# generated using pymatgen data_HgW48S95 _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 HgW48S95 _chemical_formula_sum 'Hg1 W48 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 Hg Hg1 1 0.083333 0.791688 0.340969 1 W W2 1 -0.000749 0.749686 0.502160 1 W W3 1 0.083333 0.875787 0.502114 1 W W4 1 -0.000148 0.500727 0.500478 1 W W5 1 0.083333 0.627202 0.501186 1 W W6 1 0.167415 0.749686 0.502160 1 W W7 1 0.247986 0.873961 0.501204 1 W W8 1 0.000046 0.250452 0.500070 1 W W9 1 0.083333 0.375718 0.500321 1 W W10 1 0.166815 0.500727 0.500478 1 W W11 1 0.250331 0.625171 0.500050 1 W W12 1 0.333476 0.749698 0.500077 1 W W13 1 0.416395 0.874472 0.500455 1 W W14 1 0.000240 0.000279 0.500044 1 W W15 1 0.083333 0.125483 0.500140 1 W W16 1 0.166620 0.250452 0.500071 1 W W17 1 0.249920 0.375462 0.500154 1 W W18 1 0.333387 0.500282 0.500196 1 W W19 1 0.416947 0.624837 0.500160 1 W W20 1 0.499912 0.749683 0.500225 1 W W21 1 0.583333 0.874566 0.500315 1 W W22 1 0.166426 0.000279 0.500044 1 W W23 1 0.249714 0.125064 0.500189 1 W W24 1 0.333138 0.250117 0.499988 1 W W25 1 0.416629 0.375058 0.500016 1 W W26 1 0.500034 0.499942 0.500068 1 W W27 1 0.583333 0.624847 0.500117 1 W W28 1 0.666754 0.749683 0.500224 1 W W29 1 0.750272 0.874472 0.500455 1 W W30 1 0.332781 -0.000238 0.500469 1 W W31 1 0.416406 0.124671 0.500130 1 W W32 1 0.499888 0.249758 0.499939 1 W W33 1 0.583333 0.374885 0.499979 1 W W34 1 0.666633 0.499942 0.500068 1 W W35 1 0.749720 0.624837 0.500160 1 W W36 1 0.833190 0.749698 0.500077 1 W W37 1 0.918680 0.873961 0.501204 1 W W38 1 0.499760 -0.000526 0.500311 1 W W39 1 0.583333 0.124543 0.499989 1 W W40 1 0.666779 0.249758 0.499939 1 W W41 1 0.750037 0.375058 0.500016 1 W W42 1 0.833279 0.500282 0.500196 1 W W43 1 0.916336 0.625171 0.500050 1 W W44 1 0.666906 -0.000526 0.500311 1 W W45 1 0.750260 0.124671 0.500130 1 W W46 1 0.833528 0.250117 0.499988 1 W W47 1 0.916746 0.375462 0.500154 1 W W48 1 0.833886 -0.000238 0.500469 1 W W49 1 0.916953 0.125064 0.500189 1 S S50 1 0.166483 0.916421 0.389986 1 S S51 1 0.083333 0.543122 0.390464 1 S S52 1 0.166503 0.667070 0.389956 1 S S53 1 0.249646 0.791650 0.389987 1 S S54 1 0.332159 0.915926 0.390504 1 S S55 1 0.083333 0.292351 0.389489 1 S S56 1 0.166555 0.417444 0.389621 1 S S57 1 0.250036 0.541813 0.389411 1 S S58 1 0.333904 0.666421 0.389326 1 S S59 1 0.416785 0.791512 0.389383 1 S S60 1 0.499721 0.916184 0.389636 1 S S61 1 0.083333 0.042343 0.389375 1 S S62 1 0.166619 0.167045 0.389379 1 S S63 1 0.249888 0.292092 0.389356 1 S S64 1 0.333294 0.416943 0.389453 1 S S65 1 0.416761 0.541632 0.389306 1 S S66 1 0.500106 0.666503 0.389266 1 S S67 1 0.583333 0.791339 0.389531 1 S S68 1 0.666945 0.916184 0.389636 1 S S69 1 0.249989 0.041718 0.389470 1 S S70 1 0.333127 0.166586 0.389502 1 S