498846  1
  W  W17  1  0.249850  0.375401  0.499109  1
  W  W18  1  0.333057  0.500673  0.499080  1
  W  W19  1  0.416324  0.625291  0.498766  1
  W  W20  1  0.499627  0.749905  0.498654  1
  W  W21  1  0.583333  0.874645  0.499300  1
  W  W22  1  0.166118  -0.000926  0.501093  1
  W  W23  1  0.249569  0.124490  0.499207  1
  W  W24  1  0.333128  0.249888  0.498888  1
  W  W25  1  0.416492  0.375186  0.498686  1
  W  W26  1  0.499921  0.500202  0.498272  1
  W  W27  1  0.583333  0.625183  0.498059  1
  W  W28  1  0.667039  0.749905  0.498654  1
  W  W29  1  0.750536  0.874558  0.500268  1
  W  W30  1  0.332701  -0.000569  0.500501  1
  W  W31  1  0.416420  0.124578  0.499380  1
  W  W32  1  0.499888  0.249780  0.498911  1
  W  W33  1  0.583333  0.375057  0.498475  1
  W  W34  1  0.666746  0.500202  0.498272  1
  W  W35  1  0.750342  0.625291  0.498765  1
  W  W36  1  0.834393  0.750079  0.500760  1
  W  W37  1  0.918398  0.874105  0.504110  1
  W  W38  1  0.499715  -0.000540  0.499841  1
  W  W39  1  0.583333  0.124531  0.499455  1
  W  W40  1  0.666779  0.249780  0.498911  1
  W  W41  1  0.750174  0.375186  0.498686  1
  W  W42  1  0.833609  0.500673  0.499080  1
  W  W43  1  0.917234  0.626029  0.501068  1
  W  W44  1  0.666951  -0.000540  0.499841  1
  W  W45  1  0.750247  0.124578  0.499379  1
  W  W46  1  0.833539  0.249889  0.498888  1
  W  W47  1  0.916816  0.375401  0.499109  1
  W  W48  1  0.833965  -0.000569  0.500501  1
  W  W49  1  0.917098  0.124490  0.499207  1
  S  S50  1  0.164313  0.912681  0.393345  1
  S  S51  1  0.083333  0.544066  0.391574  1
  S  S52  1  0.163814  0.670544  0.393455  1
  S  S53  1  0.244854  0.791961  0.393213  1
  S  S54  1  0.331302  0.915519  0.391214  1
  S  S55  1  0.083333  0.292154  0.388481  1
  S  S56  1  0.166476  0.417866  0.389127  1
  S  S57  1  0.249112  0.543121  0.389500  1
  S  S58  1  0.332118  0.667316  0.389298  1
  S  S59  1  0.415140  0.791654  0.389053  1
  S  S60  1  0.499380  0.916186  0.389118  1
  S  S61  1  0.083333  0.040470  0.389616  1
  S  S62  1  0.166539  0.166336  0.388400  1
  S  S63  1  0.249868  0.291940  0.388394  1
  S  S64  1  0.332976  0.417218  0.388438  1
  S  S65  1  0.416175  0.542042  0.387981  1
  S  S66  1  0.499559  0.666859  0.387663  1
  S  S67  1  0.583333  0.791651  0.388156  1
  S  S68  1  0.667287  0.916186  0.389119  1
  S  S69  1  0.249173  0.040313  0.389507  1
  S  S70  1  0.333048  0.166136  0.388650  1
  S  S71  1  0.416506  0.291561  0.388376  1
  S  S72  1  0.499842  0.416703  0.387947  1
  S  S73  1  0.583333  0.541818  0.387530  1
  S  S74  1  0.667108  0.666859  0.387663  1
  S  S75  1  0.751527  0.791654  0.389053  1
  S  S76  1  0.835364  0.915519  0.391214  1
  S  S77  1  0.416035  0.040814  0.389329  1
  S  S78  1  0.499887  0.166083  0.388781  1
  S  S79  1  0.583333  0.291379  0.388323  1
  S  S80  1  0.666825  0.416703  0.387947  1
