# 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  0.083333  0.791784  0.333027  1
  W  W2  1  0.001428  0.750700  0.512885  1
  W  W3  1  0.083333  0.873607  0.512877  1
  W  W4  1  0.000058  0.500251  0.500735  1
  W  W5  1  0.083333  0.625893  0.506041  1
  W  W6  1  0.165239  0.750700  0.512885  1
  W  W7  1  0.249071  0.874550  0.505840  1
  W  W8  1  0.000072  0.249889  0.498490  1
  W  W9  1  0.083333  0.375048  0.499022  1
  W  W10  1  0.166609  0.500251  0.500735  1
  W  W11  1  0.249302  0.625738  0.502157  1
  W  W12  1  0.332248  0.750159  0.501985  1
  W  W13  1  0.416388  0.874865  0.500570  1
  W  W14  1  0.000415  -0.000870  0.502372  1
  W  W15  1  0.083333  0.124700  0.499649  1
  W  W16  1  0.166594  0.249889  0.498490  1
  W  W17  1  0.249867  0.375056  0.498394  1
  W  W18  1  0.333015  0.500295  0.498677  1
  W  W19  1  0.416367  0.625183  0.498941  1
  W  W20  1  0.499677  0.750063  0.498773  1
  W  W21  1  0.583333  0.874967  0.498986  1
  W  W22  1  0.166252  -0.000870  0.502372  1
  W  W23  1  0.249791  0.124653  0.499261  1
  W  W24  1  0.333184  0.249936  0.498004  1
  W  W25  1  0.416537  0.375095  0.497503  1
  W  W26  1  0.499894  0.500131  0.497520  1
  W  W27  1  0.583333  0.625107  0.497891  1
  W  W28  1  0.666990  0.750063  0.498773  1
  W  W29  1  0.750278  0.874865  0.500570  1
  W  W30  1  0.333038  -0.000181  0.500802  1
  W  W31  1  0.416552  0.124906  0.498647  1
  W  W32  1  0.499944  0.250015  0.497587  1
  W  W33  1  0.583333  0.375082  0.497188  1
  W  W34  1  0.666773  0.500131  0.497520  1
  W  W35  1  0.750300  0.625183  0.498941  1
  W  W36  1  0.834418  0.750159  0.501985  1
  W  W37  1  0.917595  0.874550  0.505840  1
  W  W38  1  0.499905  -0.000084  0.499176  1
  W  W39  1  0.583333  0.124984  0.498274  1
  W  W40  1  0.666722  0.250015  0.497587  1
  W  W41  1  0.750130  0.375095  0.497503  1
  W  W42  1  0.833652  0.500295  0.498677  1
  W  W43  1  0.917365  0.625738  0.502157  1
  W  W44  1  0.666762  -0.000084  0.499176  1
  W  W45  1  0.750115  0.124906  0.498647  1
  W  W46  1  0.833483  0.249936  0.498004  1
  W  W47  1  0.916800  0.375056  0.498394  1
  W  W48  1  0.833629  -0.000181  0.500802  1
  W  W49  1  0.916875  0.124653  0.499261  1
  S  S50  1  0.163912  0.912270  0.395166  1
  S  S51  1  0.083333  0.543709  0.392178  1
  S  S52  1  0.163489  0.670934  0.395223  1
  S  S53  1  0.244038  0.791877  0.395071  1
  S  S54  1  0.331279  0.915691  0.392030  1
  S  S55  1  0.083333  0.291777  0.387858  1
  S  S56  1  0.166346  0.417470  0.388627  1
  S  S57  1  0.248873  0.543091  0.389783  1
  S  S58  1  0.331756  0.667431  0.390327  1
  S  S59  1  0.414836  0.791720  0.389652  1
  S  S60  1  0.499329  0.916394  0.388811  1
  S  S61  1  0.083333  0.040270  0.390755  1
  S  S62  1  0.166470  0.166067  0.388361  1
  S  S63  1  0.249680  0.291671  0.387507  1
  S  S64  1  0.332798  0.417108  0.387458  1
  S  S65  1  0.415985  0.542144  0.387612  1
  S  S66  1  0.499453  0.666956  0.387748  1
  S  S67  1  0.583333  0.791731  0.388137  1
  S  S68  1  0.667338  0.916394  0.388811  1
  S  S69  1  0.249032  0.040276  0.390070  1
  S  S70  1  0.332904  0.166133  0.387950  1
  S  S71  1  0.416380  0.291571  0.386950  1
  S  S72  1  0.499793  0.416827  0.386628  1
