# generated using pymatgen data_W48SeS95 _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 W48SeS95 _chemical_formula_sum 'W48 Se1 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 W W1 1 -0.000901 0.749572 0.498254 1 W W2 1 0.083333 0.875950 0.498225 1 W W3 1 -0.000054 0.499936 0.500309 1 W W4 1 0.083333 0.624833 0.499574 1 W W5 1 0.167567 0.749572 0.498254 1 W W6 1 0.250188 0.875124 0.499545 1 W W7 1 -0.000017 0.250090 0.500264 1 W W8 1 0.083333 0.375015 0.500296 1 W W9 1 0.166721 0.499936 0.500309 1 W W10 1 0.250230 0.624824 0.500124 1 W W11 1 0.333626 0.749934 0.500130 1 W W12 1 0.416764 0.875029 0.500347 1 W W13 1 -0.000071 0.000318 0.500119 1 W W14 1 0.083333 0.125213 0.500417 1 W W15 1 0.166683 0.250090 0.500264 1 W W16 1 0.250034 0.375007 0.500261 1 W W17 1 0.333413 0.499894 0.500411 1 W W18 1 0.416811 0.624910 0.500473 1 W W19 1 0.500086 0.749989 0.500611 1 W W20 1 0.583333 0.875029 0.500541 1 W W21 1 0.166738 0.000318 0.500119 1 W W22 1 0.250073 0.125170 0.500408 1 W W23 1 0.333359 0.250063 0.500118 1 W W24 1 0.416715 0.374958 0.500088 1 W W25 1 0.500028 0.499937 0.500252 1 W W26 1 0.583333 0.624927 0.500520 1 W W27 1 0.666580 0.749989 0.500611 1 W W28 1 0.749902 0.875029 0.500347 1 W W29 1 0.333387 0.000132 0.500298 1 W W30 1 0.416689 0.125073 0.500191 1 W W31 1 0.500012 0.250017 0.499915 1 W W32 1 0.583333 0.374947 0.499958 1 W W33 1 0.666639 0.499937 0.500252 1 W W34 1 0.749856 0.624910 0.500473 1 W W35 1 0.833041 0.749934 0.500130 1 W W36 1 0.916478 0.875124 0.499545 1 W W37 1 0.500029 0.000066 0.500292 1 W W38 1 0.583333 0.125058 0.500001 1 W W39 1 0.666655 0.250017 0.499915 1 W W40 1 0.749951 0.374958 0.500088 1 W W41 1 0.833253 0.499894 0.500411 1 W W42 1 0.916437 0.624824 0.500124 1 W W43 1 0.666638 0.000066 0.500292 1 W W44 1 0.749978 0.125073 0.500191 1 W W45 1 0.833307 0.250063 0.500118 1 W W46 1 0.916632 0.375007 0.500261 1 W W47 1 0.833280 0.000132 0.500298 1 W W48 1 0.916594 0.125170 0.500408 1 Se Se49 1 0.083333 0.791653 0.374866 1 S S50 1 0.167297 0.917519 0.388713 1 S S51 1 0.083333 0.541318 0.389398 1 S S52 1 0.167181 0.665768 0.388729 1 S S53 1 0.251149 0.791709 0.388696 1 S S54 1 0.333699 0.916843 0.389376 1 S S55 1 0.083333 0.291698 0.389530 1 S S56 1 0.166680 0.416605 0.389588 1 S S57 1 0.250181 0.541394 0.389598 1 S S58 1 0.333671 0.666474 0.389534 1 S S59 1 0.417039 0.791628 0.389648 1 S S60 1 0.500101 0.916650 0.389702 1 S S61 1 0.083333 0.042014 0.389544 1 S S62 1 0.166686 0.166740 0.389661 1 S S63 1 0.249989 0.291691 0.389457 1 S S64 1 0.333349 0.416637 0.389539 1 S S65 1 0.416715 0.541602 0.389679 1 S S66 1 0.500092 0.666626 0.389826 1 S S67 1 0.583333 0.791627 0.389883 1 S S68 1 0.666566 0.916650 0.389702 1 S S69 1 0.250163 0.041943 0.389600 1 S S70 1 0.333321 0.166693 0.389515 1 S S71 