# 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  0.791662  0.350602  1
  W  W2  1  0.002267  0.751246  0.508777  1
  W  W3  1  0.083333  0.872677  0.508798  1
  W  W4  1  0.000007  0.500846  0.500509  1
  W  W5  1  0.083333  0.626874  0.504244  1
  W  W6  1  0.164399  0.751246  0.508777  1
  W  W7  1  0.248386  0.874144  0.503943  1
  W  W8  1  0.000071  0.250106  0.498868  1
  W  W9  1  0.083333  0.375553  0.499403  1
  W  W10  1  0.166660  0.500846  0.500509  1
  W  W11  1  0.249452  0.626025  0.500955  1
  W  W12  1  0.332298  0.750054  0.500638  1
  W  W13  1  0.416198  0.874557  0.500119  1
  W  W14  1  0.000551  -0.000911  0.500976  1
  W  W15  1  0.083333  0.124711  0.499175  1
  W  W16  1  0.166596  0.250106  0.498867  1
  W  W17  1  0.249880  0.375401  0.499183  1
  W  W18  1  0.333104  0.500598  0.499158  1
  W  W19  1  0.416424  0.625252  0.498836  1
  W  W20  1  0.499656  0.749908  0.498654  1
  W  W21  1  0.583333  0.874654  0.499236  1
  W  W22  1  0.166115  -0.000911  0.500976  1
  W  W23  1  0.249638  0.124557  0.499191  1
  W  W24  1  0.333133  0.249919  0.498992  1
  W  W25  1  0.416553  0.375159  0.498894  1
  W  W26  1  0.499927  0.500191  0.498495  1
  W  W27  1  0.583333  0.625137  0.498179  1
  W  W28  1  0.667011  0.749908  0.498654  1
  W  W29  1  0.750468  0.874558  0.500119  1
  W  W30  1  0.332765  -0.000477  0.500358  1
  W  W31  1  0.416423  0.124604  0.499391  1
  W  W32  1  0.499900  0.249806  0.499096  1
  W  W33  1  0.583333  0.375023  0.498762  1
  W  W34  1  0.666740  0.500191  0.498495  1
  W  W35  1  0.750242  0.625251  0.498837  1
  W  W36  1  0.834368  0.750054  0.500638  1
  W  W37  1  0.918281  0.874144  0.503943  1
  W  W38  1  0.499772  -0.000501  0.499758  1
  W  W39  1  0.583333  0.124579  0.499491  1
  W  W40  1  0.666766  0.249806  0.499096  1
  W  W41  1  0.750114  0.375159  0.498893  1
  W  W42  1  0.833562  0.500598  0.499158  1
  W  W43  1  0.917215  0.626025  0.500955  1
  W  W44  1  0.666895  -0.000501  0.499759  1
  W  W45  1  0.750244  0.124604  0.499391  1
  W  W46  1  0.833533  0.249919  0.498992  1
  W  W47  1  0.916787  0.375401  0.499182  1
  W  W48  1  0.833902  -0.000477  0.500359  1
  W  W49  1  0.917029  0.124557  0.499191  1
  S  S50  1  0.164361  0.912755  0.393221  1
  S  S51  1  0.083333  0.543929  0.391392  1
  S  S52  1  0.163889  0.670452  0.393311  1
  S  S53  1  0.244972  0.791933  0.393094  1
  S  S54  1  0.331395  0.915580  0.391027  1
  S  S55  1  0.083333  0.292152  0.388397  1
  S  S56  1  0.166506  0.417742  0.389045  1
  S  S57  1  0.249219  0.543018  0.389441  1
  S  S58  1  0.332265  0.667242  0.389222  1
  S  S59  1  0.415264  0.791626  0.388934  1
  S  S60  1  0.499456  0.916217  0.388984  1
  S  S61  1  0.083333  0.040584  0.389517  1
  S  S62  1  0.166583  0.166408  0.388339  1
  S  S63  1  0.249910  0.291950  0.388371  1
  S  S64  1  0.333082  0.417156  0.388482  1
  S  S65  1  0.416256  0.541974  0.388043  1
  S  S66  1  0.499631  0.666831  0.387661  1
  S  S67  1  0.583333  0.791613  0.388116  1
  S  S68  1  0.667211  0.916217  0.388984  1
  S  S69  1  0.249233  0.040437  0.389396  1
  S  S70  1  0.333089  0.166225  0.388601  1
  S  S71  1  0.416552  0.291573  0.388449  1
  S  S72  1  0.499901  0.416678  0.388090  1
