# generated using pymatgen data_W47S96Br _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 W47S96Br _chemical_formula_sum 'W47 S96 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 0.088758 0.878242 0.500003 1 W W2 1 0.000000 0.497611 0.500005 1 W W3 1 0.082238 0.620956 0.500002 1 W W4 1 0.173946 0.749925 0.499999 1 W W5 1 0.251983 0.876077 0.500001 1 W W6 1 0.000000 0.249622 0.500005 1 W W7 1 0.083475 0.373788 0.500006 1 W W8 1 0.167684 0.498224 0.500005 1 W W9 1 0.250108 0.624053 0.500001 1 W W10 1 0.335064 0.749810 0.499998 1 W W11 1 0.417526 0.875064 0.499999 1 W W12 1 -0.000000 0.000712 0.500005 1 W W13 1 0.083465 0.125115 0.500005 1 W W14 1 0.166883 0.249650 0.500005 1 W W15 1 0.250410 0.374249 0.500003 1 W W16 1 0.333520 0.499335 0.500002 1 W W17 1 0.417124 0.624466 0.499999 1 W W18 1 0.500000 0.749392 0.499996 1 W W19 1 0.582474 0.875064 0.499998 1 W W20 1 0.167540 0.001061 0.500003 1 W W21 1 0.250270 0.125542 0.500002 1 W W22 1 0.333525 0.249897 0.500001 1 W W23 1 0.416891 0.374716 0.500000 1 W W24 1 0.500000 0.499481 0.499996 1 W W25 1 0.582876 0.624466 0.499995 1 W W26 1 0.664936 0.749810 0.499996 1 W W27 1 0.748017 0.876077 0.500000 1 W W28 1 0.334023 0.000690 0.499999 1 W W29 1 0.416895 0.125283 0.499999 1 W W30 1 0.500000 0.250131 0.499998 1 W W31 1 0.583109 0.374716 0.499996 1 W W32 1 0.666480 0.499335 0.499996 1 W W33 1 0.749893 0.624053 0.499998 1 W W34 1 0.826054 0.749924 0.499999 1 W W35 1 0.911241 0.878242 0.500003 1 W W36 1 0.500000 0.000327 0.499996 1 W W37 1 0.583105 0.125283 0.499998 1 W W38 1 0.666475 0.249897 0.499998 1 W W39 1 0.749590 0.374248 0.499996 1 W W40 1 0.832316 0.498224 0.500000 1 W W41 1 0.917761 0.620956 0.500000 1 W W42 1 0.665977 0.000690 0.500000 1 W W43 1 0.749730 0.125542 0.500001 1 W W44 1 0.833117 0.249649 0.500001 1 W W45 1 0.916525 0.373788 0.500003 1 W W46 1 0.832461 0.001060 0.500002 1 W W47 1 0.916536 0.125114 0.500004 1 S S48 1 0.095790 0.794203 0.386334 1 S S49 1 0.169742 0.918836 0.388105 1 S S50 1 0.084030 0.538172 0.388864 1 S S51 1 0.166345 0.665828 0.390434 1 S S52 1 0.254441 0.792914 0.387925 1 S S53 1 0.334919 0.917498 0.389051 1 S S54 1 0.083482 0.290881 0.388990 1 S S55 1 0.167052 0.415224 0.389056 1 S S56 1 0.250440 0.540807 0.388991 1 S S57 1 0.333813 0.665924 0.389392 1 S S58 1 0.417680 0.791511 0.388988 1 S S59 1 0.500000 0.917036 0.388892 1 S S60 1 0.083371 0.042037 0.389096 1 S S61 1 0.166740 0.166661 0.388988 1 S S62 1 0.250247 0.291232 0.389015 1 S S63 1 0.333647 0.416130 0.389072 1 S S64 1 0.416800 0.541086 0.389174 1 S S65 1 0.500000 0.666099 0.388859 1 S S66 1 0.582320 0.791510 0.388988 1 S S67 1 0.665081 0.917498 0.389052 1 S S68 1 0.250752 0.042584 0.389071 1 S S69 1 0.333650 0.166851 0.389026 1 S S70 1 0.416714 0.291567 0.389051 1 S S71 1 