# generated using pymatgen data_W49S95 _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 W49S95 _chemical_formula_sum 'W49 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 W W1 1 0.001050 0.750479 0.511388 1 W W2 1 0.083333 0.874070 0.511485 1 W W3 1 -0.000241 0.499747 0.500219 1 W W4 1 0.083333 0.623798 0.505125 1 W W5 1 0.165617 0.750479 0.511388 1 W W6 1 0.251166 0.875567 0.504811 1 W W7 1 0.000038 0.250052 0.498394 1 W W8 1 0.083333 0.375024 0.498784 1 W W9 1 0.166908 0.499747 0.500219 1 W W10 1 0.249611 0.625185 0.501993 1 W W11 1 0.332918 0.750141 0.501696 1 W W12 1 0.417051 0.874834 0.499709 1 W W13 1 -0.000013 -0.000347 0.502110 1 W W14 1 0.083333 0.124869 0.499635 1 W W15 1 0.166630 0.250052 0.498394 1 W W16 1 0.250090 0.375034 0.498259 1 W W17 1 0.333392 0.500127 0.498716 1 W W18 1 0.416483 0.625071 0.499145 1 W W19 1 0.499973 0.749768 0.498517 1 W W20 1 0.583333 0.874726 0.498269 1 W W21 1 0.166680 -0.000346 0.502110 1 W W22 1 0.249900 0.125046 0.498888 1 W W23 1 0.333300 0.250049 0.497729 1 W W24 1 0.416668 0.375128 0.497522 1 W W25 1 0.499998 0.500133 0.497817 1 W W26 1 0.583333 0.624939 0.498134 1 W W27 1 0.666694 0.749768 0.498517 1 W W28 1 0.749615 0.874834 0.499710 1 W W29 1 0.333506 0.000285 0.499906 1 W W30 1 0.416641 0.125064 0.497979 1 W W31 1 0.499987 0.250073 0.497260 1 W W32 1 0.583333 0.375147 0.497247 1 W W33 1 0.666668 0.500133 0.497817 1 W W34 1 0.750182 0.625072 0.499144 1 W W35 1 0.833749 0.750141 0.501696 1 W W36 1 0.915500 0.875567 0.504811 1 W W37 1 0.500043 -0.000120 0.498331 1 W W38 1 0.583333 0.124947 0.497592 1 W W39 1 0.666679 0.250073 0.497260 1 W W40 1 0.749999 0.375128 0.497522 1 W W41 1 0.833275 0.500127 0.498716 1 W W42 1 0.917056 0.625185 0.501993 1 W W43 1 0.666624 -0.000120 0.498332 1 W W44 1 0.750025 0.125063 0.497978 1 W W45 1 0.833368 0.250049 0.497728 1 W W46 1 0.916576 0.375035 0.498258 1 W W47 1 0.833161 0.000284 0.499905 1 W W48 1 0.916767 0.125046 0.498887 1 W W49 1 0.083333 0.791814 0.388874 1 S S50 1 0.165944 0.913872 0.394209 1 S S51 1 0.083333 0.542146 0.391096 1 S S52 1 0.164069 0.668552 0.394282 1 S S53 1 0.246597 0.792594 0.393991 1 S S54 1 0.332798 0.916400 0.390688 1 S S55 1 0.083334 0.291825 0.387726 1 S S56 1 0.166573 0.417079 0.388219 1 S S57 1 0.249416 0.542641 0.389536 1 S S58 1 0.332132 0.667162 0.390128 1 S S59 1 0.415474 0.791425 0.389119 1 S S60 1 0.499730 0.916317 0.387826 1 S S61 1 0.083334 0.040620 0.390527 1 S S62 1 0.166357 0.166324 0.388203 1 S S63 1 0.249767 0.291749 0.387330 1 S S64 1 0.333075 0.417094 0.387366 1 S S65 1 0.416271 0.542094 0.387705 1 S S66 1 0.499562 0.666576 0.387686 1 S S67 1 0.583333 0.791347 0.387518 1 S S68 1 0.666936 0.916317 0.387825 1 S S69 1 0.249210 0.040854 0.389548 1 S S70 1 0.332942 0.166402 0.387420 1 S S71 1 