  S  S73  1  0.583333  0.541760  0.387622  1
  S  S74  1  0.667036  0.666831  0.387661  1
  S  S75  1  0.751402  0.791626  0.388935  1
  S  S76  1  0.835272  0.915580  0.391027  1
  S  S77  1  0.416123  0.040913  0.389192  1
  S  S78  1  0.499891  0.166169  0.388783  1
  S  S79  1  0.583333  0.291414  0.388461  1
  S  S80  1  0.666766  0.416678  0.388090  1
  S  S81  1  0.750410  0.541974  0.388043  1
  S  S82  1  0.834402  0.667241  0.389222  1
  S  S83  1  0.921695  0.791933  0.393094  1
  S  S84  1  0.002306  0.912755  0.393221  1
  S  S85  1  0.583333  0.041050  0.389096  1
  S  S86  1  0.666776  0.166169  0.388783  1
  S  S87  1  0.750114  0.291573  0.388449  1
  S  S88  1  0.833584  0.417156  0.388481  1
  S  S89  1  0.917448  0.543018  0.389441  1
  S  S90  1  0.002778  0.670452  0.393311  1
  S  S91  1  0.750544  0.040914  0.389192  1
  S  S92  1  0.833577  0.166225  0.388601  1
  S  S93  1  0.916757  0.291950  0.388371  1
  S  S94  1  0.000161  0.417742  0.389045  1
  S  S95  1  0.917434  0.040437  0.389396  1
  S  S96  1  0.000084  0.166408  0.388339  1
  S  S97  1  0.083333  0.791691  0.621480  1
  S  S98  1  0.166325  0.917256  0.615740  1
  S  S99  1  0.083333  0.541690  0.612144  1
  S  S100  1  0.167606  0.666817  0.615856  1
  S  S101  1  0.250620  0.791048  0.615608  1
  S  S102  1  0.333664  0.916569  0.611839  1
  S  S103  1  0.083333  0.291837  0.609576  1
  S  S104  1  0.166749  0.416935  0.610329  1
  S  S105  1  0.250365  0.542185  0.610890  1
  S  S106  1  0.333742  0.666704  0.610742  1
  S  S107  1  0.416723  0.791160  0.610436  1
  S  S108  1  0.500060  0.916121  0.610357  1
  S  S109  1  0.083333  0.041840  0.610930  1
  S  S110  1  0.166532  0.166720  0.609642  1
  S  S111  1  0.249881  0.291819  0.609572  1
  S  S112  1  0.333353  0.417023  0.609651  1
  S  S113  1  0.416818  0.541938  0.609497  1
  S  S114  1  0.500111  0.666624  0.609227  1
  S  S115  1  0.583333  0.791197  0.609438  1
  S  S116  1  0.666607  0.916121  0.610357  1
  S  S117  1  0.249581  0.041619  0.610797  1
  S  S118  1  0.332999  0.166502  0.609728  1
  S  S119  1  0.416518  0.291700  0.609529  1
  S  S120  1  0.500015  0.416886  0.609313  1
  S  S121  1  0.583333  0.541901  0.609002  1
  S  S122  1  0.666555  0.666624  0.609228  1
  S  S123  1  0.749943  0.791160  0.610436  1
  S  S124  1  0.833002  0.916569  0.611840  1
  S  S125  1  0.416504  0.041403  0.610464  1
  S  S126  1  0.499853  0.166430  0.609888  1
  S  S127  1  0.583333  0.291645  0.609528  1
  S  S128  1  0.666651  0.416886  0.609312  1
  S  S129  1  0.749849  0.541937  0.609497  1
  S  S130  1  0.832925  0.666704  0.610742  1
  S  S131  1  0.916046  0.791048  0.615608  1
  S  S132  1  0.000341  0.917256  0.615740  1
  S  S133  1  0.583333  0.041218  0.610247  1
  S  S134  1  0.666814  0.166430  0.609888  1
  S  S135  1  0.750148  0.291700  0.609529  1
  S  S136  1  0.833313  0.417023  0.609651  1
  S  S137  1  0.916302  0.542185  0.610890  1
  S  S138  1  -0.000940  0.666817  0.615856  1
  S  S139  1  0.750162  0.041403  0.610464  1
  S  S140  1  0.833667  0.166503  0.609728  1
  S  S141  1  0.916786  0.291819  0.609572  1
  S  S142  1  -0.000082  0.416935  0.610328  1
  S  S143  1  0.917086  0.041619  0.610797  1
  S  S144  1  0.000135  0.166720  0.609642  1
