# generated using pymatgen data_W48S95I _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 W48S95I _chemical_formula_sum 'W48 S95 I1' _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 W W1 1 -0.001213 0.748512 0.491121 1 W W2 1 0.083334 0.878362 0.500211 1 W W3 1 -0.000089 0.499849 0.499484 1 W W4 1 0.083333 0.624864 0.495621 1 W W5 1 0.167880 0.748513 0.491120 1 W W6 1 0.249291 0.875212 0.497796 1 W W7 1 -0.000077 0.250187 0.501827 1 W W8 1 0.083333 0.375028 0.500901 1 W W9 1 0.166755 0.499849 0.499484 1 W W10 1 0.250479 0.624402 0.498165 1 W W11 1 0.333877 0.749822 0.498393 1 W W12 1 0.416743 0.875143 0.499997 1 W W13 1 -0.000361 0.000843 0.500809 1 W W14 1 0.083333 0.125509 0.501814 1 W W15 1 0.166744 0.250187 0.501827 1 W W16 1 0.250096 0.375008 0.501412 1 W W17 1 0.333576 0.499762 0.500973 1 W W18 1 0.416862 0.624826 0.500608 1 W W19 1 0.500116 0.749976 0.500776 1 W W20 1 0.583333 0.875111 0.500749 1 W W21 1 0.167027 0.000843 0.500809 1 W W22 1 0.250131 0.125380 0.501776 1 W W23 1 0.333453 0.250130 0.502122 1 W W24 1 0.416772 0.374951 0.502165 1 W W25 1 0.500084 0.499900 0.501970 1 W W26 1 0.583333 0.624933 0.501520 1 W W27 1 0.666551 0.749976 0.500776 1 W W28 1 0.749923 0.875143 0.499997 1 W W29 1 0.333374 0.000253 0.500738 1 W W30 1 0.416740 0.125131 0.501785 1 W W31 1 0.500048 0.250030 0.502339 1 W W32 1 0.583333 0.374959 0.502447 1 W W33 1 0.666583 0.499899 0.501970 1 W W34 1 0.749804 0.624826 0.500608 1 W W35 1 0.832790 0.749821 0.498393 1 W W36 1 0.917376 0.875212 0.497796 1 W W37 1 0.500007 0.000107 0.501049 1 W W38 1 0.583333 0.125086 0.501798 1 W W39 1 0.666619 0.250030 0.502339 1 W W40 1 0.749894 0.374951 0.502165 1 W W41 1 0.833091 0.499762 0.500973 1 W W42 1 0.916188 0.624402 0.498166 1 W W43 1 0.666659 0.000107 0.501049 1 W W44 1 0.749927 0.125131 0.501785 1 W W45 1 0.833213 0.250130 0.502122 1 W W46 1 0.916571 0.375008 0.501412 1 W W47 1 0.833293 0.000253 0.500738 1 W W48 1 0.916536 0.125380 0.501775 1 S S49 1 0.166669 0.918726 0.388160 1 S S50 1 0.083333 0.540274 0.387452 1 S S51 1 0.168466 0.663451 0.384332 1 S S52 1 0.253374 0.792115 0.385469 1 S S53 1 0.333704 0.917350 0.389052 1 S S54 1 0.083333 0.291450 0.390803 1 S S55 1 0.166904 0.416031 0.389840 1 S S56 1 0.250848 0.540417 0.388786 1 S S57 1 0.334604 0.666061 0.388259 1 S S58 1 0.417830 0.791871 0.389092 1 S S59 1 0.500267 0.917029 0.389810 1 S S60 1 0.083333 0.042749 0.390586 1 S S61 1 0.166739 0.167016 0.391040 1 S S62 1 0.250223 0.291560 0.391061 1 S S63 1 0.333766 0.416226 0.390764 1 S S64 1 0.417210 0.541191 0.390481 1 S S65 1 0.500406 0.666459 0.390293 1 S S66 1 0.583333 0.791705 0.390109 1 S S67 1 0.666400 0.917029 0.389809 1 S S68 1 0.250325 0.042573 0.390269 1 S S69 1 0.333510 0.167010 0.391146 1 S S70 1 0.416868 0.291663 0.391460 1 S S71 