  S  S81  1  0.750492  0.542042  0.387981  1
  S  S82  1  0.834549  0.667316  0.389298  1
  S  S83  1  0.921812  0.791961  0.393213  1
  S  S84  1  0.002354  0.912681  0.393345  1
  S  S85  1  0.583333  0.040960  0.389235  1
  S  S86  1  0.666780  0.166084  0.388781  1
  S  S87  1  0.750161  0.291561  0.388376  1
  S  S88  1  0.833690  0.417218  0.388438  1
  S  S89  1  0.917555  0.543121  0.389500  1
  S  S90  1  0.002853  0.670544  0.393455  1
  S  S91  1  0.750632  0.040814  0.389329  1
  S  S92  1  0.833620  0.166136  0.388650  1
  S  S93  1  0.916799  0.291940  0.388394  1
  S  S94  1  0.000191  0.417866  0.389127  1
  S  S95  1  0.917494  0.040313  0.389507  1
  S  S96  1  0.000128  0.166336  0.388400  1
  S  S97  1  0.083333  0.791718  0.621771  1
  S  S98  1  0.166234  0.917213  0.615892  1
  S  S99  1  0.083333  0.541790  0.612343  1
  S  S100  1  0.167608  0.666927  0.615986  1
  S  S101  1  0.250534  0.791025  0.615736  1
  S  S102  1  0.333575  0.916516  0.612038  1
  S  S103  1  0.083333  0.291835  0.609477  1
  S  S104  1  0.166761  0.416960  0.610269  1
  S  S105  1  0.250375  0.542225  0.610945  1
  S  S106  1  0.333704  0.666725  0.610867  1
  S  S107  1  0.416702  0.791129  0.610516  1
  S  S108  1  0.500060  0.916084  0.610423  1
  S  S109  1  0.083333  0.041803  0.611127  1
  S  S110  1  0.166524  0.166679  0.609586  1
  S  S111  1  0.249898  0.291810  0.609437  1
  S  S112  1  0.333342  0.417060  0.609446  1
  S  S113  1  0.416816  0.541951  0.609306  1
  S  S114  1  0.500081  0.666605  0.609097  1
  S  S115  1  0.583333  0.791173  0.609377  1
  S  S116  1  0.666606  0.916084  0.610423  1
  S  S117  1  0.249527  0.041587  0.610900  1
  S  S118  1  0.332980  0.166476  0.609593  1
  S  S119  1  0.416538  0.291716  0.609265  1
  S  S120  1  0.500008  0.416886  0.608986  1
  S  S121  1  0.583333  0.541899  0.608761  1
  S  S122  1  0.666585  0.666605  0.609097  1
  S  S123  1  0.749965  0.791129  0.610516  1
  S  S124  1  0.833092  0.916516  0.612038  1
  S  S125  1  0.416451  0.041395  0.610465  1
  S  S126  1  0.499852  0.166451  0.609731  1
  S  S127  1  0.583333  0.291681  0.609178  1
  S  S128  1  0.666659  0.416886  0.608986  1
  S  S129  1  0.749851  0.541951  0.609305  1
  S  S130  1  0.832962  0.666725  0.610867  1
  S  S131  1  0.916132  0.791025  0.615736  1
  S  S132  1  0.000433  0.917213  0.615892  1
  S  S133  1  0.583333  0.041203  0.610245  1
  S  S134  1  0.666816  0.166451  0.609731  1
  S  S135  1  0.750129  0.291716  0.609265  1
  S  S136  1  0.833324  0.417060  0.609446  1
  S  S137  1  0.916291  0.542225  0.610944  1
  S  S138  1  -0.000942  0.666927  0.615986  1
  S  S139  1  0.750216  0.041395  0.610465  1
  S  S140  1  0.833687  0.166476  0.609593  1
  S  S141  1  0.916769  0.291810  0.609437  1
  S  S142  1  -0.000094  0.416960  0.610269  1
  S  S143  1  0.917140  0.041587  0.610900  1
  S  S144  1  0.000143  0.166679  0.609587  1
