# generated using pymatgen
data_BeW47S96
_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   BeW47S96
_chemical_formula_sum   'Be1 W47 S96'
_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  0.000000  0.749906  0.500000  1
  W  W2  1  0.085464  0.875914  0.500000  1
  W  W3  1  -0.000000  0.499202  0.500000  1
  W  W4  1  0.083180  0.622945  0.500000  1
  W  W5  1  0.168602  0.751168  0.500000  1
  W  W6  1  0.250693  0.875416  0.500000  1
  W  W7  1  0.000000  0.249637  0.500000  1
  W  W8  1  0.083406  0.374446  0.500000  1
  W  W9  1  0.166614  0.499446  0.500000  1
  W  W10  1  0.249679  0.625176  0.500000  1
  W  W11  1  0.333726  0.750364  0.500000  1
  W  W12  1  0.416980  0.875281  0.500000  1
  W  W13  1  0.000000  -0.000356  0.500000  1
  W  W14  1  0.083409  0.124731  0.500000  1
  W  W15  1  0.166706  0.249743  0.500000  1
  W  W16  1  0.250075  0.374740  0.500000  1
  W  W17  1  0.333178  0.500048  0.500000  1
  W  W18  1  0.416587  0.625184  0.500000  1
  W  W19  1  0.500000  0.750173  0.500000  1
  W  W20  1  0.583020  0.875281  0.500000  1
  W  W21  1  0.167209  0.000201  0.500000  1
  W  W22  1  0.250193  0.125119  0.500000  1
  W  W23  1  0.333414  0.249991  0.500000  1
  W  W24  1  0.416663  0.375066  0.500000  1
  W  W25  1  0.500000  0.500112  0.500000  1
  W  W26  1  0.583413  0.625184  0.500000  1
  W  W27  1  0.666273  0.750364  0.500000  1
  W  W28  1  0.749307  0.875416  0.500000  1
  W  W29  1  0.333698  0.000339  0.500000  1
  W  W30  1  0.416769  0.125169  0.500000  1
  W  W31  1  0.500000  0.250100  0.500000  1
  W  W32  1  0.583337  0.375066  0.500000  1
  W  W33  1  0.666822  0.500048  0.500000  1
  W  W34  1  0.750321  0.625176  0.500000  1
  W  W35  1  0.831398  0.751168  0.500000  1
  W  W36  1  0.914536  0.875914  0.500000  1
  W  W37  1  0.500000  0.000256  0.500000  1
  W  W38  1  0.583231  0.125169  0.500000  1
  W  W39  1  0.666586  0.249991  0.500000  1
  W  W40  1  0.749925  0.374740  0.500000  1
  W  W41  1  0.833386  0.499446  0.500000  1
  W  W42  1  0.916820  0.622945  0.500000  1
  W  W43  1  0.666302  0.000339  0.500000  1
  W  W44  1  0.749807  0.125119  0.500000  1
  W  W45  1  0.833294  0.249743  0.500000  1
  W  W46  1  0.916594  0.374446  0.500000  1
  W  W47  1  0.832791  0.000201  0.500000  1
  W  W48  1  0.916591  0.124731  0.500000  1
  S  S49  1  0.082603  0.791322  0.392538  1
  S  S50  1  0.167838  0.917228  0.388643  1
  S  S51  1  0.083289  0.540457  0.388688  1
  S  S52  1  0.165716  0.667147  0.390028  1
  S  S53  1  0.251067  0.792328  0.388650  1
  S  S54  1  0.333905  0.917078  0.389204  1
  S  S55  1  0.083351  0.291245  0.389212  1
  S  S56  1  0.166738  0.416204  0.389242  1
  S  S57  1  0.249795  0.541747  0.389320  1
  S  S58  1  0.333156  0.666832  0.389322  1
  S  S59  1  0.416920  0.791901  0.389203  1
  S  S60  1  0.500000  0.916962  0.389119  1
  S  S61  1  0.083363  0.041398  0.389280  1
  S  S62  1  0.166666  0.166478  0.389240  1
  S  S63  1  0.250034  0.291477  0.389245  1
  S  S64  1  0.333300  0.416706  0.389298  1
  S  S65  1  0.416571  0.541788  0.389369  1
  S  S66  1  0.500000  0.666753  0.389305  1
  S  S67  1  0.583080  0.791901  0.389203  1
  S  S68  1  0.666095  0.917078  0.389204  1
  S  S69  1  0.250349  0.041917  0.389207  1
  S  S70  1  0.333450  0.166754  0.389203  1
  S  S71  1  0.416684  0.291745  0.389260  1
