# generated using pymatgen data_GeW48S95 _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 GeW48S95 _chemical_formula_sum 'Ge1 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 Ge Ge1 1 0.083333 0.791679 0.393617 1 W W2 1 -0.006166 0.746819 0.497172 1 W W3 1 0.083333 0.881310 0.497073 1 W W4 1 -0.000367 0.499235 0.499967 1 W W5 1 0.083333 0.624075 0.498255 1 W W6 1 0.172833 0.746819 0.497172 1 W W7 1 0.250761 0.875483 0.498252 1 W W8 1 -0.000111 0.250225 0.500647 1 W W9 1 0.083333 0.374806 0.500437 1 W W10 1 0.167034 0.499235 0.499967 1 W W11 1 0.250684 0.623490 0.499927 1 W W12 1 0.334978 0.750142 0.500042 1 W W13 1 0.417388 0.875183 0.500140 1 W W14 1 -0.001047 0.001358 0.499872 1 W W15 1 0.083333 0.125722 0.500468 1 W W16 1 0.166778 0.250225 0.500647 1 W W17 1 0.250192 0.374766 0.500442 1 W W18 1 0.333816 0.499358 0.500378 1 W W19 1 0.417187 0.624560 0.500609 1 W W20 1 0.500435 0.749915 0.500779 1 W W21 1 0.583333 0.875205 0.500672 1 W W22 1 0.167714 0.001358 0.499872 1 W W23 1 0.250350 0.125701 0.500424 1 W W24 1 0.333564 0.250190 0.500428 1 W W25 1 0.416907 0.374747 0.500321 1 W W26 1 0.500153 0.499653 0.500622 1 W W27 1 0.583333 0.624723 0.500977 1 W W28 1 0.666232 0.749915 0.500779 1 W W29 1 0.749279 0.875183 0.500140 1 W W30 1 0.333830 0.000727 0.499955 1 W W31 1 0.416913 0.125304 0.500293 1 W W32 1 0.500098 0.249991 0.500110 1 W W33 1 0.583333 0.374804 0.500216 1 W W34 1 0.666514 0.499653 0.500622 1 W W35 1 0.749480 0.624560 0.500608 1 W W36 1 0.831689 0.750142 0.500042 1 W W37 1 0.915906 0.875483 0.498252 1 W W38 1 0.500168 0.000287 0.500400 1 W W39 1 0.583333 0.125171 0.500244 1 W W40 1 0.666568 0.249991 0.500111 1 W W41 1 0.749760 0.374747 0.500321 1 W W42 1 0.832851 0.499358 0.500378 1 W W43 1 0.915983 0.623490 0.499927 1 W W44 1 0.666499 0.000288 0.500400 1 W W45 1 0.749754 0.125304 0.500293 1 W W46 1 0.833103 0.250190 0.500428 1 W W47 1 0.916475 0.374766 0.500442 1 W W48 1 0.832837 0.000727 0.499955 1 W W49 1 0.916317 0.125701 0.500424 1 S S50 1 0.168713 0.919373 0.387165 1 S S51 1 0.083333 0.540220 0.388923 1 S S52 1 0.168232 0.663738 0.387211 1 S S53 1 0.253561 0.791898 0.387279 1 S S54 1 0.334624 0.917418 0.388968 1 S S55 1 0.083333 0.291635 0.389796 1 S S56 1 0.166811 0.416021 0.389392 1 S S57 1 0.250720 0.540378 0.389134 1 S S58 1 0.334351 0.666072 0.389670 1 S S59 1 0.418057 0.791760 0.389360 1 S S60 1 0.500476 0.916988 0.389534 1 S S61 1 0.083333 0.042844 0.389546 1 S S62 1 0.166794 0.167214 0.389720 1 S S63 1 0.250113 0.291641 0.389674 1 S S64 1 0.333616 0.416207 0.389530 1 S S65 1 0.417112 0.541266 0.389731 1 S S66 1 0.500401 0.666437 0.390048 1 S S67 1 0.583333 0.791737 0.389975 1 S S68 1 0.666191 0.916988 0.389534 1 S S69 1 0.250831 0.042915 0.389139 1 S S70 1 0.333644 0.167106 0.389549 1 S S71 1 