# 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 0.083332 0.792624 0.317095 1 W W2 1 0.003409 0.751698 0.514295 1 W W3 1 0.083333 0.871594 0.514392 1 W W4 1 0.000031 0.501032 0.500727 1 W W5 1 0.083333 0.627238 0.506623 1 W W6 1 0.163258 0.751698 0.514296 1 W W7 1 0.247834 0.873857 0.506492 1 W W8 1 0.000152 0.250174 0.498431 1 W W9 1 0.083333 0.375682 0.499094 1 W W10 1 0.166635 0.501032 0.500727 1 W W11 1 0.249225 0.626268 0.501762 1 W W12 1 0.331800 0.749981 0.501625 1 W W13 1 0.415919 0.874368 0.500648 1 W W14 1 0.000835 -0.001165 0.502063 1 W W15 1 0.083333 0.124808 0.499384 1 W W16 1 0.166514 0.250174 0.498432 1 W W17 1 0.249742 0.375512 0.498422 1 W W18 1 0.332962 0.500720 0.498500 1 W W19 1 0.416391 0.625242 0.498593 1 W W20 1 0.499527 0.749844 0.498584 1 W W21 1 0.583333 0.874540 0.499133 1 W W22 1 0.165832 -0.001165 0.502063 1 W W23 1 0.249433 0.124523 0.499187 1 W W24 1 0.332949 0.249957 0.498080 1 W W25 1 0.416407 0.375272 0.497549 1 W W26 1 0.499864 0.500273 0.497364 1 W W27 1 0.583333 0.625165 0.497597 1 W W28 1 0.667140 0.749844 0.498583 1 W W29 1 0.750748 0.874367 0.500648 1 W W30 1 0.332405 -0.000614 0.500954 1 W W31 1 0.416228 0.124528 0.498838 1 W W32 1 0.499821 0.249827 0.497762 1 W W33 1 0.583333 0.375088 0.497243 1 W W34 1 0.666802 0.500273 0.497364 1 W W35 1 0.750275 0.625242 0.498592 1 W W36 1 0.834867 0.749981 0.501623 1 W W37 1 0.918833 0.873857 0.506492 1 W W38 1 0.499626 -0.000654 0.499497 1 W W39 1 0.583333 0.124502 0.498560 1 W W40 1 0.666845 0.249827 0.497762 1 W W41 1 0.750259 0.375272 0.497549 1 W W42 1 0.833705 0.500720 0.498499 1 W W43 1 0.917442 0.626268 0.501761 1 W W44 1 0.667041 -0.000654 0.499497 1 W W45 1 0.750439 0.124528 0.498837 1 W W46 1 0.833718 0.249957 0.498080 1 W W47 1 0.916925 0.375512 0.498422 1 W W48 1 0.834261 -0.000614 0.500954 1 W W49 1 0.917233 0.124523 0.499187 1 S S50 1 0.163336 0.911307 0.395879 1 S S51 1 0.083333 0.544780 0.392401 1 S S52 1 0.162865 0.671887 0.395877 1 S S53 1 0.242850 0.791881 0.395740 1 S S54 1 0.330424 0.915100 0.392377 1 S S55 1 0.083333 0.292282 0.388025 1 S S56 1 0.166288 0.418135 0.388804 1 S S57 1 0.248769 0.543523 0.389580 1 S S58 1 0.331792 0.667467 0.389855 1 S S59 1 0.414575 0.791555 0.389496 1 S S60 1 0.499071 0.915912 0.389114 1 S S61 1 0.083333 0.040325 0.390396 1 S S62 1 0.166415 0.166254 0.388271 1 S S63 1 0.249585 0.291989 0.387705 1 S S64 1 0.332698 0.417407 0.387563 1 S S65 1 0.415965 0.542255 0.387339 1 S S66 1 0.499452 0.666967 0.387353 1 S S67 1 0.583333 0.791530 0.388068 1 S S68 1 0.667595 0.915912 0.389113 1 S S69 1 0.248782 0.040016 0.390046 1 S S70 1 0.332700 0.165995 0.388207 1 S S71 1 0.416249 0.291553 0.387371 1 S S72 1 0.499755 0.416864 0.386835 1 