# 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  0.791669  0.351564  1
  W  W2  1  0.002203  0.751197  0.508898  1
  W  W3  1  0.083333  0.872783  0.508929  1
  W  W4  1  -0.000014  0.500762  0.500466  1
  W  W5  1  0.083333  0.626810  0.504291  1
  W  W6  1  0.164464  0.751197  0.508898  1
  W  W7  1  0.248404  0.874168  0.504005  1
  W  W8  1  0.000042  0.250121  0.498867  1
  W  W9  1  0.083333  0.375501  0.499364  1
  W  W10  1  0.166681  0.500762  0.500466  1
  W  W11  1  0.249477  0.625956  0.500988  1
  W  W12  1  0.332320  0.750030  0.500676  1
  W  W13  1  0.416232  0.874586  0.500101  1
  W  W14  1  0.000533  -0.000847  0.501002  1
  W  W15  1  0.083333  0.124802  0.499163  1
  W  W16  1  0.166625  0.250120  0.498867  1
  W  W17  1  0.249922  0.375352  0.499149  1
  W  W18  1  0.333137  0.500506  0.499140  1
  W  W19  1  0.416476  0.625168  0.498825  1
  W  W20  1  0.499679  0.749885  0.498633  1
  W  W21  1  0.583333  0.874688  0.499189  1
  W  W22  1  0.166132  -0.000847  0.501000  1
  W  W23  1  0.249702  0.124629  0.499167  1
  W  W24  1  0.333194  0.249953  0.498982  1
  W  W25  1  0.416601  0.375122  0.498865  1
  W  W26  1  0.499947  0.500122  0.498484  1
  W  W27  1  0.583333  0.625074  0.498173  1
  W  W28  1  0.666988  0.749886  0.498634  1
  W  W29  1  0.750434  0.874586  0.500102  1
  W  W30  1  0.332810  -0.000398  0.500329  1
  W  W31  1  0.416471  0.124679  0.499361  1
  W  W32  1  0.499929  0.249840  0.499075  1
  W  W33  1  0.583333  0.375007  0.498738  1
  W  W34  1  0.666720  0.500122  0.498484  1
  W  W35  1  0.750190  0.625168  0.498825  1
  W  W36  1  0.834347  0.750030  0.500677  1
  W  W37  1  0.918262  0.874169  0.504006  1
  W  W38  1  0.499798  -0.000425  0.499705  1
  W  W39  1  0.583333  0.124672  0.499468  1
  W  W40  1  0.666738  0.249840  0.499075  1
  W  W41  1  0.750066  0.375122  0.498864  1
  W  W42  1  0.833529  0.500506  0.499139  1
  W  W43  1  0.917190  0.625956  0.500988  1
  W  W44  1  0.666868  -0.000425  0.499705  1
  W  W45  1  0.750195  0.124679  0.499360  1
  W  W46  1  0.833473  0.249953  0.498980  1
  W  W47  1  0.916745  0.375353  0.499148  1
  W  W48  1  0.833856  -0.000398  0.500330  1
  W  W49  1  0.916964  0.124630  0.499166  1
  S  S50  1  0.164365  0.912816  0.393310  1
  S  S51  1  0.083333  0.543884  0.391394  1
  S  S52  1  0.163922  0.670403  0.393391  1
  S  S53  1  0.244984  0.791919  0.393179  1
  S  S54  1  0.331384  0.915614  0.391057  1
  S  S55  1  0.083334  0.292124  0.388340  1
  S  S56  1  0.166531  0.417662  0.388970  1
  S  S57  1  0.249261  0.542947  0.389427  1
  S  S58  1  0.332290  0.667190  0.389268  1
  S  S59  1  0.415273  0.791623  0.388943  1
  S  S60  1  0.499454  0.916279  0.388925  1
  S  S61  1  0.083333  0.040669  0.389537  1
  S  S62  1  0.166615  0.166461  0.388280  1
  S  S63  1  0.249955  0.291924  0.388294  1
  S  S64  1  0.333132  0.417080  0.388385  1
  S  S65  1  0.416289  0.541882  0.387978  1
  S  S66  1  0.499653  0.666774  0.387622  1
  S  S67  1  0.583333  0.791615  0.388050  1
  S  S68  1  0.667213  0.916279  0.388926  1
  S  S69  1  0.249255  0.040512  0.389372  1
  S  S70  1  0.333153  0.166299  0.388509  1
  S  S71  1  0.416600  0.291577  0.388325  1
  S  S72  1  0.499924  0.416632  0.387966  1
