# 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  0.083334  0.791811  0.352936  1
  W  W2  1  0.002207  0.751114  0.509558  1
  W  W3  1  0.083333  0.872827  0.509601  1
  W  W4  1  0.000020  0.500611  0.500515  1
  W  W5  1  0.083334  0.626668  0.504628  1
  W  W6  1  0.164460  0.751114  0.509559  1
  W  W7  1  0.248389  0.874165  0.504544  1
  W  W8  1  0.000085  0.250120  0.498904  1
  W  W9  1  0.083333  0.375392  0.499400  1
  W  W10  1  0.166646  0.500611  0.500515  1
  W  W11  1  0.249423  0.625860  0.501267  1
  W  W12  1  0.332291  0.749980  0.501195  1
  W  W13  1  0.416234  0.874616  0.500397  1
  W  W14  1  0.000553  0.999206  0.501507  1
  W  W15  1  0.083333  0.124895  0.499635  1
  W  W16  1  0.166582  0.250120  0.498903  1
  W  W17  1  0.249839  0.375291  0.498829  1
  W  W18  1  0.333069  0.500413  0.498848  1
  W  W19  1  0.416461  0.625085  0.498933  1
  W  W20  1  0.499686  0.749870  0.498903  1
  W  W21  1  0.583333  0.874755  0.499237  1
  W  W22  1  0.166113  0.999207  0.501507  1
  W  W23  1  0.249679  0.124721  0.499409  1
  W  W24  1  0.333121  0.250010  0.498520  1
  W  W25  1  0.416523  0.375120  0.498081  1
  W  W26  1  0.499908  0.500075  0.497908  1
  W  W27  1  0.583333  0.624992  0.498107  1
  W  W28  1  0.666980  0.749870  0.498903  1
  W  W29  1  0.750433  0.874616  0.500397  1
  W  W30  1  0.332778  -0.000321  0.500604  1
  W  W31  1  0.416434  0.124790  0.499038  1
  W  W32  1  0.499892  0.249939  0.498246  1
  W  W33  1  0.583333  0.375031  0.497829  1
  W  W34  1  0.666759  0.500075  0.497908  1
  W  W35  1  0.750206  0.625085  0.498933  1
  W  W36  1  0.834375  0.749980  0.501195  1
  W  W37  1  0.918277  0.874164  0.504544  1
  W  W38  1  0.499786  -0.000311  0.499443  1
  W  W39  1  0.583333  0.124815  0.498740  1
  W  W40  1  0.666775  0.249939  0.498246  1
  W  W41  1  0.750144  0.375120  0.498081  1
  W  W42  1  0.833597  0.500413  0.498848  1
  W  W43  1  0.917244  0.625860  0.501267  1
  W  W44  1  0.666881  -0.000311  0.499443  1
  W  W45  1  0.750233  0.124790  0.499038  1
  W  W46  1  0.833546  0.250010  0.498520  1
  W  W47  1  0.916828  0.375291  0.498829  1
  W  W48  1  0.833889  -0.000321  0.500604  1
  W  W49  1  0.916988  0.124720  0.499408  1
  S  S50  1  0.164344  0.912821  0.393894  1
  S  S51  1  0.083333  0.543837  0.391536  1
  S  S52  1  0.163864  0.670394  0.393853  1
  S  S53  1  0.244911  0.791884  0.393820  1
  S  S54  1  0.331269  0.915602  0.391486  1
  S  S55  1  0.083333  0.292044  0.388311  1
  S  S56  1  0.166364  0.417595  0.388848  1
  S  S57  1  0.249071  0.542954  0.389445  1
  S  S58  1  0.332195  0.667222  0.389638  1
  S  S59  1  0.415163  0.791606  0.389388  1
  S  S60  1  0.499354  0.916242  0.388976  1
  S  S61  1  0.083334  0.040744  0.390073  1
  S  S62  1  0.166499  0.166412  0.388535  1
  S  S63  1  0.249719  0.291869  0.387968  1
  S  S64  1  0.332879  0.417093  0.387845  1
  S  S65  1  0.416150  0.541981  0.387712  1
  S  S66  1  0.499575  0.666796  0.387780  1
  S  S67  1  0.583333  0.791601  0.388280  1
  S  S68  1  0.667313  0.916242  0.388976  1
  S  S69  1  0.249146  0.040534  0.389782  1
  S  S70  1  0.332931  0.166250  0.388304  1
  S  S71  1  0.416399  0.291571  0.387549  1
  S  S72  1  0.499830  0.416690  0.387130  1
