# generated using pymatgen data_CaW47S96 _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 CaW47S96 _chemical_formula_sum 'Ca1 W47 S96' _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 Ca Ca1 1 0.000000 0.749888 0.500000 1 W W2 1 0.089729 0.878439 0.500000 1 W W3 1 -0.000000 0.496154 0.500000 1 W W4 1 0.083426 0.618225 0.500000 1 W W5 1 0.173075 0.753199 0.500000 1 W W6 1 0.253290 0.876943 0.500000 1 W W7 1 0.000000 0.249244 0.500000 1 W W8 1 0.083711 0.373163 0.500000 1 W W9 1 0.168049 0.497314 0.500000 1 W W10 1 0.249896 0.624823 0.500000 1 W W11 1 0.335952 0.750185 0.500000 1 W W12 1 0.417742 0.875888 0.500000 1 W W13 1 -0.000000 0.000043 0.500000 1 W W14 1 0.083596 0.125046 0.500000 1 W W15 1 0.167038 0.249476 0.500000 1 W W16 1 0.250704 0.373951 0.500000 1 W W17 1 0.333550 0.499595 0.500000 1 W W18 1 0.416850 0.624797 0.500000 1 W W19 1 0.500000 0.750082 0.500000 1 W W20 1 0.582258 0.875888 0.500000 1 W W21 1 0.168428 0.002339 0.500000 1 W W22 1 0.250870 0.125937 0.500000 1 W W23 1 0.333824 0.250163 0.500000 1 W W24 1 0.416842 0.375014 0.500000 1 W W25 1 0.500000 0.499790 0.500000 1 W W26 1 0.583150 0.624797 0.500000 1 W W27 1 0.664048 0.750185 0.500000 1 W W28 1 0.746710 0.876943 0.500000 1 W W29 1 0.334605 0.001354 0.500000 1 W W30 1 0.417057 0.125837 0.500000 1 W W31 1 0.500000 0.250487 0.500000 1 W W32 1 0.583158 0.375014 0.500000 1 W W33 1 0.666450 0.499595 0.500000 1 W W34 1 0.750104 0.624823 0.500000 1 W W35 1 0.826925 0.753199 0.500000 1 W W36 1 0.910271 0.878439 0.500000 1 W W37 1 0.500000 0.001019 0.500000 1 W W38 1 0.582943 0.125837 0.500000 1 W W39 1 0.666176 0.250163 0.500000 1 W W40 1 0.749296 0.373951 0.500000 1 W W41 1 0.831951 0.497314 0.500000 1 W W42 1 0.916574 0.618225 0.500000 1 W W43 1 0.665395 0.001354 0.500000 1 W W44 1 0.749130 0.125937 0.500000 1 W W45 1 0.832962 0.249476 0.500000 1 W W46 1 0.916289 0.373163 0.500000 1 W W47 1 0.831572 0.002339 0.500000 1 W W48 1 0.916404 0.125046 0.500000 1 S S49 1 0.095153 0.797721 0.387304 1 S S50 1 0.171004 0.920310 0.388599 1 S S51 1 0.084603 0.536264 0.388680 1 S S52 1 0.165398 0.667168 0.391461 1 S S53 1 0.255437 0.793367 0.388647 1 S S54 1 0.335473 0.918261 0.388703 1 S S55 1 0.083542 0.290417 0.388978 1 S S56 1 0.167413 0.414528 0.388933 1 S S57 1 0.250368 0.541220 0.389283 1 S S58 1 0.333574 0.666367 0.389314 1 S S59 1 0.418064 0.792289 0.388859 1 S S60 1 0.500000 0.917789 0.388825 1 S S61 1 0.083412 0.041989 0.389191 1 S S62 1 0.166991 0.166591 0.389042 1 S S63 1 0.250429 0.291062 0.388986 1 S S64 1 0.333614 0.416354 0.389100 1 S S65 1 0.416783 0.541416 0.389253 1 S S66 1 0.500000 0.666474 0.389139 1 S S67 1 0.581936 0.792289 0.388859 1 S S68 1 0.664527 0.918261 0.388703 1 S S69 1 0.251538 0.043283 0.388845 1 S S70 1 0.333969 0.167314 0.388897 1 S