# generated using pymatgen data_TeW48S95 _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 TeW48S95 _chemical_formula_sum 'Te1 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 Te Te1 1 0.083333 0.791669 0.354481 1 W W2 1 -0.001799 0.749094 0.494492 1 W W3 1 0.083333 0.876841 0.494463 1 W W4 1 -0.000079 0.499718 0.500095 1 W W5 1 0.083333 0.624530 0.497469 1 W W6 1 0.168465 0.749094 0.494492 1 W W7 1 0.250427 0.875254 0.497497 1 W W8 1 -0.000046 0.250085 0.501060 1 W W9 1 0.083333 0.374916 0.500808 1 W W10 1 0.166745 0.499718 0.500095 1 W W11 1 0.250496 0.624460 0.499398 1 W W12 1 0.334068 0.749877 0.499461 1 W W13 1 0.416911 0.875103 0.500325 1 W W14 1 -0.000272 0.000676 0.499235 1 W W15 1 0.083333 0.125291 0.500456 1 W W16 1 0.166713 0.250085 0.501060 1 W W17 1 0.250078 0.374909 0.501155 1 W W18 1 0.333525 0.499743 0.501017 1 W W19 1 0.416882 0.624821 0.500930 1 W W20 1 0.500202 0.749964 0.501191 1 W W21 1 0.583333 0.875066 0.501217 1 W W22 1 0.166939 0.000675 0.499235 1 W W23 1 0.250153 0.125274 0.500790 1 W W24 1 0.333431 0.250059 0.501453 1 W W25 1 0.416750 0.374906 0.501612 1 W W26 1 0.500064 0.499855 0.501630 1 W W27 1 0.583333 0.624892 0.501573 1 W W28 1 0.666464 0.749964 0.501191 1 W W29 1 0.749755 0.875103 0.500325 1 W W30 1 0.333551 0.000227 0.500152 1 W W31 1 0.416757 0.125126 0.501212 1 W W32 1 0.500036 0.250023 0.501617 1 W W33 1 0.583333 0.374920 0.501745 1 W W34 1 0.666603 0.499855 0.501630 1 W W35 1 0.749785 0.624821 0.500930 1 W W36 1 0.832599 0.749877 0.499461 1 W W37 1 0.916240 0.875253 0.497497 1 W W38 1 0.500065 0.000111 0.501044 1 W W39 1 0.583333 0.125089 0.501421 1 W W40 1 0.666630 0.250023 0.501617 1 W W41 1 0.749916 0.374906 0.501612 1 W W42 1 0.833141 0.499743 0.501017 1 W W43 1 0.916171 0.624460 0.499398 1 W W44 1 0.666602 0.000111 0.501044 1 W W45 1 0.749909 0.125126 0.501212 1 W W46 1 0.833235 0.250059 0.501453 1 W W47 1 0.916588 0.374909 0.501155 1 W W48 1 0.833116 0.000226 0.500151 1 W W49 1 0.916514 0.125274 0.500790 1 S S50 1 0.168276 0.918794 0.386505 1 S S51 1 0.083333 0.540444 0.388472 1 S S52 1 0.168011 0.664375 0.386563 1 S S53 1 0.252946 0.791802 0.386562 1 S S54 1 0.334555 0.917273 0.388589 1 S S55 1 0.083334 0.291604 0.390215 1 S S56 1 0.166856 0.416182 0.389939 1 S S57 1 0.250579 0.540778 0.389449 1 S S58 1 0.334315 0.666158 0.389181 1 S S59 1 0.417769 0.791710 0.389614 1 S S60 1 0.500407 0.916863 0.390149 1 S S61 1 0.083333 0.042613 0.388887 1 S S62 1 0.166839 0.167023 0.390034 1 S S63 1 0.250222 0.291633 0.390496 1 S S64 1 0.333620 0.416354 0.390526 1 S S65 1 0.417043 0.541346 0.390478 1 S S66 1 0.500343 0.666517 0.390557 1 S S67 1 0.583333 0.791684 0.390528 1 S S68 1 0.666259 0.916864 0.390149 1 S S69 1 0.250656 0.042501 0.389331 1 S S70 1 0.333620 0.166983 0.390403 1 S S71 