# generated using pymatgen data_BaW48S95 _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 BaW48S95 _chemical_formula_sum 'Ba1 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 Ba Ba1 1 0.083334 0.786347 0.299017 1 W W2 1 -0.002132 0.754329 0.512798 1 W W3 1 0.083332 0.868123 0.508694 1 W W4 1 0.000119 0.500931 0.500440 1 W W5 1 0.083333 0.627328 0.504872 1 W W6 1 0.168800 0.754328 0.512799 1 W W7 1 0.250898 0.873968 0.505852 1 W W8 1 0.000158 0.249711 0.498759 1 W W9 1 0.083333 0.375312 0.499215 1 W W10 1 0.166548 0.500931 0.500440 1 W W11 1 0.250011 0.626144 0.502173 1 W W12 1 0.333632 0.750369 0.502177 1 W W13 1 0.416954 0.875094 0.501204 1 W W14 1 0.000495 -0.001976 0.501124 1 W W15 1 0.083333 0.123981 0.499070 1 W W16 1 0.166509 0.249711 0.498759 1 W W17 1 0.249734 0.375236 0.498900 1 W W18 1 0.333013 0.500454 0.499034 1 W W19 1 0.416758 0.625198 0.499247 1 W W20 1 0.500142 0.750107 0.499215 1 W W21 1 0.583333 0.875179 0.499774 1 W W22 1 0.166172 -0.001975 0.501124 1 W W23 1 0.249644 0.124206 0.499229 1 W W24 1 0.333020 0.249857 0.498733 1 W W25 1 0.416428 0.375096 0.498458 1 W W26 1 0.499938 0.500036 0.498244 1 W W27 1 0.583333 0.624990 0.498352 1 W W28 1 0.666525 0.750107 0.499215 1 W W29 1 0.749713 0.875094 0.501204 1 W W30 1 0.333243 -0.000278 0.500995 1 W W31 1 0.416509 0.124963 0.499358 1 W W32 1 0.499876 0.250059 0.498700 1 W W33 1 0.583333 0.375047 0.498288 1 W W34 1 0.666729 0.500036 0.498244 1 W W35 1 0.749909 0.625198 0.499247 1 W W36 1 0.833034 0.750369 0.502177 1 W W37 1 0.915769 0.873969 0.505852 1 W W38 1 0.500027 0.000143 0.500050 1 W W39 1 0.583333 0.125121 0.499291 1 W W40 1 0.666790 0.250059 0.498700 1 W W41 1 0.750239 0.375097 0.498457 1 W W42 1 0.833653 0.500454 0.499034 1 W W43 1 0.916655 0.626144 0.502173 1 W W44 1 0.666640 0.000143 0.500050 1 W W45 1 0.750158 0.124963 0.499358 1 W W46 1 0.833647 0.249857 0.498732 1 W W47 1 0.916932 0.375236 0.498900 1 W W48 1 0.833423 -0.000278 0.500995 1 W W49 1 0.917023 0.124206 0.499229 1 S S50 1 0.164839 0.910388 0.394483 1 S S51 1 0.083333 0.544654 0.391691 1 S S52 1 0.165287 0.672817 0.395988 1 S S53 1 0.246885 0.792615 0.393775 1 S S54 1 0.332291 0.915884 0.391981 1 S S55 1 0.083333 0.291802 0.388256 1 S S56 1 0.166372 0.417750 0.388896 1 S S57 1 0.249161 0.543393 0.389760 1 S S58 1 0.332601 0.667556 0.390399 1 S S59 1 0.415898 0.792058 0.389943 1 S S60 1 0.499646 0.916756 0.389518 1 S S61 1 0.083333 0.039424 0.389675 1 S S62 1 0.166500 0.165864 0.388346 1 S S63 1 0.249682 0.291709 0.388134 1 S S64 1 0.332851 0.417103 0.388124 1 S S65 1 0.416239 0.542017 0.388086 1 S S66 1 0.499772 0.666939 0.388052 1 S S67 1 0.583333 0.792032 0.388525 1 S S68 1 0.667020 0.916755 0.389519 1 S S69 1 0.249296 0.039854 0.389771 1 S S70 1 0.332924 0.166097 0.388470 1 S S71 