# generated using pymatgen
data_NbW48S95
_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   NbW48S95
_chemical_formula_sum   'Nb1 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
  Nb  Nb1  1  0.083333  0.793081  0.378902  1
  W  W2  1  0.002460  0.751184  0.515069  1
  W  W3  1  0.083333  0.872927  0.515930  1
  W  W4  1  -0.000078  0.500154  0.500283  1
  W  W5  1  0.083333  0.624990  0.506741  1
  W  W6  1  0.164207  0.751184  0.515069  1
  W  W7  1  0.250029  0.874937  0.506653  1
  W  W8  1  0.000071  0.249924  0.497868  1
  W  W9  1  0.083333  0.375112  0.498426  1
  W  W10  1  0.166745  0.500154  0.500283  1
  W  W11  1  0.249180  0.625908  0.502310  1
  W  W12  1  0.332001  0.750144  0.502143  1
  W  W13  1  0.416588  0.874736  0.500061  1
  W  W14  1  0.000514  -0.001092  0.502552  1
  W  W15  1  0.083333  0.124612  0.499216  1
  W  W16  1  0.166596  0.249924  0.497867  1
  W  W17  1  0.249990  0.375093  0.497751  1
  W  W18  1  0.333134  0.500413  0.498134  1
  W  W19  1  0.416294  0.625224  0.498561  1
  W  W20  1  0.499692  0.749897  0.498172  1
  W  W21  1  0.583333  0.874776  0.498202  1
  W  W22  1  0.166153  -0.001092  0.502553  1
  W  W23  1  0.249746  0.124663  0.498457  1
  W  W24  1  0.333229  0.249949  0.497172  1
  W  W25  1  0.416567  0.375163  0.496894  1
  W  W26  1  0.499931  0.500207  0.497017  1
  W  W27  1  0.583333  0.625077  0.497353  1
  W  W28  1  0.666975  0.749897  0.498172  1
  W  W29  1  0.750079  0.874736  0.500061  1
  W  W30  1  0.333159  -0.000071  0.500147  1
  W  W31  1  0.416568  0.124896  0.497599  1
  W  W32  1  0.499960  0.250019  0.496756  1
  W  W33  1  0.583333  0.375166  0.496600  1
  W  W34  1  0.666736  0.500207  0.497016  1
  W  W35  1  0.750373  0.625224  0.498561  1
  W  W36  1  0.834665  0.750144  0.502143  1
  W  W37  1  0.916638  0.874937  0.506653  1
  W  W38  1  0.499934  -0.000204  0.498218  1
  W  W39  1  0.583333  0.124906  0.497213  1
  W  W40  1  0.666707  0.250020  0.496757  1
  W  W41  1  0.750099  0.375163  0.496894  1
  W  W42  1  0.833533  0.500413  0.498134  1
  W  W43  1  0.917487  0.625908  0.502310  1
  W  W44  1  0.666733  -0.000204  0.498218  1
  W  W45  1  0.750098  0.124896  0.497599  1
  W  W46  1  0.833438  0.249949  0.497171  1
  W  W47  1  0.916677  0.375093  0.497752  1
  W  W48  1  0.833507  -0.000071  0.500147  1
  W  W49  1  0.916921  0.124664  0.498457  1
  S  S50  1  0.164115  0.911372  0.395757  1
  S  S51  1  0.083333  0.543444  0.391853  1
  S  S52  1  0.162669  0.671059  0.395733  1
  S  S53  1  0.243368  0.792434  0.395418  1
  S  S54  1  0.331568  0.915725  0.391669  1
  S  S55  1  0.083333  0.291843  0.387230  1
  S  S56  1  0.166442  0.417505  0.387976  1
  S  S57  1  0.248895  0.543415  0.389473  1
  S  S58  1  0.331459  0.667567  0.390193  1
  S  S59  1  0.414518  0.791472  0.389334  1
  S  S60  1  0.499328  0.916151  0.387941  1
  S  S61  1  0.083333  0.039927  0.390642  1
  S  S62  1  0.166336  0.166044  0.387697  1
  S  S63  1  0.249682  0.291718  0.386767  1
  S  S64  1  0.332883  0.417267  0.386806  1
  S  S65  1  0.416038  0.542278  0.387042  1
  S  S66  1  0.499355  0.666839  0.387125  1
  S  S67  1  0.583333  0.791500  0.387349  1
  S  S68  1  0.667339  0.916151  0.387940  1
  S  S69  1  0.248683  0.040023  0.389639  1
  S  S70  1  0.332821  0.166129  0.386956  1
