# 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 -0.002548 0.748699 0.497635 1 W W2 1 0.083328 0.877700 0.497844 1 W W3 1 -0.000019 0.500031 0.500350 1 W W4 1 0.083335 0.625739 0.498951 1 W W5 1 0.169213 0.748694 0.497649 1 W W6 1 0.249264 0.874699 0.499009 1 W W7 1 -0.000054 0.250216 0.500779 1 W W8 1 0.083334 0.375185 0.500694 1 W W9 1 0.166687 0.500031 0.500351 1 W W10 1 0.250312 0.624769 0.499689 1 W W11 1 0.333731 0.749886 0.499828 1 W W12 1 0.416704 0.875011 0.500594 1 W W13 1 -0.000103 0.000433 0.499690 1 W W14 1 0.083333 0.125414 0.500501 1 W W15 1 0.166721 0.250216 0.500779 1 W W16 1 0.250017 0.375072 0.500623 1 W W17 1 0.333579 0.499839 0.500550 1 W W18 1 0.416952 0.624780 0.500664 1 W W19 1 0.500180 0.749839 0.501028 1 W W20 1 0.583333 0.874959 0.501008 1 W W21 1 0.166769 0.000433 0.499690 1 W W22 1 0.250038 0.125314 0.500523 1 W W23 1 0.333339 0.250071 0.500501 1 W W24 1 0.416740 0.374932 0.500379 1 W W25 1 0.500061 0.499803 0.500646 1 W W26 1 0.583334 0.624852 0.501028 1 W W27 1 0.666486 0.749839 0.501029 1 W W28 1 0.749963 0.875011 0.500596 1 W W29 1 0.333367 0.000038 0.500343 1 W W30 1 0.416685 0.124979 0.500417 1 W W31 1 0.500047 0.249895 0.500134 1 W W32 1 0.583334 0.374865 0.500199 1 W W33 1 0.666606 0.499803 0.500647 1 W W34 1 0.749715 0.624780 0.500665 1 W W35 1 0.832937 0.749887 0.499825 1 W W36 1 0.917401 0.874702 0.499009 1 W W37 1 0.499957 -0.000075 0.500732 1 W W38 1 0.583334 0.124969 0.500434 1 W W39 1 0.666620 0.249896 0.500135 1 W W40 1 0.749927 0.374932 0.500380 1 W W41 1 0.833089 0.499840 0.500550 1 W W42 1 0.916356 0.624770 0.499686 1 W W43 1 0.666710 -0.000075 0.500733 1 W W44 1 0.749982 0.124979 0.500417 1 W W45 1 0.833328 0.250071 0.500501 1 W W46 1 0.916651 0.375072 0.500623 1 W W47 1 0.833300 0.000039 0.500344 1 W W48 1 0.916629 0.125315 0.500523 1 S S49 1 0.167452 0.918270 0.387636 1 S S50 1 0.083334 0.541646 0.389496 1 S S51 1 0.167829 0.665279 0.387550 1 S S52 1 0.252010 0.791503 0.387679 1 S S53 1 0.333447 0.916662 0.389608 1 S S54 1 0.083333 0.291841 0.390060 1 S S55 1 0.166652 0.416655 0.389813 1 S S56 1 0.250312 0.541182 0.389509 1 S S57 1 0.334138 0.666304 0.389405 1 S S58 1 0.417387 0.791686 0.389814 1 S S59 1 0.500135 0.916600 0.390066 1 S S60 1 0.083333 0.042504 0.389324 1 S S61 1 0.166718 0.167059 0.389881 1 S S62 1 0.249959 0.291792 0.389908 1 S S63 1 0.333366 0.416563 0.389758 1 S S64 1 0.416899 0.541489 0.389867 1 S S65 1 0.500266 0.666572 0.390190 1 S S66 1 0.583334 0.791603 0.390333 1 S S67 1 0.666532 0.916600 0.390067 1 S S68 1 0.250378 0.042186 0.389500 1 S S69 1 0.333397 0.166804 0.389730 1 S S70 1 0.416625 0.291627 0.389560 1 S S71 1 0.500010 0.416620 0.389608 1 S S72 1 0.583334 0.541613 0.390026 1 S