# 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 0.791673 0.394451 1 W W2 1 -0.007688 0.746307 0.496719 1 W W3 1 0.083333 0.882778 0.496752 1 W W4 1 -0.000534 0.499695 0.499811 1 W W5 1 0.083333 0.624428 0.497924 1 W W6 1 0.174355 0.746307 0.496719 1 W W7 1 0.250563 0.875299 0.498059 1 W W8 1 0.000116 0.250533 0.500821 1 W W9 1 0.083333 0.375104 0.500574 1 W W10 1 0.167201 0.499695 0.499811 1 W W11 1 0.250879 0.624011 0.499465 1 W W12 1 0.334777 0.749769 0.499695 1 W W13 1 0.417271 0.874809 0.500121 1 W W14 1 -0.000552 0.001356 0.499369 1 W W15 1 0.083333 0.126217 0.500388 1 W W16 1 0.166551 0.250533 0.500821 1 W W17 1 0.250183 0.375194 0.500645 1 W W18 1 0.333794 0.499178 0.500418 1 W W19 1 0.417556 0.624431 0.500685 1 W W20 1 0.500629 0.749882 0.500782 1 W W21 1 0.583333 0.874839 0.500746 1 W W22 1 0.167219 0.001356 0.499369 1 W W23 1 0.250541 0.125884 0.500329 1 W W24 1 0.333414 0.250184 0.500660 1 W W25 1 0.416801 0.374758 0.500693 1 W W26 1 0.500256 0.499725 0.500945 1 W W27 1 0.583333 0.624341 0.501112 1 W W28 1 0.666038 0.749882 0.500782 1 W W29 1 0.749396 0.874809 0.500121 1 W W30 1 0.333490 0.000677 0.499826 1 W W31 1 0.416575 0.125017 0.500447 1 W W32 1 0.500223 0.249875 0.500573 1 W W33 1 0.583333 0.374524 0.500747 1 W W34 1 0.666411 0.499725 0.500945 1 W W35 1 0.749110 0.624432 0.500685 1 W W36 1 0.831889 0.749769 0.499695 1 W W37 1 0.916104 0.875300 0.498059 1 W W38 1 0.500216 -0.000035 0.500535 1 W W39 1 0.583333 0.124883 0.500583 1 W W40 1 0.666443 0.249875 0.500573 1 W W41 1 0.749866 0.374758 0.500693 1 W W42 1 0.832873 0.499178 0.500418 1 W W43 1 0.915788 0.624011 0.499465 1 W W44 1 0.666451 -0.000035 0.500534 1 W W45 1 0.750091 0.125017 0.500447 1 W W46 1 0.833252 0.250184 0.500660 1 W W47 1 0.916484 0.375194 0.500645 1 W W48 1 0.833176 0.000678 0.499826 1 W W49 1 0.916126 0.125884 0.500329 1 S S50 1 0.168775 0.919516 0.386431 1 S S51 1 0.083333 0.540587 0.388663 1 S S52 1 0.168444 0.663782 0.386392 1 S S53 1 0.253911 0.791860 0.386440 1 S S54 1 0.334484 0.917205 0.388873 1 S S55 1 0.083334 0.292016 0.389857 1 S S56 1 0.166725 0.416358 0.389513 1 S S57 1 0.250984 0.540594 0.389050 1 S S58 1 0.335005 0.665844 0.389331 1 S S59 1 0.418150 0.791487 0.389347 1 S S60 1 0.500367 0.916695 0.389672 1 S S61 1 0.083333 0.043521 0.389123 1 S S62 1 0.166880 0.167568 0.389799 1 S S63 1 0.250046 0.291907 0.390089 1 S S64 1 0.333672 0.416170 0.389613 1 S S65 1 0.417219 0.541112 0.389909 1 S S66 1 0.500607 0.666357 0.390109 1 S S67 1 0.583333 0.791580 0.389762 1 S S68 1 0.666300 0.916695 0.389672 1 S S69 1 0.250669 0.043052 0.389052 1 S S70 1 0.333699 0.167204 0.389552 1 S S71 1 0.416840 0.291547 0.389957 1 S S72 1 0.500161 0.416400 0.390141 1 S S73 1 