1 0.416813 0.291680 0.390796 1 S S72 1 0.500099 0.416534 0.390909 1 S S73 1 0.583333 0.541510 0.390911 1 S S74 1 0.666324 0.666517 0.390557 1 S S75 1 0.748898 0.791710 0.389614 1 S S76 1 0.832112 0.917273 0.388589 1 S S77 1 0.417093 0.042050 0.390058 1 S S78 1 0.500118 0.166854 0.390647 1 S S79 1 0.583333 0.291683 0.390878 1 S S80 1 0.666567 0.416534 0.390909 1 S S81 1 0.749624 0.541346 0.390478 1 S S82 1 0.832351 0.666158 0.389181 1 S S83 1 0.913720 0.791802 0.386562 1 S S84 1 -0.001610 0.918794 0.386505 1 S S85 1 0.583334 0.041907 0.390440 1 S S86 1 0.666549 0.166854 0.390647 1 S S87 1 0.749853 0.291680 0.390796 1 S S88 1 0.833046 0.416354 0.390526 1 S S89 1 0.916088 0.540778 0.389449 1 S S90 1 -0.001344 0.664375 0.386563 1 S S91 1 0.749574 0.042049 0.390059 1 S S92 1 0.833046 0.166983 0.390403 1 S S93 1 0.916445 0.291633 0.390496 1 S S94 1 -0.000189 0.416182 0.389939 1 S S95 1 0.916010 0.042501 0.389330 1 S S96 1 -0.000172 0.167024 0.390034 1 S S97 1 0.083333 0.791692 0.600774 1 S S98 1 0.166316 0.916277 0.607783 1 S S99 1 0.083333 0.542180 0.609953 1 S S100 1 0.166337 0.667122 0.607832 1 S S101 1 0.249312 0.791678 0.607851 1 S S102 1 0.332705 0.916460 0.610067 1 S S103 1 0.083334 0.291740 0.611736 1 S S104 1 0.166573 0.416797 0.611473 1 S S105 1 0.249832 0.541686 0.610995 1 S S106 1 0.333084 0.666737 0.610727 1 S S107 1 0.416445 0.791756 0.611190 1 S S108 1 0.499798 0.916707 0.611702 1 S S109 1 0.083333 0.041566 0.610417 1 S S110 1 0.166615 0.166644 0.611561 1 S S111 1 0.249935 0.291690 0.612033 1 S S112 1 0.333249 0.416630 0.612074 1 S S113 1 0.416557 0.541649 0.612008 1 S S114 1 0.499856 0.666638 0.612065 1 S S115 1 0.583333 0.791734 0.612104 1 S S116 1 0.666868 0.916707 0.611702 1 S S117 1 0.249976 0.041602 0.610901 1 S S118 1 0.333315 0.166627 0.611982 1 S S119 1 0.416663 0.291625 0.612409 1 S S120 1 0.499983 0.416577 0.612489 1 S S121 1 0.583333 0.541604 0.612408 1 S S122 1 0.666810 0.666638 0.612065 1 S S123 1 0.750221 0.791756 0.611190 1 S S124 1 0.833962 0.916460 0.610067 1 S S125 1 0.416506 0.041590 0.611601 1 S S126 1 0.499964 0.166629 0.612218 1 S S127 1 0.583333 0.291596 0.612472 1 S S128 1 0.666684 0.416577 0.612489 1 S S129 1 0.750110 0.541649 0.612008 1 S S130 1 0.833583 0.666737 0.610727 1 S S131 1 0.917355 0.791678 0.607851 1 S S132 1 0.000351 0.916278 0.607783 1 S S133 1 0.583333 0.041627 0.611946 1 S S134 1 0.666702 0.166629 0.612218 1 S S135 1 0.750003 0.291625 0.612409 1 S S136 1 0.833418 0.416630 0.612074 1 S S137 1 0.916835 0.541686 0.610995 1 S S138 1 0.000330 0.667122 0.607832 1 S S139 1 0.750162 0.041589 0.611602 1 S S140 1 0.833352 0.166627 0.611981 1 S S141 1 0.916732 0.291690 0.612033 1 S S142 1 0.000094 0.416797 0.611473 1 S S143 1 0.916690 0.041602 0.610901 1 S S144 1 0.000052 0.166645 0.611561 1