S73 1 0.666402 0.666572 0.390191 1 S S74 1 0.749278 0.791686 0.389815 1 S S75 1 0.833218 0.916664 0.389609 1 S S76 1 0.416798 0.041596 0.389756 1 S S77 1 0.500011 0.166505 0.389542 1 S S78 1 0.583334 0.291575 0.389326 1 S S79 1 0.666658 0.416620 0.389608 1 S S80 1 0.749768 0.541488 0.389868 1 S S81 1 0.832529 0.666305 0.389403 1 S S82 1 0.914652 0.791508 0.387675 1 S S83 1 -0.000791 0.918271 0.387632 1 S S84 1 0.583334 0.041506 0.389940 1 S S85 1 0.666656 0.166506 0.389543 1 S S86 1 0.750042 0.291628 0.389561 1 S S87 1 0.833301 0.416563 0.389758 1 S S88 1 0.916356 0.541183 0.389509 1 S S89 1 -0.001159 0.665277 0.387548 1 S S90 1 0.749869 0.041597 0.389757 1 S S91 1 0.833270 0.166805 0.389730 1 S S92 1 0.916708 0.291793 0.389908 1 S S93 1 0.000015 0.416655 0.389813 1 S S94 1 0.916288 0.042186 0.389501 1 S S95 1 -0.000051 0.167060 0.389881 1 S S96 1 0.083332 0.791707 0.602692 1 S S97 1 0.166076 0.916848 0.609973 1 S S98 1 0.083334 0.542506 0.610340 1 S S99 1 0.167050 0.667111 0.609900 1 S S100 1 0.249719 0.791203 0.609911 1 S S101 1 0.332481 0.916332 0.610430 1 S S102 1 0.083334 0.291876 0.611528 1 S S103 1 0.166682 0.416889 0.611337 1 S S104 1 0.250104 0.541755 0.611017 1 S S105 1 0.333342 0.666604 0.610882 1 S S106 1 0.416502 0.791579 0.611352 1 S S107 1 0.499843 0.916648 0.611575 1 S S108 1 0.083334 0.041818 0.610763 1 S S109 1 0.166709 0.166844 0.611399 1 S S110 1 0.250125 0.291797 0.611423 1 S S111 1 0.333481 0.416570 0.611274 1 S S112 1 0.416772 0.541460 0.611423 1 S S113 1 0.500005 0.666487 0.611753 1 S S114 1 0.583333 0.791625 0.611839 1 S S115 1 0.666823 0.916648 0.611576 1 S S116 1 0.249913 0.041767 0.610994 1 S S117 1 0.333445 0.166751 0.611223 1 S S118 1 0.416836 0.291592 0.611056 1 S S119 1 0.500098 0.416407 0.611155 1 S S120 1 0.583334 0.541382 0.611564 1 S S121 1 0.666662 0.666487 0.611754 1 S S122 1 0.750167 0.791578 0.611351 1 S S123 1 0.834184 0.916333 0.610433 1 S S124 1 0.416548 0.041638 0.611255 1 S S125 1 0.500002 0.166676 0.611045 1 S S126 1 0.583334 0.291534 0.610856 1 S S127 1 0.666569 0.416407 0.611156 1 S S128 1 0.749896 0.541461 0.611423 1 S S129 1 0.833327 0.666605 0.610880 1 S S130 1 0.916950 0.791203 0.609907 1 S S131 1 0.000589 0.916849 0.609976 1 S S132 1 0.583333 0.041698 0.611365 1 S S133 1 0.666664 0.166677 0.611046 1 S S134 1 0.749831 0.291592 0.611056 1 S S135 1 0.833186 0.416570 0.611275 1 S S136 1 0.916566 0.541757 0.611015 1 S S137 1 -0.000381 0.667115 0.609894 1 S S138 1 0.750119 0.041639 0.611256 1 S S139 1 0.833222 0.166752 0.611223 1 S S140 1 0.916542 0.291797 0.611423 1 S S141 1 -0.000015 0.416889 0.611337 1 S S142 1 0.916754 0.041767 0.610994 1 S S143 1 -0.000042 0.166844 0.611399 1 Br Br144 1 0.083319 0.791602 0.364131 1