S71 1 0.416554 0.291639 0.389361 1 S S72 1 0.499987 0.416620 0.389324 1 S S73 1 0.583333 0.541590 0.389278 1 S S74 1 0.666560 0.666503 0.389266 1 S S75 1 0.749882 0.791512 0.389383 1 S S76 1 0.834508 0.915926 0.390504 1 S S77 1 0.416309 0.041103 0.389670 1 S S78 1 0.499830 0.166222 0.389440 1 S S79 1 0.583333 0.291434 0.389402 1 S S80 1 0.666680 0.416620 0.389324 1 S S81 1 0.749906 0.541632 0.389306 1 S S82 1 0.832763 0.666421 0.389326 1 S S83 1 0.917021 0.791650 0.389987 1 S S84 1 0.000183 0.916421 0.389986 1 S S85 1 0.583333 0.040991 0.389621 1 S S86 1 0.666836 0.166222 0.389440 1 S S87 1 0.750113 0.291639 0.389361 1 S S88 1 0.833372 0.416943 0.389453 1 S S89 1 0.916631 0.541813 0.389411 1 S S90 1 0.000163 0.667070 0.389956 1 S S91 1 0.750358 0.041103 0.389670 1 S S92 1 0.833539 0.166586 0.389502 1 S S93 1 0.916778 0.292092 0.389356 1 S S94 1 0.000111 0.417444 0.389621 1 S S95 1 0.916678 0.041718 0.389470 1 S S96 1 0.000048 0.167045 0.389379 1 S S97 1 0.083333 0.791728 0.609428 1 S S98 1 0.165384 0.917164 0.612653 1 S S99 1 0.083333 0.542751 0.610867 1 S S100 1 0.167772 0.667508 0.612691 1 S S101 1 0.249824 0.790475 0.612679 1 S S102 1 0.332550 0.916117 0.610818 1 S S103 1 0.083333 0.292198 0.610787 1 S S104 1 0.166708 0.417264 0.611050 1 S S105 1 0.250228 0.542049 0.611231 1 S S106 1 0.333580 0.666569 0.611028 1 S S107 1 0.416621 0.791271 0.611226 1 S S108 1 0.499857 0.916189 0.611105 1 S S109 1 0.083333 0.042026 0.610963 1 S S110 1 0.166595 0.167093 0.610906 1 S S111 1 0.249948 0.292021 0.610735 1 S S112 1 0.333389 0.416865 0.610802 1 S S113 1 0.416844 0.541628 0.611004 1 S S114 1 0.500117 0.666445 0.611082 1 S S115 1 0.583333 0.791272 0.611022 1 S S116 1 0.666810 0.916190 0.611105 1 S S117 1 0.249664 0.041746 0.611151 1 S S118 1 0.333168 0.166701 0.610699 1 S S119 1 0.416596 0.291609 0.610540 1 S S120 1 0.500016 0.416571 0.610672 1 S S121 1 0.583333 0.541538 0.610854 1 S S122 1 0.666549 0.666445 0.611082 1 S S123 1 0.750045 0.791271 0.611226 1 S S124 1 0.834116 0.916117 0.610818 1 S S125 1 0.416396 0.041302 0.610968 1 S S126 1 0.499928 0.166321 0.610535 1 S S127 1 0.583333 0.291418 0.610444 1 S S128 1 0.666650 0.416571 0.610672 1 S S129 1 0.749823 0.541628 0.611004 1 S S130 1 0.833087 0.666569 0.611028 1 S S131 1 0.916843 0.790475 0.612679 1 S S132 1 0.001283 0.917164 0.612653 1 S S133 1 0.583333 0.041201 0.610760 1 S S134 1 0.666739 0.166321 0.610535 1 S S135 1 0.750070 0.291609 0.610540 1 S S136 1 0.833278 0.416865 0.610802 1 S S137 1 0.916438 0.542049 0.611231 1 S S138 1 -0.001105 0.667508 0.612692 1 S S139 1 0.750271 0.041302 0.610968 1 S S140 1 0.833499 0.166701 0.610699 1 S S141 1 0.916719 0.292021 0.610735 1 S S142 1 -0.000042 0.417264 0.611050 1 S S143 1 0.917003 0.041746 0.611151 1 S S144 1 0.000071 0.167093 0.610906 1