0.583333 0.541274 0.390029 1 S S74 1 0.666060 0.666357 0.390110 1 S S75 1 0.748517 0.791487 0.389347 1 S S76 1 0.832183 0.917205 0.388873 1 S S77 1 0.417152 0.041810 0.389480 1 S S78 1 0.500044 0.166558 0.389903 1 S S79 1 0.583333 0.291476 0.389718 1 S S80 1 0.666506 0.416400 0.390141 1 S S81 1 0.749448 0.541112 0.389909 1 S S82 1 0.831662 0.665844 0.389331 1 S S83 1 0.912756 0.791861 0.386441 1 S S84 1 -0.002108 0.919516 0.386431 1 S S85 1 0.583333 0.041622 0.389744 1 S S86 1 0.666623 0.166558 0.389902 1 S S87 1 0.749826 0.291547 0.389957 1 S S88 1 0.832995 0.416170 0.389613 1 S S89 1 0.915682 0.540594 0.389050 1 S S90 1 -0.001778 0.663782 0.386392 1 S S91 1 0.749514 0.041810 0.389480 1 S S92 1 0.832968 0.167204 0.389552 1 S S93 1 0.916621 0.291907 0.390088 1 S S94 1 -0.000058 0.416358 0.389513 1 S S95 1 0.915998 0.043052 0.389052 1 S S96 1 -0.000213 0.167568 0.389799 1 S S97 1 0.083333 0.791752 0.594927 1 S S98 1 0.167855 0.917904 0.609991 1 S S99 1 0.083333 0.541765 0.609610 1 S S100 1 0.167096 0.665282 0.609976 1 S S101 1 0.251591 0.792097 0.610172 1 S S102 1 0.333231 0.916760 0.609763 1 S S103 1 0.083333 0.292131 0.611740 1 S S104 1 0.166702 0.416887 0.611215 1 S S105 1 0.250471 0.541146 0.610779 1 S S106 1 0.333946 0.666245 0.610606 1 S S107 1 0.417244 0.791575 0.611217 1 S S108 1 0.499974 0.916605 0.611375 1 S S109 1 0.083333 0.042599 0.610291 1 S S110 1 0.166876 0.167198 0.611329 1 S S111 1 0.250105 0.291951 0.611436 1 S S112 1 0.333583 0.416341 0.611598 1 S S113 1 0.416819 0.541187 0.611521 1 S S114 1 0.500266 0.666448 0.611763 1 S S115 1 0.583333 0.791657 0.611945 1 S S116 1 0.666692 0.916605 0.611375 1 S S117 1 0.250294 0.042439 0.610693 1 S S118 1 0.333604 0.166997 0.611439 1 S S119 1 0.416873 0.291491 0.611350 1 S S120 1 0.500106 0.416288 0.611463 1 S S121 1 0.583333 0.541203 0.612069 1 S S122 1 0.666401 0.666448 0.611763 1 S S123 1 0.749422 0.791575 0.611217 1 S S124 1 0.833436 0.916760 0.609763 1 S S125 1 0.416675 0.041635 0.611074 1 S S126 1 0.499962 0.166498 0.611156 1 S S127 1 0.583333 0.291355 0.611528 1 S S128 1 0.666561 0.416288 0.611463 1 S S129 1 0.749848 0.541187 0.611522 1 S S130 1 0.832721 0.666245 0.610606 1 S S131 1 0.915076 0.792097 0.610171 1 S S132 1 -0.001188 0.917905 0.609991 1 S S133 1 0.583333 0.041597 0.611389 1 S S134 1 0.666704 0.166498 0.611156 1 S S135 1 0.749793 0.291491 0.611350 1 S S136 1 0.833083 0.416341 0.611597 1 S S137 1 0.916195 0.541146 0.610779 1 S S138 1 -0.000430 0.665282 0.609976 1 S S139 1 0.749992 0.041635 0.611074 1 S S140 1 0.833063 0.166997 0.611439 1 S S141 1 0.916562 0.291951 0.611436 1 S S142 1 -0.000036 0.416887 0.611215 1 S S143 1 0.916372 0.042439 0.610694 1 S S144 1 -0.000210 0.167198 0.611329 1