# 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  0.083333  0.852569  0.363182  1
  W  W2  1  0.002459  0.752046  0.508898  1
  W  W3  1  0.083333  0.873082  0.521505  1
  W  W4  1  0.000285  0.500795  0.499549  1
  W  W5  1  0.083333  0.627297  0.504264  1
  W  W6  1  0.164207  0.752047  0.508898  1
  W  W7  1  0.248812  0.872947  0.507095  1
  W  W8  1  0.000266  0.249661  0.497810  1
  W  W9  1  0.083333  0.375393  0.498001  1
  W  W10  1  0.166382  0.500795  0.499549  1
  W  W11  1  0.249556  0.625759  0.501276  1
  W  W12  1  0.332487  0.749442  0.502521  1
  W  W13  1  0.416440  0.874001  0.502049  1
  W  W14  1  0.001014  0.998532  0.503528  1
  W  W15  1  0.083333  0.124436  0.499814  1
  W  W16  1  0.166401  0.249661  0.497810  1
  W  W17  1  0.249825  0.375023  0.497178  1
  W  W18  1  0.332967  0.500375  0.497714  1
  W  W19  1  0.416391  0.624773  0.499058  1
  W  W20  1  0.499840  0.749340  0.500267  1
  W  W21  1  0.583333  0.874196  0.500618  1
  W  W22  1  0.165653  0.998532  0.503528  1
  W  W23  1  0.249568  0.124108  0.499149  1
  W  W24  1  0.332930  0.249590  0.496729  1
  W  W25  1  0.416228  0.374663  0.495720  1
  W  W26  1  0.500021  0.499696  0.496306  1
  W  W27  1  0.583333  0.624748  0.498144  1
  W  W28  1  0.666827  0.749340  0.500267  1
  W  W29  1  0.750227  0.874001  0.502049  1
  W  W30  1  0.332507  0.998949  0.501704  1
  W  W31  1  0.416171  0.123969  0.497972  1
  W  W32  1  0.499938  0.249175  0.495639  1
  W  W33  1  0.583333  0.374679  0.495002  1
  W  W34  1  0.666646  0.499696  0.496306  1
  W  W35  1  0.750276  0.624773  0.499058  1
  W  W36  1  0.834180  0.749443  0.502521  1
  W  W37  1  0.917855  0.872947  0.507095  1
  W  W38  1  0.499796  0.998891  0.499813  1
  W  W39  1  0.583333  0.124121  0.497322  1
  W  W40  1  0.666728  0.249176  0.495639  1
  W  W41  1  0.750438  0.374663  0.495720  1
  W  W42  1  0.833700  0.500375  0.497715  1
  W  W43  1  0.917111  0.625759  0.501276  1
  W  W44  1  0.666871  0.998891  0.499813  1
  W  W45  1  0.750495  0.123969  0.497973  1
  W  W46  1  0.833736  0.249590  0.496729  1
  W  W47  1  0.916842  0.375023  0.497178  1
  W  W48  1  0.834160  0.998949  0.501704  1
  W  W49  1  0.917098  0.124108  0.499149  1
  S  S50  1  0.164253  0.910733  0.396667  1
  S  S51  1  0.083333  0.544659  0.390743  1
  S  S52  1  0.164491  0.671004  0.394604  1
  S  S53  1  0.246105  0.791368  0.395461  1
  S  S54  1  0.331405  0.914579  0.393327  1
  S  S55  1  0.083333  0.291700  0.387245  1
  S  S56  1  0.166256  0.417810  0.387713  1
  S  S57  1  0.248885  0.543270  0.388851  1
  S  S58  1  0.332283  0.667271  0.390094  1
  S  S59  1  0.415414  0.791194  0.390944  1
  S  S60  1  0.499349  0.915250  0.390066  1
  S  S61  1  0.083333  0.039802  0.391587  1
  S  S62  1  0.166365  0.165515  0.388174  1
  S  S63  1  0.249313  0.291389  0.386604  1
  S  S64  1  0.332525  0.417198  0.386299  1
  S  S65  1  0.416017  0.542210  0.386979  1
  S  S66  1  0.499531  0.666837  0.388312  1
  S  S67  1  0.583333  0.791115  0.389637  1
  S  S68  1  0.667318  0.915250  0.390066  1
  S  S69  1  0.248632  0.039366  0.390866  1
  S  S70  1  0.332529  0.165250  0.387371  1
  S  S71  1  0.416068  0.290922  0.385504  1
  S  S72  1  0.499560  0.416590  0.385116  1