S S73 1 0.583333 0.541997 0.386723 1 S S74 1 0.667214 0.666967 0.387353 1 S S75 1 0.752092 0.791555 0.389495 1 S S76 1 0.836243 0.915100 0.392377 1 S S77 1 0.415601 0.040514 0.389262 1 S S78 1 0.499678 0.165902 0.387986 1 S S79 1 0.583333 0.291360 0.387184 1 S S80 1 0.666911 0.416864 0.386835 1 S S81 1 0.750702 0.542254 0.387338 1 S S82 1 0.834875 0.667466 0.389853 1 S S83 1 0.923817 0.791882 0.395739 1 S S84 1 0.003330 0.911307 0.395879 1 S S85 1 0.583333 0.040659 0.388748 1 S S86 1 0.666989 0.165902 0.387985 1 S S87 1 0.750417 0.291554 0.387371 1 S S88 1 0.833968 0.417407 0.387562 1 S S89 1 0.917898 0.543523 0.389580 1 S S90 1 0.003802 0.671887 0.395876 1 S S91 1 0.751065 0.040513 0.389262 1 S S92 1 0.833967 0.165995 0.388206 1 S S93 1 0.917081 0.291990 0.387705 1 S S94 1 0.000379 0.418135 0.388804 1 S S95 1 0.917885 0.040016 0.390046 1 S S96 1 0.000252 0.166254 0.388271 1 S S97 1 0.083333 0.791649 0.628725 1 S S98 1 0.166383 0.917809 0.618669 1 S S99 1 0.083333 0.541244 0.613022 1 S S100 1 0.168091 0.666325 0.618635 1 S S101 1 0.251124 0.790746 0.618498 1 S S102 1 0.333889 0.916652 0.612954 1 S S103 1 0.083333 0.291934 0.609137 1 S S104 1 0.166839 0.416832 0.610020 1 S S105 1 0.250586 0.542023 0.610964 1 S S106 1 0.333997 0.666428 0.611191 1 S S107 1 0.416812 0.790941 0.610840 1 S S108 1 0.500145 0.916095 0.610288 1 S S109 1 0.083333 0.042213 0.611679 1 S S110 1 0.166551 0.166967 0.609602 1 S S111 1 0.249896 0.291930 0.608786 1 S S112 1 0.333392 0.417008 0.608605 1 S S113 1 0.416886 0.541746 0.608777 1 S S114 1 0.500186 0.666487 0.608900 1 S S115 1 0.583334 0.791098 0.609224 1 S S116 1 0.666523 0.916094 0.610288 1 S S117 1 0.249450 0.041847 0.611324 1 S S118 1 0.333006 0.166711 0.609105 1 S S119 1 0.416515 0.291831 0.608125 1 S S120 1 0.500001 0.416856 0.607794 1 S S121 1 0.583334 0.541752 0.607966 1 S S122 1 0.666481 0.666487 0.608899 1 S S123 1 0.749856 0.790940 0.610839 1 S S124 1 0.832778 0.916651 0.612954 1 S S125 1 0.416536 0.041523 0.610254 1 S S126 1 0.499880 0.166579 0.608713 1 S S127 1 0.583333 0.291750 0.607914 1 S S128 1 0.666665 0.416856 0.607794 1 S S129 1 0.749781 0.541746 0.608778 1 S S130 1 0.832670 0.666428 0.611191 1 S S131 1 0.915542 0.790746 0.618497 1 S S132 1 0.000284 0.917809 0.618669 1 S S133 1 0.583333 0.041294 0.609539 1 S S134 1 0.666787 0.166579 0.608713 1 S S135 1 0.750152 0.291831 0.608124 1 S S136 1 0.833275 0.417008 0.608605 1 S S137 1 0.916081 0.542023 0.610964 1 S S138 1 -0.001425 0.666325 0.618634 1 S S139 1 0.750130 0.041523 0.610253 1 S S140 1 0.833661 0.166711 0.609105 1 S S141 1 0.916771 0.291930 0.608786 1 S S142 1 -0.000173 0.416832 0.610020 1 S S143 1 0.917217 0.041847 0.611324 1 S S144 1 0.000115 0.166967 0.609602 1