# generated using pymatgen
data_BeW48S95
_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   BeW48S95
_chemical_formula_sum   'Be1 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
  Be  Be1  1  0.083437  0.802381  0.392889  1
  W  W2  1  0.003640  0.748903  0.505386  1
  W  W3  1  0.083309  0.876448  0.510234  1
  W  W4  1  -0.000086  0.500127  0.500610  1
  W  W5  1  0.083338  0.626189  0.503296  1
  W  W6  1  0.163033  0.748877  0.505401  1
  W  W7  1  0.248071  0.874514  0.502717  1
  W  W8  1  0.000012  0.250188  0.499763  1
  W  W9  1  0.083333  0.375265  0.500073  1
  W  W10  1  0.166752  0.500126  0.500612  1
  W  W11  1  0.249447  0.625254  0.500265  1
  W  W12  1  0.331965  0.749914  0.499011  1
  W  W13  1  0.416296  0.874518  0.498608  1
  W  W14  1  0.000073  -0.000037  0.502203  1
  W  W15  1  0.083333  0.125308  0.500499  1
  W  W16  1  0.166654  0.250188  0.499763  1
  W  W17  1  0.249947  0.375115  0.499713  1
  W  W18  1  0.333303  0.500139  0.499282  1
  W  W19  1  0.416500  0.624934  0.498292  1
  W  W20  1  0.499600  0.749750  0.497382  1
  W  W21  1  0.583333  0.874594  0.497632  1
  W  W22  1  0.166586  -0.000041  0.502195  1
  W  W23  1  0.249900  0.125035  0.499871  1
  W  W24  1  0.333284  0.250022  0.499412  1
  W  W25  1  0.416663  0.374964  0.499253  1
  W  W26  1  0.499946  0.499962  0.498730  1
  W  W27  1  0.583333  0.624892  0.497758  1
  W  W28  1  0.667066  0.749750  0.497382  1
  W  W29  1  0.750369  0.874520  0.498611  1
  W  W30  1  0.332993  -0.000167  0.500037  1
  W  W31  1  0.416596  0.124734  0.499200  1
  W  W32  1  0.499938  0.249821  0.499105  1
  W  W33  1  0.583333  0.374929  0.499119  1
  W  W34  1  0.666721  0.499963  0.498729  1
  W  W35  1  0.750167  0.624934  0.498291  1
  W  W36  1  0.834701  0.749916  0.499010  1
  W  W37  1  0.918592  0.874522  0.502726  1
  W  W38  1  0.499834  -0.000436  0.498588  1
  W  W39  1  0.583333  0.124702  0.498871  1
  W  W40  1  0.666729  0.249822  0.499105  1
  W  W41  1  0.750004  0.374965  0.499253  1
  W  W42  1  0.833365  0.500141  0.499280  1
  W  W43  1  0.917222  0.625259  0.500256  1
  W  W44  1  0.666831  -0.000435  0.498589  1
  W  W45  1  0.750070  0.124734  0.499201  1
  W  W46  1  0.833382  0.250022  0.499413  1
  W  W47  1  0.916720  0.375115  0.499712  1
  W  W48  1  0.833670  -0.000166  0.500042  1
  W  W49  1  0.916764  0.125037  0.499873  1
  S  S50  1  0.164709  0.915056  0.392979  1
  S  S51  1  0.083333  0.542912  0.391114  1
  S  S52  1  0.164479  0.667773  0.391404  1
  S  S53  1  0.244518  0.791721  0.391610  1
  S  S54  1  0.331265  0.915916  0.390164  1
  S  S55  1  0.083333  0.291991  0.389087  1
  S  S56  1  0.166491  0.417057  0.389366  1
  S  S57  1  0.249369  0.541943  0.389325  1
  S  S58  1  0.332284  0.666674  0.388413  1
  S  S59  1  0.415195  0.791487  0.387515  1
  S  S60  1  0.499452  0.916387  0.387477  1
  S  S61  1  0.083330  0.041386  0.391039  1
  S  S62  1  0.166492  0.166692  0.389222  1
  S  S63  1  0.249862  0.291787  0.388823  1
  S  S64  1  0.333145  0.416674  0.388691  1
  S  S65  1  0.416395  0.541453  0.387900  1
  S  S66  1  0.499675  0.666331  0.386935  1
  S  S67  1  0.583333  0.791345  0.386684  1
  S  S68  1  0.667213  0.916387  0.387478  1
  S  S69  1  0.249256  0.041191  0.389898  1
  S  S70  1  0.333098  0.166543  0.388766  1
