# generated using pymatgen data_MnW48S95 _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 MnW48S95 _chemical_formula_sum 'Mn1 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 Mn Mn1 1 0.083330 0.819871 0.348454 1 W W2 1 0.002862 0.751332 0.507942 1 W W3 1 0.083333 0.872854 0.514586 1 W W4 1 0.000100 0.500840 0.500691 1 W W5 1 0.083333 0.627148 0.504427 1 W W6 1 0.163805 0.751331 0.507942 1 W W7 1 0.248136 0.873712 0.505296 1 W W8 1 0.000064 0.249815 0.499001 1 W W9 1 0.083334 0.375206 0.499489 1 W W10 1 0.166567 0.500840 0.500691 1 W W11 1 0.249339 0.625766 0.501309 1 W W12 1 0.331946 0.749916 0.500954 1 W W13 1 0.415856 0.874312 0.500627 1 W W14 1 0.000569 -0.001063 0.502240 1 W W15 1 0.083333 0.124390 0.499940 1 W W16 1 0.166603 0.249815 0.499001 1 W W17 1 0.249743 0.375160 0.498784 1 W W18 1 0.333003 0.500490 0.498947 1 W W19 1 0.416160 0.625143 0.498956 1 W W20 1 0.499659 0.749694 0.499100 1 W W21 1 0.583333 0.874608 0.499419 1 W W22 1 0.166097 -0.001064 0.502241 1 W W23 1 0.249470 0.124388 0.499424 1 W W24 1 0.333032 0.249627 0.498204 1 W W25 1 0.416518 0.375076 0.497683 1 W W26 1 0.499859 0.500008 0.497732 1 W W27 1 0.583333 0.625146 0.498159 1 W W28 1 0.667008 0.749694 0.499100 1 W W29 1 0.750811 0.874312 0.500627 1 W W30 1 0.332452 -0.000725 0.500880 1 W W31 1 0.416253 0.124442 0.498603 1 W W32 1 0.499796 0.249690 0.497436 1 W W33 1 0.583333 0.374833 0.497181 1 W W34 1 0.666807 0.500008 0.497732 1 W W35 1 0.750506 0.625143 0.498956 1 W W36 1 0.834721 0.749916 0.500954 1 W W37 1 0.918530 0.873712 0.505296 1 W W38 1 0.499706 -0.000702 0.499437 1 W W39 1 0.583333 0.124433 0.498112 1 W W40 1 0.666871 0.249689 0.497436 1 W W41 1 0.750149 0.375076 0.497683 1 W W42 1 0.833664 0.500490 0.498947 1 W W43 1 0.917328 0.625766 0.501308 1 W W44 1 0.666961 -0.000702 0.499437 1 W W45 1 0.750414 0.124442 0.498603 1 W W46 1 0.833635 0.249627 0.498205 1 W W47 1 0.916924 0.375161 0.498784 1 W W48 1 0.834215 -0.000725 0.500879 1 W W49 1 0.917197 0.124388 0.499424 1 S S50 1 0.164226 0.912100 0.394630 1 S S51 1 0.083333 0.544021 0.391589 1 S S52 1 0.164168 0.670116 0.393694 1 S S53 1 0.244854 0.791858 0.393147 1 S S54 1 0.330899 0.915184 0.391766 1 S S55 1 0.083333 0.291736 0.388571 1 S S56 1 0.166312 0.417692 0.389129 1 S S57 1 0.248957 0.542996 0.389530 1 S S58 1 0.331970 0.667146 0.389578 1 S S59 1 0.414987 0.791452 0.389542 1 S S60 1 0.499136 0.915753 0.389232 1 S S61 1 0.083333 0.040233 0.390558 1 S S62 1 0.166305 0.165926 0.388665 1 S S63 1 0.249504 0.291627 0.387994 1 S S64 1 0.332720 0.417135 0.387874 1 S S65 1 0.416008 0.542036 0.387850 1 S S66 1 0.499429 0.666788 0.388002 1 S S67 1 0.583333 0.791404 0.388606 1 S S68 1 0.667531 0.915753 0.389232 1 S S69 1 0.248822 0.040065 0.390013 1 S S70 1 0.332579 0.165816 0.388059 1 S S71 