  S  S73  1  0.583333  0.541928  0.386860  1
  S  S74  1  0.667214  0.666956  0.387748  1
  S  S75  1  0.751831  0.791720  0.389652  1
  S  S76  1  0.835388  0.915691  0.392030  1
  S  S77  1  0.415953  0.041057  0.388834  1
  S  S78  1  0.499798  0.166318  0.387438  1
  S  S79  1  0.583333  0.291563  0.386699  1
  S  S80  1  0.666874  0.416827  0.386628  1
  S  S81  1  0.750681  0.542144  0.387612  1
  S  S82  1  0.834911  0.667431  0.390327  1
  S  S83  1  0.922628  0.791877  0.395071  1
  S  S84  1  0.002755  0.912270  0.395166  1
  S  S85  1  0.583333  0.041304  0.388164  1
  S  S86  1  0.666869  0.166318  0.387438  1
  S  S87  1  0.750286  0.291571  0.386950  1
  S  S88  1  0.833868  0.417108  0.387458  1
  S  S89  1  0.917794  0.543091  0.389783  1
  S  S90  1  0.003177  0.670934  0.395223  1
  S  S91  1  0.750714  0.041057  0.388834  1
  S  S92  1  0.833763  0.166133  0.387950  1
  S  S93  1  0.916986  0.291671  0.387507  1
  S  S94  1  0.000321  0.417470  0.388627  1
  S  S95  1  0.917635  0.040276  0.390070  1
  S  S96  1  0.000197  0.166067  0.388361  1
  S  S97  1  0.083333  0.791674  0.624248  1
  S  S98  1  0.167889  0.917917  0.618034  1
  S  S99  1  0.083333  0.540520  0.612988  1
  S  S100  1  0.167425  0.665100  0.618061  1
  S  S101  1  0.251965  0.791902  0.617881  1
  S  S102  1  0.334435  0.917130  0.612833  1
  S  S103  1  0.083333  0.291484  0.609312  1
  S  S104  1  0.166859  0.416144  0.610042  1
  S  S105  1  0.250531  0.541413  0.611064  1
  S  S106  1  0.333941  0.666414  0.611394  1
  S  S107  1  0.417135  0.791371  0.610905  1
  S  S108  1  0.500401  0.916709  0.610161  1
  S  S109  1  0.083333  0.042150  0.611874  1
  S  S110  1  0.166709  0.166851  0.609779  1
  S  S111  1  0.250065  0.291615  0.608928  1
  S  S112  1  0.333506  0.416575  0.608764  1
  S  S113  1  0.416896  0.541521  0.608968  1
  S  S114  1  0.500212  0.666560  0.609087  1
  S  S115  1  0.583333  0.791487  0.609300  1
  S  S116  1  0.666266  0.916709  0.610161  1
  S  S117  1  0.249993  0.042071  0.611362  1
  S  S118  1  0.333359  0.166872  0.609241  1
  S  S119  1  0.416710  0.291787  0.608319  1
  S  S120  1  0.500051  0.416679  0.608024  1
  S  S121  1  0.583333  0.541592  0.608248  1
  S  S122  1  0.666455  0.666560  0.609087  1
  S  S123  1  0.749532  0.791371  0.610905  1
  S  S124  1  0.832232  0.917130  0.612833  1
  S  S125  1  0.417005  0.042016  0.610182  1
  S  S126  1  0.500058  0.166951  0.608825  1
  S  S127  1  0.583333  0.291842  0.608096  1
  S  S128  1  0.666616  0.416679  0.608024  1
  S  S129  1  0.749771  0.541521  0.608968  1
  S  S130  1  0.832726  0.666414  0.611394  1
  S  S131  1  0.914702  0.791902  0.617881  1
  S  S132  1  -0.001222  0.917917  0.618034  1
  S  S133  1  0.583333  0.041918  0.609483  1
  S  S134  1  0.666609  0.166951  0.608825  1
  S  S135  1  0.749957  0.291787  0.608319  1
  S  S136  1  0.833160  0.416575  0.608764  1
  S  S137  1  0.916136  0.541413  0.611064  1
  S  S138  1  -0.000758  0.665100  0.618061  1
  S  S139  1  0.749661  0.042016  0.610182  1
  S  S140  1  0.833307  0.166872  0.609241  1
  S  S141  1  0.916601  0.291615  0.608928  1
  S  S142  1  -0.000193  0.416144  0.610042  1
  S  S143  1  0.916674  0.042071  0.611362  1
  S  S144  1  -0.000042  0.166851  0.609779  1
