# generated using pymatgen data_PW48S95 _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 PW48S95 _chemical_formula_sum 'P1 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 P P1 1 0.083333 0.791673 0.388096 1 W W2 1 0.000152 0.750047 0.499715 1 W W3 1 0.083333 0.874891 0.499704 1 W W4 1 -0.000123 0.499481 0.499969 1 W W5 1 0.083333 0.624227 0.499714 1 W W6 1 0.166515 0.750047 0.499715 1 W W7 1 0.250781 0.875398 0.499723 1 W W8 1 -0.000077 0.250033 0.499992 1 W W9 1 0.083333 0.374767 0.499983 1 W W10 1 0.166790 0.499481 0.499969 1 W W11 1 0.250116 0.624544 0.500276 1 W W12 1 0.333801 0.750127 0.500282 1 W W13 1 0.417146 0.875182 0.499972 1 W W14 1 -0.000380 0.000325 0.500270 1 W W15 1 0.083333 0.125126 0.500117 1 W W16 1 0.166744 0.250033 0.499992 1 W W17 1 0.250066 0.374823 0.500006 1 W W18 1 0.333582 0.499691 0.500022 1 W W19 1 0.416745 0.624894 0.500116 1 W W20 1 0.500284 0.749961 0.500014 1 W W21 1 0.583333 0.875154 0.500029 1 W W22 1 0.167047 0.000325 0.500270 1 W W23 1 0.250183 0.125332 0.500025 1 W W24 1 0.333469 0.250073 0.499991 1 W W25 1 0.416782 0.374895 0.499988 1 W W26 1 0.500037 0.499867 0.499979 1 W W27 1 0.583333 0.624917 0.499969 1 W W28 1 0.666382 0.749961 0.500015 1 W W29 1 0.749520 0.875182 0.499972 1 W W30 1 0.333800 0.000372 0.499971 1 W W31 1 0.416850 0.125183 0.500014 1 W W32 1 0.500031 0.250048 0.500007 1 W W33 1 0.583333 0.374948 0.499996 1 W W34 1 0.666630 0.499867 0.499979 1 W W35 1 0.749922 0.624894 0.500116 1 W W36 1 0.832865 0.750127 0.500282 1 W W37 1 0.915885 0.875397 0.499723 1 W W38 1 0.500189 0.000200 0.499999 1 W W39 1 0.583333 0.125151 0.500014 1 W W40 1 0.666636 0.250049 0.500007 1 W W41 1 0.749885 0.374895 0.499988 1 W W42 1 0.833085 0.499691 0.500022 1 W W43 1 0.916551 0.624544 0.500276 1 W W44 1 0.666478 0.000200 0.499998 1 W W45 1 0.749817 0.125183 0.500014 1 W W46 1 0.833197 0.250073 0.499991 1 W W47 1 0.916601 0.374823 0.500006 1 W W48 1 0.832867 0.000372 0.499971 1 W W49 1 0.916483 0.125332 0.500025 1 S S50 1 0.167105 0.917056 0.389673 1 S S51 1 0.083333 0.540907 0.389195 1 S S52 1 0.166846 0.666143 0.389662 1 S S53 1 0.250574 0.791794 0.389687 1 S S54 1 0.334067 0.917067 0.389172 1 S S55 1 0.083333 0.291563 0.389158 1 S S56 1 0.166724 0.416248 0.389089 1 S S57 1 0.250174 0.541225 0.389417 1 S S58 1 0.333432 0.666591 0.389635 1 S S59 1 0.417101 0.791760 0.389410 1 S S60 1 0.500305 0.916906 0.389112 1 S S61 1 0.083333 0.041798 0.389633 1 S S62 1 0.166693 0.166768 0.389215 1 S S63 1 0.250093 0.291602 0.389110 1 S S64 1 0.333452 0.416449 0.389125 1 S S65 1 0.416773 0.541554 0.389206 1 S S66 1 0.500037 0.666581 0.389232 1 S S67 1 0.583333 0.791743 0.389116 1 S S68 1 0.666362 0.916906 0.389112 1 S S69 1 0.250355 0.042015 0.389423 1 S S70 1 0.333521 0.166847 0.389115 1 S S71 1 