0.500000 0.416373 0.388978 1 S S72 1 0.583200 0.541086 0.389175 1 S S73 1 0.666187 0.665924 0.389393 1 S S74 1 0.745558 0.792914 0.387926 1 S S75 1 0.830258 0.918836 0.388105 1 S S76 1 0.417023 0.042174 0.388992 1 S S77 1 0.500000 0.167004 0.389067 1 S S78 1 0.583286 0.291567 0.389051 1 S S79 1 0.666353 0.416130 0.389074 1 S S80 1 0.749560 0.540806 0.388994 1 S S81 1 0.833655 0.665827 0.390437 1 S S82 1 0.904209 0.794202 0.386334 1 S S83 1 -0.000000 0.916620 0.389823 1 S S84 1 0.582977 0.042174 0.388991 1 S S85 1 0.666351 0.166851 0.389026 1 S S86 1 0.749753 0.291231 0.389016 1 S S87 1 0.832948 0.415224 0.389057 1 S S88 1 0.915970 0.538172 0.388865 1 S S89 1 0.000000 0.660684 0.390716 1 S S90 1 0.749248 0.042583 0.389071 1 S S91 1 0.833261 0.166661 0.388988 1 S S92 1 0.916518 0.290881 0.388991 1 S S93 1 -0.000000 0.414929 0.388854 1 S S94 1 0.916629 0.042037 0.389096 1 S S95 1 -0.000000 0.166582 0.389118 1 S S96 1 0.095792 0.794202 0.613666 1 S S97 1 0.169743 0.918836 0.611894 1 S S98 1 0.084030 0.538172 0.611133 1 S S99 1 0.166345 0.665828 0.609563 1 S S100 1 0.254441 0.792914 0.612073 1 S S101 1 0.334919 0.917498 0.610949 1 S S102 1 0.083482 0.290881 0.611005 1 S S103 1 0.167052 0.415224 0.610940 1 S S104 1 0.250440 0.540806 0.611005 1 S S105 1 0.333813 0.665924 0.610608 1 S S106 1 0.417678 0.791510 0.611016 1 S S107 1 0.500000 0.917036 0.611110 1 S S108 1 0.083371 0.042036 0.610901 1 S S109 1 0.166740 0.166662 0.611008 1 S S110 1 0.250246 0.291232 0.610983 1 S S111 1 0.333645 0.416130 0.610927 1 S S112 1 0.416800 0.541087 0.610827 1 S S113 1 0.500000 0.666098 0.611143 1 S S114 1 0.582322 0.791511 0.611016 1 S S115 1 0.665080 0.917498 0.610949 1 S S116 1 0.250752 0.042583 0.610929 1 S S117 1 0.333651 0.166850 0.610973 1 S S118 1 0.416713 0.291566 0.610951 1 S S119 1 0.500000 0.416374 0.611021 1 S S120 1 0.583200 0.541086 0.610828 1 S S121 1 0.666187 0.665924 0.610609 1 S S122 1 0.745559 0.792914 0.612073 1 S S123 1 0.830257 0.918836 0.611894 1 S S124 1 0.417023 0.042175 0.611009 1 S S125 1 0.500000 0.167005 0.610937 1 S S126 1 0.583287 0.291566 0.610951 1 S S127 1 0.666355 0.416131 0.610928 1 S S128 1 0.749560 0.540806 0.611008 1 S S129 1 0.833655 0.665828 0.609564 1 S S130 1 0.904208 0.794202 0.613666 1 S S131 1 -0.000000 0.916620 0.610178 1 S S132 1 0.582977 0.042175 0.611009 1 S S133 1 0.666349 0.166850 0.610974 1 S S134 1 0.749754 0.291232 0.610983 1 S S135 1 0.832947 0.415224 0.610942 1 S S136 1 0.915970 0.538171 0.611134 1 S S137 1 0.000000 0.660684 0.609285 1 S S138 1 0.749248 0.042583 0.610928 1 S S139 1 0.833261 0.166661 0.611007 1 S S140 1 0.916518 0.290881 0.611007 1 S S141 1 0.000000 0.414929 0.611143 1 S S142 1 0.916629 0.042036 0.610901 1 S S143 1 -0.000000 0.166582 0.610879 1 Br Br144 1 -0.000000 0.781353 0.500001 1