# generated using pymatgen data_CaW48S95 _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 CaW48S95 _chemical_formula_sum 'Ca1 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 Ca Ca1 1 0.083333 0.792568 0.318730 1 W W2 1 0.003415 0.751691 0.514481 1 W W3 1 0.083333 0.871606 0.514562 1 W W4 1 0.000019 0.500968 0.500680 1 W W5 1 0.083333 0.627212 0.506597 1 W W6 1 0.163252 0.751691 0.514481 1 W W7 1 0.247845 0.873878 0.506433 1 W W8 1 0.000146 0.250238 0.498354 1 W W9 1 0.083333 0.375669 0.499039 1 W W10 1 0.166648 0.500968 0.500680 1 W W11 1 0.249262 0.626226 0.501728 1 W W12 1 0.331850 0.749937 0.501544 1 W W13 1 0.415975 0.874410 0.500522 1 W W14 1 0.000824 -0.001097 0.501958 1 W W15 1 0.083333 0.124914 0.499264 1 W W16 1 0.166521 0.250238 0.498354 1 W W17 1 0.249788 0.375498 0.498437 1 W W18 1 0.333029 0.500632 0.498519 1 W W19 1 0.416456 0.625152 0.498535 1 W W20 1 0.499575 0.749796 0.498425 1 W W21 1 0.583333 0.874553 0.498946 1 W W22 1 0.165842 -0.001097 0.501958 1 W W23 1 0.249487 0.124630 0.499120 1 W W24 1 0.332987 0.250003 0.498152 1 W W25 1 0.416469 0.375216 0.497694 1 W W26 1 0.499890 0.500171 0.497434 1 W W27 1 0.583333 0.625036 0.497526 1 W W28 1 0.667091 0.749796 0.498425 1 W W29 1 0.750692 0.874410 0.500522 1 W W30 1 0.332478 -0.000534 0.500873 1 W W31 1 0.416267 0.124591 0.498898 1 W W32 1 0.499829 0.249825 0.498001 1 W W33 1 0.583333 0.375039 0.497473 1 W W34 1 0.666777 0.500171 0.497434 1 W W35 1 0.750211 0.625152 0.498534 1 W W36 1 0.834816 0.749937 0.501543 1 W W37 1 0.918822 0.873878 0.506433 1 W W38 1 0.499667 -0.000572 0.499413 1 W W39 1 0.583333 0.124557 0.498625 1 W W40 1 0.666838 0.249825 0.498001 1 W W41 1 0.750198 0.375216 0.497694 1 W W42 1 0.833638 0.500632 0.498518 1 W W43 1 0.917404 0.626226 0.501728 1 W W44 1 0.667000 -0.000572 0.499413 1 W W45 1 0.750399 0.124591 0.498898 1 W W46 1 0.833680 0.250003 0.498151 1 W W47 1 0.916879 0.375498 0.498437 1 W W48 1 0.834189 -0.000534 0.500873 1 W W49 1 0.917180 0.124630 0.499120 1 S S50 1 0.163289 0.911310 0.395905 1 S S51 1 0.083333 0.544752 0.392326 1 S S52 1 0.162892 0.671918 0.395944 1 S S53 1 0.242820 0.791838 0.395799 1 S S54 1 0.330426 0.915156 0.392282 1 S S55 1 0.083333 0.292332 0.387857 1 S S56 1 0.166323 0.418070 0.388717 1 S S57 1 0.248846 0.543439 0.389544 1 S S58 1 0.331847 0.667391 0.389812 1 S S59 1 0.414617 0.791540 0.389372 1 S S60 1 0.499095 0.916023 0.388927 1 S S61 1 0.083333 0.040404 0.390299 1 S S62 1 0.166466 0.166367 0.388110 1 S S63 1 0.249686 0.292019 0.387606 1 S S64 1 0.332825 0.417306 0.387542 1 S S65 1 0.416065 0.542107 0.387284 1 S S66 1 0.499510 0.666839 0.387211 1 S S67 1 0.583333 0.791516 0.387830 1 S S68 1 0.667572 0.916023 0.388927 1 S S69 1 0.248840 0.040134 0.389953 1 S S70 1 0.332809 0.166097 0.388144 1 S S71 