S71 1 0.416859 0.291953 0.389020 1 S S72 1 0.500000 0.416644 0.389082 1 S S73 1 0.583217 0.541416 0.389253 1 S S74 1 0.666426 0.666367 0.389313 1 S S75 1 0.744563 0.793367 0.388647 1 S S76 1 0.828996 0.920310 0.388599 1 S S77 1 0.417286 0.042827 0.388860 1 S S78 1 0.500000 0.167462 0.388969 1 S S79 1 0.583141 0.291953 0.389020 1 S S80 1 0.666386 0.416354 0.389100 1 S S81 1 0.749632 0.541220 0.389283 1 S S82 1 0.834602 0.667168 0.391461 1 S S83 1 0.904847 0.797721 0.387304 1 S S84 1 0.000000 0.915597 0.391366 1 S S85 1 0.582714 0.042827 0.388860 1 S S86 1 0.666031 0.167314 0.388897 1 S S87 1 0.749571 0.291062 0.388986 1 S S88 1 0.832587 0.414528 0.388933 1 S S89 1 0.915397 0.536264 0.388680 1 S S90 1 0.000000 0.654515 0.387372 1 S S91 1 0.748462 0.043283 0.388845 1 S S92 1 0.833009 0.166591 0.389042 1 S S93 1 0.916458 0.290417 0.388979 1 S S94 1 -0.000000 0.413802 0.388798 1 S S95 1 0.916588 0.041989 0.389191 1 S S96 1 0.000000 0.166289 0.389166 1 S S97 1 0.095153 0.797721 0.612696 1 S S98 1 0.171004 0.920310 0.611402 1 S S99 1 0.084603 0.536264 0.611319 1 S S100 1 0.165398 0.667168 0.608538 1 S S101 1 0.255437 0.793367 0.611353 1 S S102 1 0.335473 0.918261 0.611297 1 S S103 1 0.083542 0.290417 0.611021 1 S S104 1 0.167413 0.414528 0.611067 1 S S105 1 0.250368 0.541220 0.610717 1 S S106 1 0.333574 0.666367 0.610686 1 S S107 1 0.418064 0.792289 0.611141 1 S S108 1 0.500000 0.917789 0.611175 1 S S109 1 0.083412 0.041989 0.610809 1 S S110 1 0.166991 0.166591 0.610958 1 S S111 1 0.250429 0.291062 0.611014 1 S S112 1 0.333614 0.416354 0.610900 1 S S113 1 0.416783 0.541416 0.610747 1 S S114 1 0.500000 0.666474 0.610861 1 S S115 1 0.581936 0.792289 0.611141 1 S S116 1 0.664527 0.918261 0.611297 1 S S117 1 0.251538 0.043283 0.611155 1 S S118 1 0.333969 0.167314 0.611102 1 S S119 1 0.416859 0.291953 0.610980 1 S S120 1 0.500000 0.416644 0.610918 1 S S121 1 0.583217 0.541416 0.610747 1 S S122 1 0.666426 0.666367 0.610686 1 S S123 1 0.744563 0.793367 0.611353 1 S S124 1 0.828996 0.920310 0.611401 1 S S125 1 0.417286 0.042827 0.611140 1 S S126 1 0.500000 0.167462 0.611031 1 S S127 1 0.583141 0.291953 0.610980 1 S S128 1 0.666386 0.416354 0.610900 1 S S129 1 0.749632 0.541220 0.610717 1 S S130 1 0.834602 0.667168 0.608538 1 S S131 1 0.904847 0.797721 0.612696 1 S S132 1 -0.000000 0.915597 0.608634 1 S S133 1 0.582714 0.042827 0.611140 1 S S134 1 0.666031 0.167314 0.611102 1 S S135 1 0.749571 0.291062 0.611014 1 S S136 1 0.832587 0.414528 0.611067 1 S S137 1 0.915397 0.536264 0.611319 1 S S138 1 -0.000000 0.654515 0.612628 1 S S139 1 0.748462 0.043283 0.611155 1 S S140 1 0.833009 0.166591 0.610958 1 S S141 1 0.916458 0.290417 0.611021 1 S S142 1 0.000000 0.413802 0.611202 1 S S143 1 0.916588 0.041989 0.610809 1 S S144 1 -0.000000 0.166289 0.610834 1