# generated using pymatgen
data_W48S95Br
_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   W48S95Br
_chemical_formula_sum   'W48 S95 Br1'
_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
  W  W1  1  -0.001846  0.749105  0.495693  1
  W  W2  1  0.083333  0.876893  0.495632  1
  W  W3  1  -0.000095  0.500278  0.500048  1
  W  W4  1  0.083333  0.625539  0.498049  1
  W  W5  1  0.168512  0.749105  0.495693  1
  W  W6  1  0.249524  0.874753  0.498173  1
  W  W7  1  0.000025  0.250246  0.500940  1
  W  W8  1  0.083333  0.375296  0.500811  1
  W  W9  1  0.166761  0.500278  0.500049  1
  W  W10  1  0.250489  0.624776  0.498969  1
  W  W11  1  0.333844  0.749778  0.499131  1
  W  W12  1  0.416563  0.874776  0.500358  1
  W  W13  1  -0.000027  0.000513  0.498835  1
  W  W14  1  0.083333  0.125331  0.500206  1
  W  W15  1  0.166642  0.250246  0.500939  1
  W  W16  1  0.250006  0.375202  0.500983  1
  W  W17  1  0.333488  0.499990  0.500692  1
  W  W18  1  0.416908  0.624882  0.500476  1
  W  W19  1  0.500107  0.749854  0.500931  1
  W  W20  1  0.583333  0.874809  0.501115  1
  W  W21  1  0.166693  0.000512  0.498835  1
  W  W22  1  0.249952  0.125174  0.500621  1
  W  W23  1  0.333276  0.250074  0.501204  1
  W  W24  1  0.416697  0.375002  0.501286  1
  W  W25  1  0.500070  0.499952  0.501138  1
  W  W26  1  0.583333  0.624904  0.501069  1
  W  W27  1  0.666560  0.749854  0.500931  1
  W  W28  1  0.750104  0.874776  0.500358  1
  W  W29  1  0.333102  -0.000072  0.500180  1
  W  W30  1  0.416546  0.124871  0.501087  1
  W  W31  1  0.499989  0.249884  0.501408  1
  W  W32  1  0.583333  0.374925  0.501405  1
  W  W33  1  0.666596  0.499952  0.501138  1
  W  W34  1  0.749758  0.624882  0.500476  1
  W  W35  1  0.832823  0.749778  0.499130  1
  W  W36  1  0.917143  0.874753  0.498173  1
  W  W37  1  0.499914  -0.000218  0.501033  1
  W  W38  1  0.583334  0.124796  0.501295  1
  W  W39  1  0.666678  0.249884  0.501408  1
  W  W40  1  0.749969  0.375002  0.501286  1
  W  W41  1  0.833179  0.499990  0.500692  1
  W  W42  1  0.916178  0.624776  0.498969  1
  W  W43  1  0.666753  -0.000218  0.501033  1
  W  W44  1  0.750120  0.124871  0.501087  1
  W  W45  1  0.833391  0.250074  0.501203  1
  W  W46  1  0.916661  0.375202  0.500983  1
  W  W47  1  0.833565  -0.000073  0.500180  1
  W  W48  1  0.916716  0.125174  0.500622  1
  S  S49  1  0.167828  0.918331  0.386733  1
  S  S50  1  0.083333  0.541385  0.388767  1
  S  S51  1  0.167829  0.665053  0.386759  1
  S  S52  1  0.252290  0.791647  0.386869  1
  S  S53  1  0.333774  0.916773  0.388975  1
  S  S54  1  0.083333  0.291920  0.390256  1
  S  S55  1  0.166728  0.416667  0.389950  1
  S  S56  1  0.250524  0.541086  0.389120  1
  S  S57  1  0.334306  0.666248  0.388674  1
  S  S58  1  0.417582  0.791597  0.389375  1
  S  S59  1  0.500165  0.916538  0.390191  1
  S  S60  1  0.083333  0.042636  0.388440  1
  S  S61  1  0.166792  0.167127  0.389891  1
  S  S62  1  0.250069  0.291844  0.390400  1
  S  S63  1  0.333513  0.416540  0.390306  1
  S  S64  1  0.416993  0.541443  0.390020  1
  S  S65  1  0.500336  0.666582  0.390056  1
  S  S66  1  0.583333  0.791587  0.390289  1
  S  S67  1  0.666502  0.916538  0.390191  1
  S  S68  1  0.250468  0.042341  0.389131  1
  S  S69  1  0.333465  0.166859  0.390316  1
  S  S70  1  0.416746  0.291643  0.390715  1