1 0.416357 0.291535 0.387416 1 S S72 1 0.499811 0.416731 0.386899 1 S S73 1 0.583333 0.541806 0.386656 1 S S74 1 0.667156 0.666839 0.387211 1 S S75 1 0.752050 0.791540 0.389372 1 S S76 1 0.836241 0.915156 0.392282 1 S S77 1 0.415682 0.040657 0.389150 1 S S78 1 0.499709 0.166006 0.388026 1 S S79 1 0.583333 0.291335 0.387365 1 S S80 1 0.666856 0.416731 0.386899 1 S S81 1 0.750602 0.542107 0.387284 1 S S82 1 0.834820 0.667391 0.389811 1 S S83 1 0.923847 0.791838 0.395799 1 S S84 1 0.003377 0.911310 0.395905 1 S S85 1 0.583333 0.040816 0.388617 1 S S86 1 0.666957 0.166006 0.388026 1 S S87 1 0.750309 0.291535 0.387416 1 S S88 1 0.833841 0.417306 0.387542 1 S S89 1 0.917821 0.543439 0.389543 1 S S90 1 0.003775 0.671918 0.395943 1 S S91 1 0.750985 0.040657 0.389150 1 S S92 1 0.833857 0.166097 0.388144 1 S S93 1 0.916981 0.292019 0.387606 1 S S94 1 0.000344 0.418070 0.388717 1 S S95 1 0.917827 0.040134 0.389953 1 S S96 1 0.000201 0.166367 0.388110 1 S S97 1 0.083333 0.791659 0.628935 1 S S98 1 0.166431 0.917931 0.618628 1 S S99 1 0.083333 0.541175 0.612966 1 S S100 1 0.168155 0.666231 0.618637 1 S S101 1 0.251266 0.790739 0.618458 1 S S102 1 0.333965 0.916712 0.612840 1 S S103 1 0.083333 0.291945 0.609167 1 S S104 1 0.166854 0.416789 0.610044 1 S S105 1 0.250624 0.541938 0.610917 1 S S106 1 0.334091 0.666368 0.611109 1 S S107 1 0.416914 0.790947 0.610688 1 S S108 1 0.500192 0.916148 0.610194 1 S S109 1 0.083333 0.042342 0.611540 1 S S110 1 0.166548 0.167065 0.609546 1 S S111 1 0.249894 0.291943 0.608845 1 S S112 1 0.333434 0.416942 0.608733 1 S S113 1 0.416941 0.541677 0.608836 1 S S114 1 0.500247 0.666429 0.608832 1 S S115 1 0.583333 0.791092 0.609100 1 S S116 1 0.666475 0.916148 0.610194 1 S S117 1 0.249494 0.041953 0.611222 1 S S118 1 0.333027 0.166780 0.609211 1 S S119 1 0.416504 0.291818 0.608396 1 S S120 1 0.500005 0.416799 0.608073 1 S S121 1 0.583333 0.541665 0.608093 1 S S122 1 0.666420 0.666429 0.608832 1 S S123 1 0.749754 0.790946 0.610689 1 S S124 1 0.832702 0.916712 0.612840 1 S S125 1 0.416608 0.041564 0.610307 1 S S126 1 0.499913 0.166575 0.608953 1 S S127 1 0.583333 0.291718 0.608269 1 S S128 1 0.666662 0.416800 0.608072 1 S S129 1 0.749725 0.541677 0.608836 1 S S130 1 0.832576 0.666368 0.611109 1 S S131 1 0.915400 0.790739 0.618457 1 S S132 1 0.000236 0.917931 0.618628 1 S S133 1 0.583333 0.041344 0.609605 1 S S134 1 0.666754 0.166575 0.608953 1 S S135 1 0.750162 0.291818 0.608396 1 S S136 1 0.833233 0.416943 0.608732 1 S S137 1 0.916043 0.541938 0.610917 1 S S138 1 -0.001489 0.666231 0.618637 1 S S139 1 0.750059 0.041564 0.610307 1 S S140 1 0.833639 0.166780 0.609211 1 S S141 1 0.916773 0.291943 0.608845 1 S S142 1 -0.000187 0.416789 0.610044 1 S S143 1 0.917173 0.041953 0.611222 1 S S144 1 0.000119 0.167065 0.609546 1