# generated using pymatgen
data_CaW48S95
_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   CaW48S95
_chemical_formula_sum   'Ca1 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
  Ca  Ca1  1  0.083324  0.776401  0.326049  1
  W  W2  1  0.000083  0.752766  0.513834  1
  W  W3  1  0.083338  0.870360  0.510680  1
  W  W4  1  0.000035  0.500982  0.500028  1
  W  W5  1  0.083333  0.627077  0.505259  1
  W  W6  1  0.166582  0.752770  0.513831  1
  W  W7  1  0.249053  0.874171  0.506106  1
  W  W8  1  0.000102  0.250081  0.498161  1
  W  W9  1  0.083333  0.375553  0.498592  1
  W  W10  1  0.166631  0.500982  0.500026  1
  W  W11  1  0.249747  0.626202  0.501807  1
  W  W12  1  0.332700  0.750231  0.502501  1
  W  W13  1  0.416414  0.874850  0.501616  1
  W  W14  1  0.000675  -0.001343  0.501399  1
  W  W15  1  0.083333  0.124623  0.498984  1
  W  W16  1  0.166565  0.250081  0.498161  1
  W  W17  1  0.249851  0.375432  0.498104  1
  W  W18  1  0.333130  0.500576  0.498467  1
  W  W19  1  0.416632  0.625243  0.499329  1
  W  W20  1  0.499869  0.750050  0.499929  1
  W  W21  1  0.583333  0.874986  0.500429  1
  W  W22  1  0.165993  -0.001342  0.501399  1
  W  W23  1  0.249617  0.124550  0.498870  1
  W  W24  1  0.333099  0.250031  0.497769  1
  W  W25  1  0.416514  0.375227  0.497325  1
  W  W26  1  0.499955  0.500191  0.497633  1
  W  W27  1  0.583333  0.625108  0.498617  1
  W  W28  1  0.666797  0.750050  0.499930  1
  W  W29  1  0.750253  0.874849  0.501616  1
  W  W30  1  0.332887  -0.000250  0.500976  1
  W  W31  1  0.416443  0.124903  0.498708  1
  W  W32  1  0.499887  0.250054  0.497389  1
  W  W33  1  0.583333  0.375135  0.496987  1
  W  W34  1  0.666711  0.500191  0.497633  1
  W  W35  1  0.750034  0.625242  0.499330  1
  W  W36  1  0.833967  0.750230  0.502501  1
  W  W37  1  0.917615  0.874170  0.506105  1
  W  W38  1  0.499837  -0.000099  0.500129  1
  W  W39  1  0.583334  0.124959  0.498579  1
  W  W40  1  0.666779  0.250054  0.497388  1
  W  W41  1  0.750152  0.375226  0.497324  1
  W  W42  1  0.833536  0.500576  0.498468  1
  W  W43  1  0.916919  0.626201  0.501808  1
  W  W44  1  0.666830  -0.000099  0.500128  1
  W  W45  1  0.750224  0.124904  0.498708  1
  W  W46  1  0.833568  0.250030  0.497768  1
  W  W47  1  0.916816  0.375432  0.498104  1
  W  W48  1  0.833780  -0.000251  0.500975  1
  W  W49  1  0.917051  0.124550  0.498870  1
  S  S50  1  0.164166  0.911305  0.394925  1
  S  S51  1  0.083333  0.544617  0.391439  1
  S  S52  1  0.164294  0.672150  0.395146  1
  S  S53  1  0.245268  0.792331  0.395090  1
  S  S54  1  0.331480  0.915555  0.392487  1
  S  S55  1  0.083333  0.292088  0.387614  1
  S  S56  1  0.166388  0.417947  0.388223  1
  S  S57  1  0.249216  0.543505  0.389348  1
  S  S58  1  0.332489  0.667704  0.390421  1
  S  S59  1  0.415418  0.791857  0.390577  1
  S  S60  1  0.499436  0.916330  0.390027  1
  S  S61  1  0.083333  0.040096  0.389794  1
  S  S62  1  0.166486  0.166182  0.387917  1
  S  S63  1  0.249691  0.291925  0.387281  1
  S  S64  1  0.332880  0.417369  0.387216  1
  S  S65  1  0.416274  0.542372  0.387621  1
  S  S66  1  0.499727  0.667167  0.388439  1
  S  S67  1  0.583333  0.791892  0.389342  1
  S  S68  1  0.667231  0.916330  0.390026  1
  S  S69  1  0.249153  0.040047  0.389703  1
  S  S70  1  0.332898  0.166103  0.387754  1
