# 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 0.083334 0.791647 0.353960 1 W W2 1 -0.001730 0.749140 0.494634 1 W W3 1 0.083333 0.876765 0.494513 1 W W4 1 -0.000118 0.499762 0.500138 1 W W5 1 0.083333 0.624537 0.497604 1 W W6 1 0.168397 0.749140 0.494634 1 W W7 1 0.250461 0.875253 0.497867 1 W W8 1 -0.000034 0.250114 0.501264 1 W W9 1 0.083333 0.374964 0.501072 1 W W10 1 0.166785 0.499762 0.500138 1 W W11 1 0.250532 0.624501 0.499457 1 W W12 1 0.334055 0.749837 0.499798 1 W W13 1 0.416913 0.875050 0.500591 1 W W14 1 -0.000220 0.000676 0.499235 1 W W15 1 0.083333 0.125373 0.500632 1 W W16 1 0.166700 0.250114 0.501264 1 W W17 1 0.250076 0.374958 0.501127 1 W W18 1 0.333529 0.499741 0.500898 1 W W19 1 0.416971 0.624804 0.501053 1 W W20 1 0.500208 0.749957 0.501474 1 W W21 1 0.583333 0.875040 0.501398 1 W W22 1 0.166887 0.000676 0.499235 1 W W23 1 0.250178 0.125281 0.500759 1 W W24 1 0.333419 0.250076 0.501168 1 W W25 1 0.416772 0.374912 0.501243 1 W W26 1 0.500067 0.499883 0.501385 1 W W27 1 0.583333 0.624870 0.501609 1 W W28 1 0.666459 0.749957 0.501474 1 W W29 1 0.749754 0.875050 0.500591 1 W W30 1 0.333531 0.000226 0.500185 1 W W31 1 0.416748 0.125074 0.500952 1 W W32 1 0.500046 0.250000 0.501211 1 W W33 1 0.583333 0.374924 0.501356 1 W W34 1 0.666600 0.499883 0.501385 1 W W35 1 0.749696 0.624804 0.501052 1 W W36 1 0.832612 0.749837 0.499797 1 W W37 1 0.916206 0.875253 0.497866 1 W W38 1 0.500083 0.000064 0.500977 1 W W39 1 0.583333 0.125043 0.501040 1 W W40 1 0.666620 0.250000 0.501211 1 W W41 1 0.749895 0.374912 0.501243 1 W W42 1 0.833137 0.499741 0.500898 1 W W43 1 0.916135 0.624501 0.499457 1 W W44 1 0.666584 0.000064 0.500976 1 W W45 1 0.749919 0.125074 0.500952 1 W W46 1 0.833247 0.250076 0.501167 1 W W47 1 0.916591 0.374958 0.501127 1 W W48 1 0.833136 0.000226 0.500185 1 W W49 1 0.916489 0.125281 0.500759 1 S S50 1 0.168336 0.918732 0.386669 1 S S51 1 0.083333 0.540530 0.388546 1 S S52 1 0.168027 0.664439 0.386700 1 S S53 1 0.252985 0.791804 0.386922 1 S S54 1 0.334499 0.917150 0.388844 1 S S55 1 0.083333 0.291664 0.390514 1 S S56 1 0.166743 0.416205 0.390046 1 S S57 1 0.250566 0.540844 0.389414 1 S S58 1 0.334372 0.666230 0.389380 1 S S59 1 0.417740 0.791659 0.389921 1 S S60 1 0.500381 0.916735 0.390262 1 S S61 1 0.083333 0.042697 0.388952 1 S S62 1 0.166770 0.167096 0.390178 1 S S63 1 0.250062 0.291666 0.390475 1 S S64 1 0.333530 0.416395 0.390327 1 S S65 1 0.417027 0.541437 0.390360 1 S S66 1 0.500348 0.666590 0.390663 1 S S67 1 0.583333 0.791646 0.390737 1 S S68 1 0.666285 0.916735 0.390261 1 S S69 1 0.250625 0.042481 0.389310 1 S S70 1 0.333552 0.166939 0.390201 1 S S71 1 0.416767 0.291678 0.390441 1 S S72 1 0.500103 0.416602 0.390571 1 S