# generated using pymatgen data_NiW48S95 _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 NiW48S95 _chemical_formula_sum 'Ni1 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 Ni Ni1 1 0.083333 0.791671 0.384168 1 W W2 1 0.000563 0.750299 0.505591 1 W W3 1 0.083333 0.874457 0.505582 1 W W4 1 -0.000074 0.500350 0.500067 1 W W5 1 0.083333 0.625862 0.502517 1 W W6 1 0.166103 0.750299 0.505591 1 W W7 1 0.249207 0.874601 0.502399 1 W W8 1 0.000027 0.250000 0.499077 1 W W9 1 0.083333 0.375104 0.499284 1 W W10 1 0.166740 0.500350 0.500067 1 W W11 1 0.249470 0.625532 0.500611 1 W W12 1 0.332591 0.750141 0.500431 1 W W13 1 0.416420 0.874790 0.499759 1 W W14 1 0.000238 -0.000650 0.500607 1 W W15 1 0.083333 0.124876 0.499375 1 W W16 1 0.166640 0.250001 0.499077 1 W W17 1 0.250001 0.375148 0.499243 1 W W18 1 0.333178 0.500141 0.499376 1 W W19 1 0.416559 0.625071 0.499162 1 W W20 1 0.499870 0.750031 0.498836 1 W W21 1 0.583333 0.874908 0.498939 1 W W22 1 0.166429 -0.000650 0.500607 1 W W23 1 0.249984 0.124818 0.499358 1 W W24 1 0.333284 0.249928 0.499267 1 W W25 1 0.416615 0.375068 0.499320 1 W W26 1 0.499978 0.500070 0.499021 1 W W27 1 0.583333 0.624990 0.498643 1 W W28 1 0.666797 0.750031 0.498836 1 W W29 1 0.750246 0.874790 0.499759 1 W W30 1 0.333025 -0.000115 0.500003 1 W W31 1 0.416552 0.124900 0.499439 1 W W32 1 0.500044 0.249990 0.499562 1 W W33 1 0.583333 0.374956 0.499385 1 W W34 1 0.666689 0.500069 0.499022 1 W W35 1 0.750108 0.625071 0.499162 1 W W36 1 0.834075 0.750141 0.500431 1 W W37 1 0.917460 0.874601 0.502399 1 W W38 1 0.499988 -0.000099 0.499376 1 W W39 1 0.583333 0.124917 0.499504 1 W W40 1 0.666623 0.249990 0.499562 1 W W41 1 0.750051 0.375068 0.499320 1 W W42 1 0.833488 0.500141 0.499376 1 W W43 1 0.917196 0.625532 0.500611 1 W W44 1 0.666678 -0.000099 0.499376 1 W W45 1 0.750115 0.124900 0.499439 1 W W46 1 0.833382 0.249928 0.499267 1 W W47 1 0.916665 0.375148 0.499243 1 W W48 1 0.833642 -0.000115 0.500003 1 W W49 1 0.916683 0.124817 0.499359 1 S S50 1 0.165211 0.914111 0.391825 1 S S51 1 0.083333 0.542837 0.390427 1 S S52 1 0.164807 0.669066 0.391856 1 S S53 1 0.246670 0.791877 0.391790 1 S S54 1 0.332182 0.916144 0.390235 1 S S55 1 0.083333 0.291782 0.388388 1 S S56 1 0.166614 0.417160 0.388854 1 S S57 1 0.249585 0.542434 0.389299 1 S S58 1 0.332631 0.666968 0.389401 1 S S59 1 0.415669 0.791623 0.388942 1 S S60 1 0.499598 0.916548 0.388658 1 S S61 1 0.083333 0.041009 0.389525 1 S S62 1 0.166670 0.166445 0.388542 1 S S63 1 0.250044 0.291743 0.388496 1 S S64 1 0.333295 0.416837 0.388570 1 S S65 1 0.416422 0.541740 0.388459 1 S S66 1 0.499744 0.666706 0.388116 1 S S67 1 0.583333 0.791670 0.388078 1 S S68 1 0.667069 0.916547 0.388658 1 S S69 1 0.249481 0.040975 0.389257 1 S S70 1 0.333282 0.166499 0.388593 1 S S71 