0.416756 0.291657 0.389060 1 S S72 1 0.500051 0.416571 0.389096 1 S S73 1 0.583333 0.541564 0.389178 1 S S74 1 0.666629 0.666581 0.389232 1 S S75 1 0.749565 0.791759 0.389410 1 S S76 1 0.832599 0.917067 0.389172 1 S S77 1 0.417043 0.041968 0.389094 1 S S78 1 0.500091 0.166796 0.389096 1 S S79 1 0.583333 0.291662 0.389114 1 S S80 1 0.666616 0.416571 0.389096 1 S S81 1 0.749894 0.541554 0.389206 1 S S82 1 0.833235 0.666591 0.389635 1 S S83 1 0.916092 0.791794 0.389687 1 S S84 1 -0.000439 0.917056 0.389673 1 S S85 1 0.583333 0.041865 0.389110 1 S S86 1 0.666575 0.166796 0.389096 1 S S87 1 0.749911 0.291657 0.389060 1 S S88 1 0.833214 0.416449 0.389125 1 S S89 1 0.916493 0.541225 0.389417 1 S S90 1 -0.000179 0.666143 0.389662 1 S S91 1 0.749624 0.041968 0.389094 1 S S92 1 0.833146 0.166847 0.389115 1 S S93 1 0.916574 0.291602 0.389110 1 S S94 1 -0.000057 0.416248 0.389089 1 S S95 1 0.916312 0.042015 0.389423 1 S S96 1 -0.000027 0.166768 0.389215 1 S S97 1 0.083333 0.791677 0.611003 1 S S98 1 0.167332 0.916846 0.610295 1 S S99 1 0.083333 0.541083 0.610520 1 S S100 1 0.166510 0.666064 0.610309 1 S S101 1 0.250476 0.792071 0.610292 1 S S102 1 0.333894 0.916978 0.610554 1 S S103 1 0.083333 0.291566 0.610840 1 S S104 1 0.166711 0.416289 0.610884 1 S S105 1 0.250115 0.541102 0.610683 1 S S106 1 0.333524 0.666541 0.610737 1 S S107 1 0.417184 0.791862 0.610684 1 S S108 1 0.500248 0.916904 0.610889 1 S S109 1 0.083333 0.041883 0.610733 1 S S110 1 0.166735 0.166816 0.610852 1 S S111 1 0.250085 0.291602 0.610874 1 S S112 1 0.333460 0.416432 0.610852 1 S S113 1 0.416799 0.541495 0.610856 1 S S114 1 0.500109 0.666580 0.610812 1 S S115 1 0.583333 0.791747 0.610866 1 S S116 1 0.666419 0.916904 0.610889 1 S S117 1 0.250499 0.042029 0.610673 1 S S118 1 0.333529 0.166860 0.610870 1 S S119 1 0.416754 0.291663 0.610907 1 S S120 1 0.500053 0.416573 0.610869 1 S S121 1 0.583333 0.541559 0.610794 1 S S122 1 0.666558 0.666579 0.610813 1 S S123 1 0.749482 0.791862 0.610684 1 S S124 1 0.832773 0.916978 0.610554 1 S S125 1 0.417002 0.041939 0.610892 1 S S126 1 0.500097 0.166794 0.610917 1 S S127 1 0.583333 0.291670 0.610876 1 S S128 1 0.666614 0.416573 0.610868 1 S S129 1 0.749867 0.541495 0.610856 1 S S130 1 0.833143 0.666541 0.610737 1 S S131 1 0.916191 0.792071 0.610292 1 S S132 1 -0.000666 0.916846 0.610295 1 S S133 1 0.583333 0.041867 0.610917 1 S S134 1 0.666570 0.166794 0.610917 1 S S135 1 0.749913 0.291663 0.610907 1 S S136 1 0.833207 0.416432 0.610852 1 S S137 1 0.916551 0.541102 0.610683 1 S S138 1 0.000157 0.666064 0.610309 1 S S139 1 0.749665 0.041939 0.610892 1 S S140 1 0.833138 0.166860 0.610870 1 S S141 1 0.916582 0.291602 0.610874 1 S S142 1 -0.000045 0.416289 0.610884 1 S S143 1 0.916168 0.042029 0.610673 1 S S144 1 -0.000068 0.166816 0.610852 1