S73 1 0.583333 0.541602 0.390712 1 S S74 1 0.666319 0.666590 0.390663 1 S S75 1 0.748926 0.791659 0.389921 1 S S76 1 0.832168 0.917150 0.388843 1 S S77 1 0.417078 0.041916 0.389937 1 S S78 1 0.500086 0.166783 0.390306 1 S S79 1 0.583333 0.291689 0.390517 1 S S80 1 0.666564 0.416602 0.390571 1 S S81 1 0.749640 0.541437 0.390360 1 S S82 1 0.832295 0.666230 0.389378 1 S S83 1 0.913682 0.791804 0.386920 1 S S84 1 -0.001669 0.918732 0.386669 1 S S85 1 0.583333 0.041748 0.390238 1 S S86 1 0.666580 0.166783 0.390306 1 S S87 1 0.749899 0.291678 0.390441 1 S S88 1 0.833137 0.416395 0.390327 1 S S89 1 0.916101 0.540844 0.389414 1 S S90 1 -0.001360 0.664439 0.386700 1 S S91 1 0.749588 0.041916 0.389937 1 S S92 1 0.833115 0.166939 0.390201 1 S S93 1 0.916605 0.291666 0.390475 1 S S94 1 -0.000076 0.416205 0.390046 1 S S95 1 0.916042 0.042481 0.389309 1 S S96 1 -0.000103 0.167096 0.390178 1 S S97 1 0.083333 0.791709 0.600902 1 S S98 1 0.166266 0.916331 0.607884 1 S S99 1 0.083333 0.542192 0.610018 1 S S100 1 0.166366 0.667109 0.607900 1 S S101 1 0.249282 0.791645 0.608138 1 S S102 1 0.332732 0.916510 0.610328 1 S S103 1 0.083333 0.291769 0.612030 1 S S104 1 0.166666 0.416855 0.611599 1 S S105 1 0.249891 0.541673 0.611002 1 S S106 1 0.333112 0.666647 0.610914 1 S S107 1 0.416452 0.791759 0.611532 1 S S108 1 0.499822 0.916753 0.611836 1 S S109 1 0.083333 0.041558 0.610471 1 S S110 1 0.166704 0.166650 0.611709 1 S S111 1 0.250082 0.291700 0.611992 1 S S112 1 0.333385 0.416617 0.611904 1 S S113 1 0.416608 0.541555 0.611928 1 S S114 1 0.499930 0.666576 0.612253 1 S S115 1 0.583333 0.791723 0.612376 1 S S116 1 0.666845 0.916753 0.611836 1 S S117 1 0.249975 0.041609 0.610895 1 S S118 1 0.333406 0.166684 0.611768 1 S S119 1 0.416732 0.291620 0.612002 1 S S120 1 0.500014 0.416555 0.612104 1 S S121 1 0.583334 0.541497 0.612274 1 S S122 1 0.666737 0.666576 0.612252 1 S S123 1 0.750215 0.791759 0.611532 1 S S124 1 0.833935 0.916509 0.610328 1 S S125 1 0.416549 0.041632 0.611497 1 S S126 1 0.500025 0.166616 0.611837 1 S S127 1 0.583333 0.291580 0.612030 1 S S128 1 0.666653 0.416555 0.612104 1 S S129 1 0.750058 0.541554 0.611928 1 S S130 1 0.833555 0.666646 0.610914 1 S S131 1 0.917384 0.791645 0.608138 1 S S132 1 0.000400 0.916330 0.607884 1 S S133 1 0.583333 0.041697 0.611779 1 S S134 1 0.666642 0.166616 0.611837 1 S S135 1 0.749935 0.291620 0.612002 1 S S136 1 0.833282 0.416617 0.611904 1 S S137 1 0.916776 0.541673 0.611002 1 S S138 1 0.000301 0.667110 0.607900 1 S S139 1 0.750117 0.041632 0.611497 1 S S140 1 0.833261 0.166684 0.611768 1 S S141 1 0.916585 0.291701 0.611992 1 S S142 1 0.000001 0.416855 0.611600 1 S S143 1 0.916692 0.041609 0.610895 1 S S144 1 -0.000037 0.166649 0.611709 1