1 0.416145 0.291369 0.387176 1 S S72 1 0.499746 0.416683 0.386845 1 S S73 1 0.583333 0.541850 0.387302 1 S S74 1 0.667238 0.666788 0.388002 1 S S75 1 0.751680 0.791452 0.389542 1 S S76 1 0.835767 0.915184 0.391766 1 S S77 1 0.415554 0.040349 0.389071 1 S S78 1 0.499602 0.165767 0.387501 1 S S79 1 0.583334 0.291254 0.386738 1 S S80 1 0.666920 0.416683 0.386845 1 S S81 1 0.750658 0.542036 0.387849 1 S S82 1 0.834696 0.667147 0.389577 1 S S83 1 0.921812 0.791858 0.393147 1 S S84 1 0.002439 0.912100 0.394630 1 S S85 1 0.583333 0.040525 0.388504 1 S S86 1 0.667065 0.165767 0.387501 1 S S87 1 0.750522 0.291369 0.387176 1 S S88 1 0.833947 0.417135 0.387874 1 S S89 1 0.917710 0.542995 0.389530 1 S S90 1 0.002499 0.670116 0.393694 1 S S91 1 0.751113 0.040349 0.389070 1 S S92 1 0.834088 0.165817 0.388059 1 S S93 1 0.917162 0.291627 0.387994 1 S S94 1 0.000355 0.417692 0.389129 1 S S95 1 0.917844 0.040065 0.390012 1 S S96 1 0.000362 0.165926 0.388665 1 S S97 1 0.083333 0.790751 0.623372 1 S S98 1 0.167523 0.917574 0.618784 1 S S99 1 0.083333 0.541811 0.612392 1 S S100 1 0.167543 0.667284 0.615857 1 S S101 1 0.249786 0.790154 0.616117 1 S S102 1 0.333656 0.916312 0.612757 1 S S103 1 0.083333 0.291500 0.609727 1 S S104 1 0.166827 0.416667 0.610195 1 S S105 1 0.250340 0.541936 0.611100 1 S S106 1 0.333521 0.666528 0.611206 1 S S107 1 0.416383 0.790855 0.610895 1 S S108 1 0.500000 0.916070 0.610374 1 S S109 1 0.083333 0.041655 0.612385 1 S S110 1 0.166624 0.166500 0.610205 1 S S111 1 0.250081 0.291559 0.609219 1 S S112 1 0.333519 0.416653 0.608956 1 S S113 1 0.416882 0.541563 0.609162 1 S S114 1 0.500009 0.666322 0.609364 1 S S115 1 0.583333 0.791108 0.609728 1 S S116 1 0.666666 0.916070 0.610374 1 S S117 1 0.249623 0.041683 0.611631 1 S S118 1 0.333182 0.166457 0.609309 1 S S119 1 0.416677 0.291492 0.608221 1 S S120 1 0.500094 0.416463 0.608096 1 S S121 1 0.583333 0.541492 0.608328 1 S S122 1 0.666658 0.666322 0.609364 1 S S123 1 0.750283 0.790855 0.610895 1 S S124 1 0.833011 0.916312 0.612757 1 S S125 1 0.416511 0.041412 0.610176 1 S S126 1 0.499934 0.166436 0.608456 1 S S127 1 0.583333 0.291440 0.607793 1 S S128 1 0.666573 0.416463 0.608096 1 S S129 1 0.749785 0.541563 0.609162 1 S S130 1 0.833145 0.666528 0.611206 1 S S131 1 0.916881 0.790154 0.616117 1 S S132 1 -0.000856 0.917574 0.618784 1 S S133 1 0.583333 0.041367 0.609402 1 S S134 1 0.666733 0.166436 0.608456 1 S S135 1 0.749989 0.291492 0.608221 1 S S136 1 0.833148 0.416653 0.608955 1 S S137 1 0.916327 0.541936 0.611099 1 S S138 1 -0.000876 0.667284 0.615857 1 S S139 1 0.750156 0.041412 0.610175 1 S S140 1 0.833484 0.166457 0.609308 1 S S141 1 0.916586 0.291559 0.609219 1 S S142 1 -0.000160 0.416667 0.610195 1 S S143 1 0.917044 0.041683 0.611630 1 S S144 1 0.000042 0.166500 0.610205 1