  S  S71  1  0.416335  0.291662  0.386712  1
  S  S72  1  0.499802  0.416978  0.386500  1
  S  S73  1  0.583333  0.542146  0.387098  1
  S  S74  1  0.666939  0.667167  0.388440  1
  S  S75  1  0.751249  0.791856  0.390578  1
  S  S76  1  0.835188  0.915554  0.392487  1
  S  S77  1  0.416098  0.040877  0.389265  1
  S  S78  1  0.499837  0.166189  0.387494  1
  S  S79  1  0.583333  0.291571  0.386472  1
  S  S80  1  0.666864  0.416978  0.386500  1
  S  S81  1  0.750393  0.542372  0.387622  1
  S  S82  1  0.834177  0.667703  0.390424  1
  S  S83  1  0.921399  0.792329  0.395092  1
  S  S84  1  0.002506  0.911304  0.394927  1
  S  S85  1  0.583334  0.041050  0.388960  1
  S  S86  1  0.666830  0.166188  0.387494  1
  S  S87  1  0.750332  0.291662  0.386711  1
  S  S88  1  0.833787  0.417369  0.387216  1
  S  S89  1  0.917450  0.543504  0.389350  1
  S  S90  1  0.002371  0.672148  0.395146  1
  S  S91  1  0.750569  0.040877  0.389265  1
  S  S92  1  0.833769  0.166103  0.387755  1
  S  S93  1  0.916976  0.291925  0.387282  1
  S  S94  1  0.000278  0.417947  0.388224  1
  S  S95  1  0.917514  0.040046  0.389703  1
  S  S96  1  0.000181  0.166182  0.387917  1
  S  S97  1  0.083333  0.791130  0.625738  1
  S  S98  1  0.165889  0.917158  0.616709  1
  S  S99  1  0.083334  0.541565  0.611941  1
  S  S100  1  0.167546  0.665844  0.617297  1
  S  S101  1  0.252609  0.791729  0.619125  1
  S  S102  1  0.334133  0.917321  0.613426  1
  S  S103  1  0.083333  0.291868  0.608940  1
  S  S104  1  0.166814  0.416825  0.609507  1
  S  S105  1  0.250519  0.541845  0.610610  1
  S  S106  1  0.334065  0.666247  0.611742  1
  S  S107  1  0.417373  0.791385  0.611960  1
  S  S108  1  0.500258  0.916852  0.611438  1
  S  S109  1  0.083333  0.041862  0.610937  1
  S  S110  1  0.166555  0.166848  0.609276  1
  S  S111  1  0.250010  0.291867  0.608627  1
  S  S112  1  0.333493  0.416812  0.608564  1
  S  S113  1  0.416943  0.541464  0.609140  1
  S  S114  1  0.500258  0.666393  0.609998  1
  S  S115  1  0.583333  0.791490  0.610751  1
  S  S116  1  0.666409  0.916852  0.611438  1
  S  S117  1  0.249410  0.041860  0.610920  1
  S  S118  1  0.333070  0.166898  0.609001  1
  S  S119  1  0.416625  0.291863  0.608087  1
  S  S120  1  0.500060  0.416631  0.607933  1
  S  S121  1  0.583333  0.541431  0.608659  1
  S  S122  1  0.666408  0.666393  0.609999  1
  S  S123  1  0.749294  0.791385  0.611961  1
  S  S124  1  0.832535  0.917321  0.613425  1
  S  S125  1  0.416649  0.042197  0.610597  1
  S  S126  1  0.499942  0.167094  0.608831  1
  S  S127  1  0.583333  0.291870  0.607815  1
  S  S128  1  0.666607  0.416631  0.607934  1
  S  S129  1  0.749723  0.541464  0.609141  1
  S  S130  1  0.832601  0.666246  0.611744  1
  S  S131  1  0.914057  0.791730  0.619126  1
  S  S132  1  0.000780  0.917157  0.616708  1
  S  S133  1  0.583334  0.042099  0.610283  1
  S  S134  1  0.666725  0.167094  0.608831  1
  S  S135  1  0.750042  0.291863  0.608087  1
  S  S136  1  0.833173  0.416812  0.608564  1
  S  S137  1  0.916147  0.541844  0.610612  1
  S  S138  1  -0.000879  0.665841  0.617300  1
  S  S139  1  0.750018  0.042197  0.610597  1
  S  S140  1  0.833597  0.166898  0.609001  1
  S  S141  1  0.916656  0.291867  0.608627  1
  S  S142  1  -0.000148  0.416825  0.609507  1
  S  S143  1  0.917258  0.041859  0.610919  1
  S  S144  1  0.000112  0.166848  0.609276  1