  S  S72  1  0.500000  0.416776  0.389300  1
  S  S73  1  0.583429  0.541788  0.389369  1
  S  S74  1  0.666844  0.666832  0.389322  1
  S  S75  1  0.748933  0.792328  0.388650  1
  S  S76  1  0.832162  0.917228  0.388643  1
  S  S77  1  0.416840  0.041929  0.389146  1
  S  S78  1  0.500000  0.166821  0.389201  1
  S  S79  1  0.583316  0.291745  0.389260  1
  S  S80  1  0.666700  0.416706  0.389298  1
  S  S81  1  0.750205  0.541747  0.389320  1
  S  S82  1  0.834284  0.667147  0.390028  1
  S  S83  1  0.917397  0.791322  0.392538  1
  S  S84  1  0.000000  0.915696  0.390011  1
  S  S85  1  0.583160  0.041929  0.389146  1
  S  S86  1  0.666550  0.166754  0.389203  1
  S  S87  1  0.749966  0.291477  0.389245  1
  S  S88  1  0.833262  0.416204  0.389242  1
  S  S89  1  0.916711  0.540457  0.388688  1
  S  S90  1  -0.000000  0.667412  0.392583  1
  S  S91  1  0.749651  0.041917  0.389207  1
  S  S92  1  0.833334  0.166478  0.389240  1
  S  S93  1  0.916649  0.291245  0.389212  1
  S  S94  1  -0.000000  0.415902  0.389266  1
  S  S95  1  0.916637  0.041398  0.389280  1
  S  S96  1  0.000000  0.166330  0.389310  1
  S  S97  1  0.082603  0.791322  0.607462  1
  S  S98  1  0.167838  0.917228  0.611357  1
  S  S99  1  0.083289  0.540457  0.611312  1
  S  S100  1  0.165716  0.667147  0.609972  1
  S  S101  1  0.251067  0.792328  0.611350  1
  S  S102  1  0.333905  0.917078  0.610796  1
  S  S103  1  0.083351  0.291245  0.610788  1
  S  S104  1  0.166738  0.416204  0.610758  1
  S  S105  1  0.249795  0.541747  0.610680  1
  S  S106  1  0.333156  0.666832  0.610678  1
  S  S107  1  0.416920  0.791901  0.610797  1
  S  S108  1  0.500000  0.916962  0.610881  1
  S  S109  1  0.083363  0.041398  0.610720  1
  S  S110  1  0.166666  0.166478  0.610760  1
  S  S111  1  0.250034  0.291477  0.610755  1
  S  S112  1  0.333300  0.416706  0.610702  1
  S  S113  1  0.416571  0.541788  0.610631  1
  S  S114  1  0.500000  0.666753  0.610695  1
  S  S115  1  0.583080  0.791901  0.610797  1
  S  S116  1  0.666095  0.917078  0.610796  1
  S  S117  1  0.250349  0.041917  0.610793  1
  S  S118  1  0.333450  0.166754  0.610797  1
  S  S119  1  0.416684  0.291745  0.610740  1
  S  S120  1  0.500000  0.416776  0.610700  1
  S  S121  1  0.583429  0.541788  0.610631  1
  S  S122  1  0.666844  0.666832  0.610678  1
  S  S123  1  0.748933  0.792328  0.611350  1
  S  S124  1  0.832162  0.917228  0.611357  1
  S  S125  1  0.416841  0.041929  0.610854  1
  S  S126  1  0.500000  0.166821  0.610799  1
  S  S127  1  0.583316  0.291745  0.610740  1
  S  S128  1  0.666700  0.416706  0.610702  1
  S  S129  1  0.750205  0.541747  0.610680  1
  S  S130  1  0.834284  0.667147  0.609972  1
  S  S131  1  0.917397  0.791322  0.607462  1
  S  S132  1  0.000000  0.915696  0.609989  1
  S  S133  1  0.583160  0.041929  0.610854  1
  S  S134  1  0.666550  0.166754  0.610797  1
  S  S135  1  0.749966  0.291477  0.610755  1
  S  S136  1  0.833262  0.416204  0.610758  1
  S  S137  1  0.916711  0.540457  0.611312  1
  S  S138  1  0.000000  0.667412  0.607417  1
  S  S139  1  0.749651  0.041917  0.610793  1
  S  S140  1  0.833334  0.166478  0.610760  1
  S  S141  1  0.916649  0.291245  0.610788  1
  S  S142  1  0.000000  0.415902  0.610734  1
  S  S143  1  0.916637  0.041398  0.610720  1
  S  S144  1  -0.000000  0.166330  0.610690  1