0.416789 0.291630 0.389369 1 S S72 1 0.500103 0.416522 0.389527 1 S S73 1 0.583333 0.541481 0.390003 1 S S74 1 0.666265 0.666437 0.390047 1 S S75 1 0.748610 0.791760 0.389360 1 S S76 1 0.832043 0.917418 0.388968 1 S S77 1 0.417189 0.042135 0.389328 1 S S78 1 0.500119 0.166758 0.389314 1 S S79 1 0.583333 0.291616 0.389250 1 S S80 1 0.666563 0.416522 0.389527 1 S S81 1 0.749555 0.541266 0.389731 1 S S82 1 0.832316 0.666073 0.389670 1 S S83 1 0.913105 0.791898 0.387279 1 S S84 1 -0.002046 0.919373 0.387165 1 S S85 1 0.583333 0.041874 0.389525 1 S S86 1 0.666548 0.166758 0.389314 1 S S87 1 0.749878 0.291630 0.389369 1 S S88 1 0.833050 0.416207 0.389530 1 S S89 1 0.915947 0.540378 0.389134 1 S S90 1 -0.001565 0.663738 0.387211 1 S S91 1 0.749478 0.042135 0.389329 1 S S92 1 0.833023 0.167106 0.389549 1 S S93 1 0.916554 0.291641 0.389674 1 S S94 1 -0.000144 0.416021 0.389392 1 S S95 1 0.915835 0.042915 0.389139 1 S S96 1 -0.000127 0.167213 0.389720 1 S S97 1 0.083333 0.791688 0.598451 1 S S98 1 0.167957 0.917719 0.609886 1 S S99 1 0.083333 0.541364 0.609869 1 S S100 1 0.166916 0.665091 0.609938 1 S S101 1 0.251474 0.792234 0.609936 1 S S102 1 0.333394 0.916899 0.609906 1 S S103 1 0.083334 0.291766 0.611427 1 S S104 1 0.166780 0.416361 0.611195 1 S S105 1 0.250362 0.540738 0.611027 1 S S106 1 0.333578 0.666385 0.610655 1 S S107 1 0.417346 0.791896 0.611278 1 S S108 1 0.500114 0.916997 0.611355 1 S S109 1 0.083333 0.042138 0.610566 1 S S110 1 0.166805 0.167039 0.611402 1 S S111 1 0.250228 0.291706 0.611394 1 S S112 1 0.333649 0.416214 0.611260 1 S S113 1 0.416898 0.541233 0.611422 1 S S114 1 0.500112 0.666468 0.611674 1 S S115 1 0.583333 0.791826 0.611656 1 S S116 1 0.666553 0.916997 0.611355 1 S S117 1 0.250629 0.042425 0.611043 1 S S118 1 0.333724 0.167040 0.611274 1 S S119 1 0.416980 0.291583 0.611146 1 S S120 1 0.500146 0.416300 0.611223 1 S S121 1 0.583333 0.541263 0.611592 1 S S122 1 0.666555 0.666468 0.611673 1 S S123 1 0.749321 0.791896 0.611278 1 S S124 1 0.833272 0.916899 0.609906 1 S S125 1 0.416896 0.042021 0.611142 1 S S126 1 0.500150 0.166837 0.611073 1 S S127 1 0.583333 0.291533 0.610941 1 S S128 1 0.666521 0.416300 0.611223 1 S S129 1 0.749769 0.541233 0.611422 1 S S130 1 0.833088 0.666385 0.610654 1 S S131 1 0.915192 0.792234 0.609936 1 S S132 1 -0.001290 0.917718 0.609886 1 S S133 1 0.583333 0.041963 0.611220 1 S S134 1 0.666517 0.166836 0.611074 1 S S135 1 0.749686 0.291583 0.611146 1 S S136 1 0.833017 0.416214 0.611260 1 S S137 1 0.916305 0.540738 0.611027 1 S S138 1 -0.000249 0.665091 0.609938 1 S S139 1 0.749770 0.042021 0.611143 1 S S140 1 0.832943 0.167041 0.611274 1 S S141 1 0.916439 0.291706 0.611395 1 S S142 1 -0.000113 0.416361 0.611195 1 S S143 1 0.916037 0.042425 0.611043 1 S S144 1 -0.000138 0.167040 0.611402 1