1 0.416343 0.291562 0.387955 1 S S72 1 0.499797 0.416646 0.387598 1 S S73 1 0.583333 0.541688 0.387440 1 S S74 1 0.666894 0.666939 0.388052 1 S S75 1 0.750768 0.792058 0.389943 1 S S76 1 0.834375 0.915884 0.391980 1 S S77 1 0.416269 0.041245 0.389426 1 S S78 1 0.499847 0.166493 0.388408 1 S S79 1 0.583333 0.291558 0.387855 1 S S80 1 0.666870 0.416646 0.387598 1 S S81 1 0.750427 0.542018 0.388086 1 S S82 1 0.834066 0.667556 0.390398 1 S S83 1 0.919781 0.792615 0.393775 1 S S84 1 0.001827 0.910388 0.394482 1 S S85 1 0.583333 0.041581 0.389009 1 S S86 1 0.666819 0.166493 0.388408 1 S S87 1 0.750324 0.291562 0.387955 1 S S88 1 0.833815 0.417103 0.388124 1 S S89 1 0.917505 0.543393 0.389759 1 S S90 1 0.001379 0.672817 0.395988 1 S S91 1 0.750398 0.041245 0.389426 1 S S92 1 0.833743 0.166097 0.388470 1 S S93 1 0.916985 0.291709 0.388134 1 S S94 1 0.000294 0.417750 0.388896 1 S S95 1 0.917371 0.039854 0.389772 1 S S96 1 0.000167 0.165864 0.388346 1 S S97 1 0.083334 0.790018 0.624117 1 S S98 1 0.166107 0.916130 0.615509 1 S S99 1 0.083333 0.542111 0.611996 1 S S100 1 0.167482 0.666440 0.616113 1 S S101 1 0.254118 0.791959 0.618870 1 S S102 1 0.334988 0.917398 0.613646 1 S S103 1 0.083333 0.291538 0.609482 1 S S104 1 0.166658 0.416828 0.610088 1 S S105 1 0.250399 0.541913 0.611074 1 S S106 1 0.334378 0.666363 0.611654 1 S S107 1 0.418105 0.791528 0.611522 1 S S108 1 0.500588 0.916979 0.611093 1 S S109 1 0.083333 0.040861 0.610547 1 S S110 1 0.166394 0.166243 0.609545 1 S S111 1 0.249763 0.291629 0.609372 1 S S112 1 0.333261 0.416814 0.609365 1 S S113 1 0.416891 0.541591 0.609407 1 S S114 1 0.500415 0.666517 0.609553 1 S S115 1 0.583333 0.791611 0.610016 1 S S116 1 0.666079 0.916979 0.611093 1 S S117 1 0.249335 0.041285 0.610927 1 S S118 1 0.332892 0.166567 0.609671 1 S S119 1 0.416431 0.291752 0.609274 1 S S120 1 0.499951 0.416708 0.608976 1 S S121 1 0.583334 0.541568 0.608921 1 S S122 1 0.666252 0.666517 0.609553 1 S S123 1 0.748561 0.791528 0.611522 1 S S124 1 0.831678 0.917398 0.613646 1 S S125 1 0.416838 0.042106 0.610799 1 S S126 1 0.499916 0.166960 0.609807 1 S S127 1 0.583333 0.291850 0.609216 1 S S128 1 0.666716 0.416708 0.608976 1 S S129 1 0.749776 0.541591 0.609407 1 S S130 1 0.832288 0.666363 0.611654 1 S S131 1 0.912549 0.791959 0.618869 1 S S132 1 0.000560 0.916130 0.615509 1 S S133 1 0.583333 0.042101 0.610552 1 S S134 1 0.666751 0.166960 0.609807 1 S S135 1 0.750236 0.291752 0.609274 1 S S136 1 0.833406 0.416813 0.609365 1 S S137 1 0.916268 0.541913 0.611074 1 S S138 1 -0.000815 0.666440 0.616112 1 S S139 1 0.749829 0.042106 0.610799 1 S S140 1 0.833775 0.166567 0.609671 1 S S141 1 0.916903 0.291629 0.609372 1 S S142 1 0.000008 0.416828 0.610088 1 S S143 1 0.917332 0.041285 0.610928 1 S S144 1 0.000273 0.166243 0.609546 1