  S  S73  1  0.583333  0.541759  0.387122  1
  S  S74  1  0.667091  0.666796  0.387780  1
  S  S75  1  0.751504  0.791606  0.389388  1
  S  S76  1  0.835398  0.915602  0.391486  1
  S  S77  1  0.415941  0.041003  0.389033  1
  S  S78  1  0.499764  0.166277  0.387982  1
  S  S79  1  0.583333  0.291457  0.387391  1
  S  S80  1  0.666837  0.416690  0.387130  1
  S  S81  1  0.750517  0.541981  0.387712  1
  S  S82  1  0.834472  0.667222  0.389638  1
  S  S83  1  0.921756  0.791884  0.393820  1
  S  S84  1  0.002321  0.912820  0.393894  1
  S  S85  1  0.583333  0.041159  0.388549  1
  S  S86  1  0.666903  0.166277  0.387982  1
  S  S87  1  0.750268  0.291571  0.387549  1
  S  S88  1  0.833788  0.417093  0.387845  1
  S  S89  1  0.917596  0.542954  0.389445  1
  S  S90  1  0.002803  0.670394  0.393853  1
  S  S91  1  0.750726  0.041003  0.389034  1
  S  S92  1  0.833735  0.166250  0.388305  1
  S  S93  1  0.916947  0.291869  0.387968  1
  S  S94  1  0.000302  0.417595  0.388848  1
  S  S95  1  0.917521  0.040533  0.389780  1
  S  S96  1  0.000168  0.166412  0.388535  1
  S  S97  1  0.083333  0.791683  0.622120  1
  S  S98  1  0.166420  0.917451  0.616325  1
  S  S99  1  0.083333  0.541315  0.612288  1
  S  S100  1  0.167641  0.666493  0.616298  1
  S  S101  1  0.250744  0.791004  0.616208  1
  S  S102  1  0.333788  0.916738  0.612173  1
  S  S103  1  0.083333  0.291787  0.609775  1
  S  S104  1  0.166833  0.416656  0.610319  1
  S  S105  1  0.250440  0.541803  0.610857  1
  S  S106  1  0.333837  0.666425  0.611045  1
  S  S107  1  0.416875  0.791201  0.610756  1
  S  S108  1  0.500193  0.916432  0.610330  1
  S  S109  1  0.083333  0.042081  0.611451  1
  S  S110  1  0.166636  0.166929  0.610007  1
  S  S111  1  0.250018  0.291832  0.609429  1
  S  S112  1  0.333461  0.416793  0.609210  1
  S  S113  1  0.416887  0.541584  0.609248  1
  S  S114  1  0.500187  0.666426  0.609307  1
  S  S115  1  0.583333  0.791305  0.609580  1
  S  S116  1  0.666474  0.916431  0.610330  1
  S  S117  1  0.249721  0.041877  0.611132  1
  S  S118  1  0.333217  0.166802  0.609623  1
  S  S119  1  0.416625  0.291791  0.608936  1
  S  S120  1  0.500027  0.416709  0.608623  1
  S  S121  1  0.583333  0.541567  0.608641  1
  S  S122  1  0.666480  0.666426  0.609307  1
  S  S123  1  0.749792  0.791201  0.610756  1
  S  S124  1  0.832879  0.916737  0.612174  1
  S  S125  1  0.416707  0.041732  0.610340  1
  S  S126  1  0.499978  0.166739  0.609315  1
  S  S127  1  0.583333  0.291754  0.608767  1
  S  S128  1  0.666640  0.416709  0.608623  1
  S  S129  1  0.749780  0.541584  0.609248  1
  S  S130  1  0.832830  0.666424  0.611045  1
  S  S131  1  0.915922  0.791004  0.616209  1
  S  S132  1  0.000247  0.917451  0.616325  1
  S  S133  1  0.583333  0.041621  0.609803  1
  S  S134  1  0.666688  0.166739  0.609315  1
  S  S135  1  0.750041  0.291791  0.608936  1
  S  S136  1  0.833206  0.416793  0.609210  1
  S  S137  1  0.916227  0.541803  0.610857  1
  S  S138  1  -0.000974  0.666493  0.616298  1
  S  S139  1  0.749959  0.041732  0.610340  1
  S  S140  1  0.833449  0.166802  0.609623  1
  S  S141  1  0.916649  0.291832  0.609429  1
  S  S142  1  0.999833  0.416656  0.610319  1
  S  S143  1  0.916945  0.041876  0.611131  1
  S  S144  1  0.000030  0.166929  0.610007  1