  S  S71  1  0.500091  0.416555  0.390641  1
  S  S72  1  0.583333  0.541568  0.390389  1
  S  S73  1  0.666330  0.666582  0.390055  1
  S  S74  1  0.749084  0.791597  0.389375  1
  S  S75  1  0.832893  0.916773  0.388974  1
  S  S76  1  0.416816  0.041631  0.390136  1
  S  S77  1  0.500015  0.166561  0.390698  1
  S  S78  1  0.583333  0.291557  0.390816  1
  S  S79  1  0.666576  0.416555  0.390641  1
  S  S80  1  0.749673  0.541442  0.390020  1
  S  S81  1  0.832361  0.666249  0.388675  1
  S  S82  1  0.914377  0.791647  0.386869  1
  S  S83  1  -0.001161  0.918331  0.386734  1
  S  S84  1  0.583333  0.041509  0.390522  1
  S  S85  1  0.666652  0.166561  0.390698  1
  S  S86  1  0.749921  0.291642  0.390715  1
  S  S87  1  0.833154  0.416540  0.390306  1
  S  S88  1  0.916143  0.541086  0.389120  1
  S  S89  1  -0.001163  0.665052  0.386759  1
  S  S90  1  0.749851  0.041631  0.390135  1
  S  S91  1  0.833202  0.166858  0.390316  1
  S  S92  1  0.916597  0.291844  0.390400  1
  S  S93  1  -0.000062  0.416666  0.389949  1
  S  S94  1  0.916198  0.042341  0.389131  1
  S  S95  1  -0.000125  0.167127  0.389890  1
  S  S96  1  0.083333  0.791715  0.601902  1
  S  S97  1  0.165590  0.916449  0.608471  1
  S  S98  1  0.083333  0.542734  0.610033  1
  S  S99  1  0.166908  0.667625  0.608496  1
  S  S100  1  0.249139  0.791009  0.608609  1
  S  S101  1  0.332301  0.916146  0.610219  1
  S  S102  1  0.083334  0.291970  0.611621  1
  S  S103  1  0.166583  0.417231  0.611338  1
  S  S104  1  0.249929  0.542100  0.610816  1
  S  S105  1  0.333149  0.666739  0.610493  1
  S  S106  1  0.416233  0.791465  0.611112  1
  S  S107  1  0.499654  0.916364  0.611605  1
  S  S108  1  0.083334  0.041557  0.610188  1
  S  S109  1  0.166544  0.166712  0.611337  1
  S  S110  1  0.249881  0.291880  0.611734  1
  S  S111  1  0.333283  0.416859  0.611727  1
  S  S112  1  0.416605  0.541754  0.611565  1
  S  S113  1  0.499903  0.666578  0.611712  1
  S  S114  1  0.583333  0.791504  0.611894  1
  S  S115  1  0.667013  0.916363  0.611605  1
  S  S116  1  0.249573  0.041444  0.610759  1
  S  S117  1  0.333141  0.166570  0.611671  1
  S  S118  1  0.416594  0.291640  0.611939  1
  S  S119  1  0.499985  0.416695  0.611965  1
  S  S120  1  0.583333  0.541652  0.611898  1
  S  S121  1  0.666764  0.666578  0.611712  1
  S  S122  1  0.750434  0.791464  0.611111  1
  S  S123  1  0.834365  0.916146  0.610219  1
  S  S124  1  0.416245  0.041288  0.611467  1
  S  S125  1  0.499887  0.166400  0.611893  1
  S  S126  1  0.583333  0.291554  0.612025  1
  S  S127  1  0.666682  0.416695  0.611966  1
  S  S128  1  0.750061  0.541754  0.611565  1
  S  S129  1  0.833518  0.666738  0.610494  1
  S  S130  1  0.917528  0.791009  0.608608  1
  S  S131  1  0.001077  0.916448  0.608471  1
  S  S132  1  0.583333  0.041344  0.611797  1
  S  S133  1  0.666780  0.166400  0.611893  1
  S  S134  1  0.750073  0.291640  0.611939  1
  S  S135  1  0.833383  0.416859  0.611727  1
  S  S136  1  0.916737  0.542100  0.610815  1
  S  S137  1  -0.000241  0.667625  0.608496  1
  S  S138  1  0.750421  0.041288  0.611467  1
  S  S139  1  0.833526  0.166570  0.611671  1
  S  S140  1  0.916786  0.291880  0.611734  1
  S  S141  1  0.000083  0.417231  0.611338  1
  S  S142  1  0.917094  0.041444  0.610759  1
  S  S143  1  0.000123  0.166712  0.611337  1
  Br  Br144  1  0.083333  0.791691  0.367448  1