1 0.500175 0.416468 0.391466 1 S S72 1 0.583333 0.541412 0.391113 1 S S73 1 0.666261 0.666459 0.390293 1 S S74 1 0.748837 0.791871 0.389093 1 S S75 1 0.832963 0.917349 0.389052 1 S S76 1 0.416824 0.042128 0.390450 1 S S77 1 0.500056 0.166933 0.391205 1 S S78 1 0.583333 0.291704 0.391632 1 S S79 1 0.666492 0.416468 0.391466 1 S S80 1 0.749457 0.541191 0.390481 1 S S81 1 0.832063 0.666061 0.388259 1 S S82 1 0.913292 0.792115 0.385469 1 S S83 1 -0.000003 0.918727 0.388159 1 S S84 1 0.583333 0.042024 0.390546 1 S S85 1 0.666611 0.166933 0.391205 1 S S86 1 0.749798 0.291663 0.391460 1 S S87 1 0.832900 0.416226 0.390764 1 S S88 1 0.915818 0.540417 0.388787 1 S S89 1 -0.001799 0.663451 0.384332 1 S S90 1 0.749843 0.042128 0.390450 1 S S91 1 0.833157 0.167010 0.391146 1 S S92 1 0.916444 0.291560 0.391061 1 S S93 1 -0.000237 0.416031 0.389840 1 S S94 1 0.916342 0.042573 0.390269 1 S S95 1 -0.000072 0.167016 0.391040 1 S S96 1 0.083333 0.790844 0.598640 1 S S97 1 0.167000 0.916948 0.610618 1 S S98 1 0.083333 0.542753 0.608924 1 S S99 1 0.166325 0.667901 0.605895 1 S S100 1 0.248192 0.790790 0.606275 1 S S101 1 0.332381 0.916036 0.609981 1 S S102 1 0.083333 0.292058 0.612282 1 S S103 1 0.166503 0.417183 0.611367 1 S S104 1 0.249660 0.541988 0.610441 1 S S105 1 0.332722 0.666869 0.609903 1 S S106 1 0.416022 0.791674 0.610557 1 S S107 1 0.499767 0.916563 0.611395 1 S S108 1 0.083332 0.041852 0.611966 1 S S109 1 0.166733 0.166923 0.612692 1 S S110 1 0.249981 0.291938 0.612608 1 S S111 1 0.333184 0.416846 0.612386 1 S S112 1 0.416444 0.541832 0.612050 1 S S113 1 0.499758 0.666765 0.611828 1 S S114 1 0.583333 0.791760 0.611597 1 S S115 1 0.666900 0.916563 0.611395 1 S S116 1 0.250276 0.041805 0.612059 1 S S117 1 0.333455 0.166733 0.612740 1 S S118 1 0.416677 0.291706 0.613073 1 S S119 1 0.499947 0.416735 0.613057 1 S S120 1 0.583334 0.541798 0.612672 1 S S121 1 0.666909 0.666765 0.611828 1 S S122 1 0.750645 0.791674 0.610557 1 S S123 1 0.834285 0.916036 0.609981 1 S S124 1 0.416598 0.041450 0.611971 1 S S125 1 0.500032 0.166523 0.612786 1 S S126 1 0.583333 0.291629 0.613223 1 S S127 1 0.666719 0.416735 0.613057 1 S S128 1 0.750223 0.541832 0.612050 1 S S129 1 0.833945 0.666868 0.609903 1 S S130 1 0.918475 0.790790 0.606275 1 S S131 1 -0.000334 0.916948 0.610620 1 S S132 1 0.583333 0.041484 0.612028 1 S S133 1 0.666634 0.166523 0.612786 1 S S134 1 0.749989 0.291706 0.613072 1 S S135 1 0.833483 0.416846 0.612386 1 S S136 1 0.917006 0.541988 0.610441 1 S S137 1 0.000341 0.667901 0.605895 1 S S138 1 0.750069 0.041450 0.611971 1 S S139 1 0.833212 0.166733 0.612740 1 S S140 1 0.916685 0.291938 0.612608 1 S S141 1 0.000163 0.417183 0.611366 1 S S142 1 0.916390 0.041805 0.612059 1 S S143 1 -0.000067 0.166923 0.612692 1 I I144 1 0.083334 0.786869 0.338526 1