  S  S73  1  0.583333  0.542049  0.386207  1
  S  S74  1  0.667136  0.666837  0.388312  1
  S  S75  1  0.751253  0.791194  0.390945  1
  S  S76  1  0.835261  0.914579  0.393327  1
  S  S77  1  0.415543  0.039590  0.389207  1
  S  S78  1  0.499521  0.164971  0.386389  1
  S  S79  1  0.583333  0.290792  0.384923  1
  S  S80  1  0.667107  0.416590  0.385116  1
  S  S81  1  0.750650  0.542210  0.386979  1
  S  S82  1  0.834384  0.667272  0.390094  1
  S  S83  1  0.920562  0.791368  0.395461  1
  S  S84  1  0.002414  0.910733  0.396666  1
  S  S85  1  0.583333  0.039810  0.388388  1
  S  S86  1  0.667146  0.164971  0.386389  1
  S  S87  1  0.750599  0.290922  0.385504  1
  S  S88  1  0.834142  0.417198  0.386299  1
  S  S89  1  0.917782  0.543270  0.388851  1
  S  S90  1  0.002175  0.671004  0.394604  1
  S  S91  1  0.751124  0.039590  0.389208  1
  S  S92  1  0.834138  0.165250  0.387371  1
  S  S93  1  0.917354  0.291389  0.386605  1
  S  S94  1  0.000410  0.417810  0.387713  1
  S  S95  1  0.918035  0.039366  0.390866  1
  S  S96  1  0.000302  0.165515  0.388174  1
  S  S97  1  0.083333  0.789785  0.625923  1
  S  S98  1  0.168889  0.917933  0.621868  1
  S  S99  1  0.083333  0.541701  0.611495  1
  S  S100  1  0.167819  0.667223  0.615596  1
  S  S101  1  0.250298  0.789579  0.617855  1
  S  S102  1  0.334332  0.916272  0.614043  1
  S  S103  1  0.083333  0.291708  0.608398  1
  S  S104  1  0.166853  0.416540  0.608711  1
  S  S105  1  0.250306  0.541402  0.610136  1
  S  S106  1  0.333895  0.665622  0.611813  1
  S  S107  1  0.417035  0.790546  0.612418  1
  S  S108  1  0.500348  0.916135  0.611613  1
  S  S109  1  0.083333  0.042170  0.613150  1
  S  S110  1  0.166772  0.166797  0.609627  1
  S  S111  1  0.250069  0.291554  0.607704  1
  S  S112  1  0.333538  0.416371  0.607229  1
  S  S113  1  0.417030  0.540798  0.608204  1
  S  S114  1  0.500199  0.665588  0.609874  1
  S  S115  1  0.583333  0.790760  0.611101  1
  S  S116  1  0.666319  0.916135  0.611613  1
  S  S117  1  0.249734  0.041872  0.612051  1
  S  S118  1  0.333355  0.166602  0.608384  1
  S  S119  1  0.416808  0.291294  0.606255  1
  S  S120  1  0.500058  0.415963  0.605897  1
  S  S121  1  0.583333  0.540758  0.607396  1
  S  S122  1  0.666467  0.665588  0.609874  1
  S  S123  1  0.749632  0.790546  0.612418  1
  S  S124  1  0.832335  0.916272  0.614044  1
  S  S125  1  0.416782  0.041488  0.610372  1
  S  S126  1  0.499968  0.166371  0.607301  1
  S  S127  1  0.583333  0.291265  0.605554  1
  S  S128  1  0.666608  0.415963  0.605897  1
  S  S129  1  0.749637  0.540798  0.608204  1
  S  S130  1  0.832772  0.665623  0.611813  1
  S  S131  1  0.916369  0.789579  0.617855  1
  S  S132  1  0.997777  0.917933  0.621868  1
  S  S133  1  0.583333  0.041432  0.609440  1
  S  S134  1  0.666699  0.166371  0.607301  1
  S  S135  1  0.749858  0.291294  0.606255  1
  S  S136  1  0.833128  0.416371  0.607230  1
  S  S137  1  0.916361  0.541402  0.610136  1
  S  S138  1  0.998847  0.667223  0.615596  1
  S  S139  1  0.749885  0.041487  0.610372  1
  S  S140  1  0.833311  0.166602  0.608384  1
  S  S141  1  0.916597  0.291553  0.607705  1
  S  S142  1  0.999814  0.416540  0.608711  1
  S  S143  1  0.916933  0.041872  0.612051  1
  S  S144  1  0.999894  0.166797  0.609627  1