  S  S71  1  0.416425  0.291684  0.386175  1
  S  S72  1  0.499815  0.416933  0.386033  1
  S  S73  1  0.583333  0.541955  0.386234  1
  S  S74  1  0.667311  0.666839  0.387125  1
  S  S75  1  0.752149  0.791472  0.389334  1
  S  S76  1  0.835099  0.915726  0.391669  1
  S  S77  1  0.415957  0.040985  0.387802  1
  S  S78  1  0.499821  0.166368  0.386399  1
  S  S79  1  0.583333  0.291682  0.385963  1
  S  S80  1  0.666851  0.416933  0.386033  1
  S  S81  1  0.750629  0.542278  0.387042  1
  S  S82  1  0.835208  0.667567  0.390193  1
  S  S83  1  0.923299  0.792434  0.395418  1
  S  S84  1  0.002552  0.911372  0.395757  1
  S  S85  1  0.583333  0.041150  0.387082  1
  S  S86  1  0.666846  0.166368  0.386398  1
  S  S87  1  0.750242  0.291684  0.386175  1
  S  S88  1  0.833783  0.417267  0.386806  1
  S  S89  1  0.917772  0.543415  0.389473  1
  S  S90  1  0.003998  0.671059  0.395734  1
  S  S91  1  0.750710  0.040985  0.387800  1
  S  S92  1  0.833846  0.166129  0.386955  1
  S  S93  1  0.916984  0.291718  0.386767  1
  S  S94  1  0.000224  0.417506  0.387977  1
  S  S95  1  0.917985  0.040023  0.389638  1
  S  S96  1  0.000331  0.166044  0.387697  1
  S  S97  1  0.083334  0.791634  0.630565  1
  S  S98  1  0.169584  0.918356  0.619114  1
  S  S99  1  0.083333  0.539511  0.612943  1
  S  S100  1  0.167032  0.663901  0.618793  1
  S  S101  1  0.252948  0.792732  0.618616  1
  S  S102  1  0.335566  0.917659  0.612718  1
  S  S103  1  0.083333  0.291533  0.608764  1
  S  S104  1  0.167005  0.415992  0.609533  1
  S  S105  1  0.250705  0.541293  0.610725  1
  S  S106  1  0.334008  0.666379  0.611481  1
  S  S107  1  0.417387  0.791239  0.610555  1
  S  S108  1  0.500641  0.916685  0.609488  1
  S  S109  1  0.083333  0.042216  0.611948  1
  S  S110  1  0.166787  0.166875  0.609195  1
  S  S111  1  0.250194  0.291595  0.608265  1
  S  S112  1  0.333603  0.416634  0.608231  1
  S  S113  1  0.416982  0.541557  0.608597  1
  S  S114  1  0.500260  0.666499  0.608679  1
  S  S115  1  0.583333  0.791384  0.608731  1
  S  S116  1  0.666026  0.916685  0.609488  1
  S  S117  1  0.250153  0.042286  0.610824  1
  S  S118  1  0.333453  0.166853  0.608357  1
  S  S119  1  0.416751  0.291756  0.607592  1
  S  S120  1  0.500070  0.416718  0.607512  1
  S  S121  1  0.583333  0.541633  0.607840  1
  S  S122  1  0.666407  0.666499  0.608679  1
  S  S123  1  0.749280  0.791239  0.610554  1
  S  S124  1  0.831101  0.917659  0.612718  1
  S  S125  1  0.417246  0.042168  0.609311  1
  S  S126  1  0.500103  0.166869  0.607850  1
  S  S127  1  0.583333  0.291805  0.607371  1
  S  S128  1  0.666597  0.416718  0.607512  1
  S  S129  1  0.749685  0.541557  0.608597  1
  S  S130  1  0.832659  0.666379  0.611481  1
  S  S131  1  0.913719  0.792732  0.618616  1
  S  S132  1  -0.002917  0.918356  0.619114  1
  S  S133  1  0.583333  0.041852  0.608533  1
  S  S134  1  0.666564  0.166869  0.607850  1
  S  S135  1  0.749915  0.291756  0.607592  1
  S  S136  1  0.833063  0.416634  0.608231  1
  S  S137  1  0.915962  0.541293  0.610725  1
  S  S138  1  -0.000365  0.663901  0.618793  1
  S  S139  1  0.749421  0.042168  0.609311  1
  S  S140  1  0.833214  0.166853  0.608357  1
  S  S141  1  0.916473  0.291595  0.608264  1
  S  S142  1  -0.000339  0.415992  0.609533  1
  S  S143  1  0.916514  0.042286  0.610824  1
  S  S144  1  -0.000120  0.166875  0.609194  1