0.416463 0.291747 0.386773 1 S S72 1 0.499880 0.416959 0.386763 1 S S73 1 0.583334 0.541865 0.387050 1 S S74 1 0.667104 0.666576 0.387685 1 S S75 1 0.751193 0.791426 0.389119 1 S S76 1 0.833870 0.916400 0.390686 1 S S77 1 0.416302 0.041378 0.387874 1 S S78 1 0.499866 0.166494 0.386887 1 S S79 1 0.583333 0.291749 0.386552 1 S S80 1 0.666786 0.416959 0.386763 1 S S81 1 0.750395 0.542094 0.387705 1 S S82 1 0.834534 0.667162 0.390128 1 S S83 1 0.920070 0.792593 0.393991 1 S S84 1 0.000723 0.913872 0.394209 1 S S85 1 0.583333 0.041293 0.387294 1 S S86 1 0.666801 0.166494 0.386887 1 S S87 1 0.750204 0.291747 0.386773 1 S S88 1 0.833591 0.417094 0.387367 1 S S89 1 0.917250 0.542641 0.389537 1 S S90 1 0.002597 0.668552 0.394282 1 S S91 1 0.750365 0.041378 0.387874 1 S S92 1 0.833725 0.166402 0.387420 1 S S93 1 0.916900 0.291749 0.387330 1 S S94 1 0.000094 0.417079 0.388219 1 S S95 1 0.917457 0.040853 0.389547 1 S S96 1 0.000309 0.166325 0.388202 1 S S97 1 0.083333 0.791652 0.627192 1 S S98 1 0.169819 0.918170 0.616710 1 S S99 1 0.083333 0.539101 0.612496 1 S S100 1 0.166696 0.663603 0.616776 1 S S101 1 0.253114 0.793160 0.616491 1 S S102 1 0.335967 0.917867 0.612035 1 S S103 1 0.083333 0.291600 0.609223 1 S S104 1 0.166992 0.415910 0.609868 1 S S105 1 0.250732 0.540920 0.610924 1 S S106 1 0.333965 0.666404 0.611475 1 S S107 1 0.417751 0.791441 0.610507 1 S S108 1 0.500739 0.916717 0.609514 1 S S109 1 0.083333 0.042231 0.611828 1 S S110 1 0.166803 0.167022 0.609688 1 S S111 1 0.250233 0.291636 0.608793 1 S S112 1 0.333659 0.416483 0.608850 1 S S113 1 0.417018 0.541473 0.609302 1 S S114 1 0.500300 0.666485 0.609316 1 S S115 1 0.583333 0.791434 0.609116 1 S S116 1 0.665926 0.916716 0.609514 1 S S117 1 0.250569 0.042533 0.610877 1 S S118 1 0.333578 0.166970 0.608870 1 S S119 1 0.416813 0.291747 0.608137 1 S S120 1 0.500107 0.416651 0.608189 1 S S121 1 0.583334 0.541569 0.608680 1 S S122 1 0.666367 0.666486 0.609316 1 S S123 1 0.748915 0.791441 0.610507 1 S S124 1 0.830700 0.917867 0.612035 1 S S125 1 0.417380 0.042223 0.609477 1 S S126 1 0.500144 0.166893 0.608244 1 S S127 1 0.583333 0.291784 0.607841 1 S S128 1 0.666560 0.416651 0.608189 1 S S129 1 0.749649 0.541473 0.609301 1 S S130 1 0.832702 0.666404 0.611474 1 S S131 1 0.913553 0.793159 0.616492 1 S S132 1 -0.003152 0.918170 0.616710 1 S S133 1 0.583334 0.041818 0.608760 1 S S134 1 0.666523 0.166893 0.608244 1 S S135 1 0.749853 0.291746 0.608137 1 S S136 1 0.833008 0.416483 0.608850 1 S S137 1 0.915935 0.540920 0.610924 1 S S138 1 -0.000030 0.663602 0.616776 1 S S139 1 0.749287 0.042222 0.609476 1 S S140 1 0.833089 0.166969 0.608869 1 S S141 1 0.916434 0.291636 0.608792 1 S S142 1 -0.000326 0.415910 0.609868 1 S S143 1 0.916098 0.042533 0.610877 1 S S144 1 -0.000136 0.167021 0.609687 1