  S  S71  1  0.416533  0.291589  0.388514  1
  S  S72  1  0.499940  0.416452  0.388304  1
  S  S73  1  0.583333  0.541261  0.387636  1
  S  S74  1  0.666992  0.666331  0.386935  1
  S  S75  1  0.751470  0.791488  0.387517  1
  S  S76  1  0.835399  0.915918  0.390168  1
  S  S77  1  0.416049  0.041272  0.388520  1
  S  S78  1  0.499864  0.166438  0.388332  1
  S  S79  1  0.583333  0.291506  0.388429  1
  S  S80  1  0.666727  0.416452  0.388304  1
  S  S81  1  0.750271  0.541453  0.387900  1
  S  S82  1  0.834382  0.666676  0.388410  1
  S  S83  1  0.922141  0.791731  0.391617  1
  S  S84  1  0.001938  0.915071  0.392984  1
  S  S85  1  0.583333  0.041369  0.388014  1
  S  S86  1  0.666803  0.166438  0.388332  1
  S  S87  1  0.750134  0.291590  0.388514  1
  S  S88  1  0.833522  0.416674  0.388691  1
  S  S89  1  0.917299  0.541945  0.389322  1
  S  S90  1  0.002196  0.667785  0.391406  1
  S  S91  1  0.750617  0.041273  0.388521  1
  S  S92  1  0.833567  0.166543  0.388767  1
  S  S93  1  0.916805  0.291787  0.388823  1
  S  S94  1  0.000175  0.417056  0.389366  1
  S  S95  1  0.917406  0.041194  0.389901  1
  S  S96  1  0.000173  0.166692  0.389222  1
  S  S97  1  0.083333  0.791749  0.618367  1
  S  S98  1  0.168468  0.918179  0.616957  1
  S  S99  1  0.083332  0.541262  0.611977  1
  S  S100  1  0.167831  0.666277  0.614784  1
  S  S101  1  0.249561  0.790591  0.612766  1
  S  S102  1  0.333812  0.916244  0.610470  1
  S  S103  1  0.083333  0.291815  0.610596  1
  S  S104  1  0.166824  0.416606  0.610949  1
  S  S105  1  0.250481  0.541626  0.610795  1
  S  S106  1  0.333740  0.666789  0.609607  1
  S  S107  1  0.416453  0.791102  0.608830  1
  S  S108  1  0.500168  0.916019  0.608892  1
  S  S109  1  0.083335  0.042514  0.612204  1
  S  S110  1  0.166837  0.167045  0.610818  1
  S  S111  1  0.250112  0.291734  0.610402  1
  S  S112  1  0.333519  0.416782  0.610102  1
  S  S113  1  0.416873  0.541903  0.609558  1
  S  S114  1  0.500068  0.666683  0.608480  1
  S  S115  1  0.583333  0.791168  0.607962  1
  S  S116  1  0.666496  0.916019  0.608893  1
  S  S117  1  0.250552  0.042188  0.611414  1
  S  S118  1  0.333547  0.166683  0.610148  1
  S  S119  1  0.416756  0.291595  0.610026  1
  S  S120  1  0.500044  0.416737  0.609822  1
  S  S121  1  0.583333  0.541867  0.609155  1
  S  S122  1  0.666599  0.666683  0.608480  1
  S  S123  1  0.750212  0.791102  0.608831  1
  S  S124  1  0.832846  0.916246  0.610480  1
  S  S125  1  0.416986  0.041368  0.609982  1
  S  S126  1  0.500085  0.166387  0.609749  1
  S  S127  1  0.583333  0.291488  0.609781  1
  S  S128  1  0.666623  0.416737  0.609822  1
  S  S129  1  0.749794  0.541903  0.609557  1
  S  S130  1  0.832929  0.666789  0.609604  1
  S  S131  1  0.917109  0.790586  0.612765  1
  S  S132  1  -0.001812  0.918188  0.616977  1
  S  S133  1  0.583332  0.041157  0.609261  1
  S  S134  1  0.666580  0.166387  0.609750  1
  S  S135  1  0.749910  0.291596  0.610026  1
  S  S136  1  0.833148  0.416783  0.610101  1
  S  S137  1  0.916185  0.541632  0.610791  1
  S  S138  1  -0.001162  0.666294  0.614764  1
  S  S139  1  0.749677  0.041369  0.609985  1
  S  S140  1  0.833117  0.166684  0.610149  1
  S  S141  1  0.916554  0.291734  0.610402  1
  S  S142  1  -0.000158  0.416607  0.610949  1
  S  S143  1  0.916109  0.042193  0.611420  1
  S  S144  1  -0.000171  0.167046  0.610819  1