  S  S73  1  0.583333  0.541679  0.387555  1
  S  S74  1  0.667014  0.666774  0.387622  1
  S  S75  1  0.751394  0.791623  0.388943  1
  S  S76  1  0.835282  0.915614  0.391058  1
  S  S77  1  0.416163  0.041000  0.389112  1
  S  S78  1  0.499928  0.166251  0.388666  1
  S  S79  1  0.583333  0.291432  0.388333  1
  S  S80  1  0.666743  0.416632  0.387966  1
  S  S81  1  0.750377  0.541883  0.387978  1
  S  S82  1  0.834377  0.667191  0.389269  1
  S  S83  1  0.921681  0.791920  0.393180  1
  S  S84  1  0.002300  0.912816  0.393311  1
  S  S85  1  0.583333  0.041161  0.389014  1
  S  S86  1  0.666739  0.166251  0.388666  1
  S  S87  1  0.750067  0.291577  0.388324  1
  S  S88  1  0.833535  0.417081  0.388384  1
  S  S89  1  0.917406  0.542947  0.389427  1
  S  S90  1  0.002745  0.670403  0.393391  1
  S  S91  1  0.750504  0.041000  0.389112  1
  S  S92  1  0.833514  0.166299  0.388508  1
  S  S93  1  0.916712  0.291925  0.388293  1
  S  S94  1  0.000136  0.417663  0.388970  1
  S  S95  1  0.917412  0.040511  0.389372  1
  S  S96  1  0.000053  0.166462  0.388279  1
  S  S97  1  0.083333  0.791695  0.621456  1
  S  S98  1  0.166370  0.917363  0.615803  1
  S  S99  1  0.083333  0.541568  0.612144  1
  S  S100  1  0.167652  0.666718  0.615891  1
  S  S101  1  0.250701  0.791039  0.615651  1
  S  S102  1  0.333731  0.916643  0.611844  1
  S  S103  1  0.083333  0.291828  0.609638  1
  S  S104  1  0.166770  0.416858  0.610317  1
  S  S105  1  0.250399  0.542069  0.610880  1
  S  S106  1  0.333814  0.666627  0.610734  1
  S  S107  1  0.416788  0.791176  0.610415  1
  S  S108  1  0.500089  0.916187  0.610330  1
  S  S109  1  0.083333  0.041955  0.610947  1
  S  S110  1  0.166585  0.166758  0.609675  1
  S  S111  1  0.249935  0.291808  0.609634  1
  S  S112  1  0.333412  0.416946  0.609679  1
  S  S113  1  0.416847  0.541843  0.609514  1
  S  S114  1  0.500134  0.666588  0.609211  1
  S  S115  1  0.583333  0.791209  0.609394  1
  S  S116  1  0.666578  0.916187  0.610330  1
  S  S117  1  0.249654  0.041718  0.610788  1
  S  S118  1  0.333069  0.166563  0.609762  1
  S  S119  1  0.416579  0.291704  0.609609  1
  S  S120  1  0.500038  0.416831  0.609377  1
  S  S121  1  0.583333  0.541831  0.609044  1
  S  S122  1  0.666533  0.666588  0.609211  1
  S  S123  1  0.749878  0.791176  0.610415  1
  S  S124  1  0.832936  0.916643  0.611844  1
  S  S125  1  0.416559  0.041491  0.610452  1
  S  S126  1  0.499879  0.166505  0.609947  1
  S  S127  1  0.583333  0.291666  0.609597  1
  S  S128  1  0.666629  0.416831  0.609377  1
  S  S129  1  0.749820  0.541843  0.609514  1
  S  S130  1  0.832853  0.666627  0.610734  1
  S  S131  1  0.915966  0.791038  0.615652  1
  S  S132  1  0.000296  0.917362  0.615807  1
  S  S133  1  0.583333  0.041322  0.610261  1
  S  S134  1  0.666788  0.166506  0.609946  1
  S  S135  1  0.750089  0.291704  0.609607  1
  S  S136  1  0.833254  0.416947  0.609679  1
  S  S137  1  0.916268  0.542069  0.610880  1
  S  S138  1  -0.000985  0.666718  0.615891  1
  S  S139  1  0.750107  0.041492  0.610452  1
  S  S140  1  0.833598  0.166564  0.609761  1
  S  S141  1  0.916731  0.291808  0.609633  1
  S  S142  1  -0.000103  0.416859  0.610317  1
  S  S143  1  0.917012  0.041719  0.610789  1
  S  S144  1  0.000081  0.166758  0.609675  1