1 0.416725 0.291619 0.388742 1 S S72 1 0.499994 0.416588 0.388573 1 S S73 1 0.583333 0.541576 0.388114 1 S S74 1 0.666922 0.666706 0.388116 1 S S75 1 0.750998 0.791623 0.388942 1 S S76 1 0.834484 0.916144 0.390235 1 S S77 1 0.416327 0.041417 0.388938 1 S S78 1 0.499965 0.166612 0.388849 1 S S79 1 0.583333 0.291586 0.388777 1 S S80 1 0.666673 0.416587 0.388573 1 S S81 1 0.750245 0.541740 0.388459 1 S S82 1 0.834036 0.666968 0.389401 1 S S83 1 0.919997 0.791877 0.391790 1 S S84 1 0.001455 0.914111 0.391825 1 S S85 1 0.583333 0.041615 0.388672 1 S S86 1 0.666702 0.166612 0.388849 1 S S87 1 0.749942 0.291619 0.388742 1 S S88 1 0.833372 0.416837 0.388570 1 S S89 1 0.917082 0.542434 0.389299 1 S S90 1 0.001860 0.669066 0.391856 1 S S91 1 0.750340 0.041417 0.388938 1 S S92 1 0.833385 0.166499 0.388593 1 S S93 1 0.916622 0.291743 0.388496 1 S S94 1 0.000053 0.417159 0.388853 1 S S95 1 0.917186 0.040975 0.389257 1 S S96 1 -0.000004 0.166445 0.388543 1 S S97 1 0.083333 0.791686 0.615976 1 S S98 1 0.166764 0.917180 0.614140 1 S S99 1 0.083333 0.541308 0.611346 1 S S100 1 0.167168 0.666385 0.614191 1 S S101 1 0.250629 0.791464 0.614087 1 S S102 1 0.333802 0.916814 0.611203 1 S S103 1 0.083333 0.291652 0.609791 1 S S104 1 0.166695 0.416605 0.610151 1 S S105 1 0.250250 0.541750 0.610609 1 S S106 1 0.333592 0.666613 0.610486 1 S S107 1 0.416884 0.791440 0.610204 1 S S108 1 0.500154 0.916522 0.609957 1 S S109 1 0.083333 0.041826 0.610616 1 S S110 1 0.166679 0.166708 0.609870 1 S S111 1 0.249957 0.291699 0.609818 1 S S112 1 0.333323 0.416741 0.610037 1 S S113 1 0.416733 0.541719 0.609832 1 S S114 1 0.500129 0.666689 0.609462 1 S S115 1 0.583333 0.791541 0.609485 1 S S116 1 0.666513 0.916523 0.609957 1 S S117 1 0.249873 0.041798 0.610541 1 S S118 1 0.333251 0.166651 0.610082 1 S S119 1 0.416567 0.291682 0.610086 1 S S120 1 0.499988 0.416785 0.609946 1 S S121 1 0.583333 0.541788 0.609592 1 S S122 1 0.666537 0.666689 0.609462 1 S S123 1 0.749783 0.791440 0.610204 1 S S124 1 0.832864 0.916814 0.611203 1 S S125 1 0.416751 0.041629 0.610247 1 S S126 1 0.499941 0.166586 0.610211 1 S S127 1 0.583333 0.291701 0.610343 1 S S128 1 0.666679 0.416785 0.609946 1 S S129 1 0.749934 0.541719 0.609832 1 S S130 1 0.833075 0.666612 0.610486 1 S S131 1 0.916037 0.791463 0.614087 1 S S132 1 -0.000098 0.917180 0.614140 1 S S133 1 0.583333 0.041548 0.610144 1 S S134 1 0.666726 0.166586 0.610211 1 S S135 1 0.750099 0.291682 0.610086 1 S S136 1 0.833343 0.416741 0.610037 1 S S137 1 0.916416 0.541750 0.610608 1 S S138 1 -0.000501 0.666385 0.614191 1 S S139 1 0.749916 0.041630 0.610246 1 S S140 1 0.833416 0.166651 0.610082 1 S S141 1 0.916710 0.291699 0.609818 1 S S142 1 -0.000028 0.416605 0.610151 1 S S143 1 0.916793 0.041798 0.610541 1 S S144 1 -0.000012 0.166708 0.609870 1