1 0.416634 0.291655 0.389265 1 S S72 1 0.499990 0.416653 0.389339 1 S S73 1 0.583333 0.541650 0.389607 1 S S74 1 0.666575 0.666626 0.389826 1 S S75 1 0.749628 0.791628 0.389648 1 S S76 1 0.832968 0.916843 0.389376 1 S S77 1 0.416721 0.041697 0.389570 1 S S78 1 0.499956 0.166622 0.389279 1 S S79 1 0.583333 0.291626 0.389137 1 S S80 1 0.666677 0.416653 0.389339 1 S S81 1 0.749952 0.541602 0.389679 1 S S82 1 0.832996 0.666474 0.389534 1 S S83 1 0.915518 0.791709 0.388696 1 S S84 1 -0.000631 0.917519 0.388713 1 S S85 1 0.583333 0.041611 0.389463 1 S S86 1 0.666711 0.166622 0.389279 1 S S87 1 0.750033 0.291655 0.389265 1 S S88 1 0.833318 0.416637 0.389539 1 S S89 1 0.916485 0.541394 0.389598 1 S S90 1 -0.000514 0.665768 0.388729 1 S S91 1 0.749946 0.041697 0.389570 1 S S92 1 0.833346 0.166693 0.389515 1 S S93 1 0.916678 0.291691 0.389457 1 S S94 1 -0.000013 0.416605 0.389588 1 S S95 1 0.916503 0.041943 0.389600 1 S S96 1 -0.000020 0.166740 0.389661 1 S S97 1 0.083333 0.791670 0.606605 1 S S98 1 0.166555 0.916572 0.610056 1 S S99 1 0.083333 0.541801 0.610795 1 S S100 1 0.166628 0.666788 0.610089 1 S S101 1 0.249825 0.791632 0.610067 1 S S102 1 0.333168 0.916603 0.610775 1 S S103 1 0.083333 0.291690 0.610999 1 S S104 1 0.166691 0.416616 0.611025 1 S S105 1 0.250031 0.541589 0.611051 1 S S106 1 0.333358 0.666620 0.610985 1 S S107 1 0.416648 0.791674 0.611129 1 S S108 1 0.499961 0.916742 0.611126 1 S S109 1 0.083333 0.041741 0.610973 1 S S110 1 0.166702 0.166800 0.611119 1 S S111 1 0.250074 0.291657 0.610935 1 S S112 1 0.333438 0.416505 0.611006 1 S S113 1 0.416762 0.541512 0.611129 1 S S114 1 0.500031 0.666572 0.611298 1 S S115 1 0.583333 0.791678 0.611385 1 S S116 1 0.666706 0.916742 0.611126 1 S S117 1 0.250038 0.041742 0.611042 1 S S118 1 0.333452 0.166789 0.610996 1 S S119 1 0.416761 0.291612 0.610754 1 S S120 1 0.500065 0.416504 0.610803 1 S S121 1 0.583333 0.541488 0.611066 1 S S122 1 0.666635 0.666572 0.611298 1 S S123 1 0.750019 0.791674 0.611129 1 S S124 1 0.833499 0.916603 0.610775 1 S S125 1 0.416698 0.041747 0.610990 1 S S126 1 0.500072 0.166733 0.610741 1 S S127 1 0.583333 0.291602 0.610634 1 S S128 1 0.666601 0.416504 0.610803 1 S S129 1 0.749904 0.541512 0.611129 1 S S130 1 0.833309 0.666620 0.610985 1 S S131 1 0.916842 0.791632 0.610067 1 S S132 1 0.000112 0.916572 0.610056 1 S S133 1 0.583333 0.041789 0.610901 1 S S134 1 0.666595 0.166733 0.610741 1 S S135 1 0.749905 0.291612 0.610755 1 S S136 1 0.833229 0.416505 0.611006 1 S S137 1 0.916635 0.541589 0.611051 1 S S138 1 0.000039 0.666788 0.610089 1 S S139 1 0.749968 0.041747 0.610990 1 S S140 1 0.833215 0.166789 0.610996 1 S S141 1 0.916593 0.291657 0.610935 1 S S142 1 -0.000024 0.416616 0.611025 1 S S143 1 0.916628 0.041742 0.611042 1 S S144 1 -0.000035 0.166800 0.611119 1