#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'Sn96 O97 ' _cell_length_a 15.20384 _cell_length_b 15.20384 _cell_length_c 14.95266 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Sn1 1.0 0.998552 0.126392 0.075802 Biso 1.000000 Sn Sn2 1.0 0.000061 0.124915 0.410398 Biso 1.000000 Sn Sn3 1.0 0.000752 0.124172 0.744475 Biso 1.000000 Sn Sn4 1.0 0.000187 0.375002 0.076487 Biso 1.000000 Sn Sn5 1.0 0.999949 0.374990 0.410310 Biso 1.000000 Sn Sn6 1.0 0.001459 0.375000 0.745173 Biso 1.000000 Sn Sn7 1.0 0.998553 0.623606 0.075799 Biso 1.000000 Sn Sn8 1.0 0.000061 0.625082 0.410401 Biso 1.000000 Sn Sn9 1.0 0.000751 0.625829 0.744474 Biso 1.000000 Sn Sn10 1.0 0.999681 0.874999 0.076286 Biso 1.000000 Sn Sn11 1.0 0.999993 0.875001 0.410799 Biso 1.000000 Sn Sn12 1.0 0.000367 0.875001 0.743666 Biso 1.000000 Sn Sn13 1.0 0.249998 0.125055 0.076277 Biso 1.000000 Sn Sn14 1.0 0.250000 0.124924 0.410799 Biso 1.000000 Sn Sn15 1.0 0.250005 0.124352 0.743704 Biso 1.000000 Sn Sn16 1.0 0.249999 0.374999 0.076339 Biso 1.000000 Sn Sn17 1.0 0.250000 0.375000 0.410928 Biso 1.000000 Sn Sn18 1.0 0.250000 0.375000 0.745612 Biso 1.000000 Sn Sn19 1.0 0.249999 0.624944 0.076274 Biso 1.000000 Sn Sn20 1.0 0.250000 0.625078 0.410799 Biso 1.000000 Sn Sn21 1.0 0.250000 0.625649 0.743712 Biso 1.000000 Sn Sn22 1.0 0.250000 0.875000 0.076599 Biso 1.000000 Sn Sn23 1.0 0.249999 0.875005 0.410819 Biso 1.000000 Sn Sn24 1.0 0.250000 0.875001 0.742977 Biso 1.000000 Sn Sn25 1.0 0.501446 0.126382 0.075808 Biso 1.000000 Sn Sn26 1.0 0.499938 0.124916 0.410398 Biso 1.000000 Sn Sn27 1.0 0.499245 0.124177 0.744470 Biso 1.000000 Sn Sn28 1.0 0.499811 0.375000 0.076491 Biso 1.000000 Sn Sn29 1.0 0.500050 0.374997 0.410307 Biso 1.000000 Sn Sn30 1.0 0.498541 0.375000 0.745171 Biso 1.000000 Sn Sn31 1.0 0.501440 0.623616 0.075806 Biso 1.000000 Sn Sn32 1.0 0.499939 0.625086 0.410398 Biso 1.000000 Sn Sn33 1.0 0.499250 0.625827 0.744474 Biso 1.000000 Sn Sn34 1.0 0.500317 0.875000 0.076284 Biso 1.000000 Sn Sn35 1.0 0.500006 0.874999 0.410799 Biso 1.000000 Sn Sn36 1.0 0.499638 0.875002 0.743667 Biso 1.000000 Sn Sn37 1.0 0.749999 0.125001 0.076535 Biso 1.000000 Sn Sn38 1.0 0.749999 0.125278 0.410215 Biso 1.000000 Sn Sn39 1.0 0.749999 0.123825 0.745291 Biso 1.000000 Sn Sn40 1.0 0.749999 0.375000 0.075836 Biso 1.000000 Sn Sn41 1.0 0.750000 0.375000 0.409550 Biso 1.000000 Sn Sn42 1.0 0.750000 0.375001 0.721446 Biso 1.000000 Sn Sn43 1.0 0.750000 0.624999 0.076536 Biso 1.000000 Sn Sn44 1.0 0.750001 0.624721 0.410215 Biso 1.000000 Sn Sn45 1.0 0.750000 0.626181 0.745289 Biso 1.000000 Sn Sn46 1.0 0.750001 0.875000 0.076254 Biso 1.000000 Sn Sn47 1.0 0.750000 0.875000 0.410959 Biso 1.000000 Sn Sn48 1.0 0.750000 0.874998 0.745718 Biso 1.000000 Sn Sn49 1.0 0.125013 0.999942 0.256951 Biso 1.000000 Sn Sn50 1.0 0.124923 0.999982 0.589203 Biso 1.000000 Sn Sn51 1.0 0.124787 0.000082 0.923154 Biso 1.000000 Sn Sn52 1.0 0.125112 0.250019 0.256947 Biso 1.000000 Sn Sn53 1.0 0.125858 0.250226 0.590433 Biso 1.000000 Sn Sn54 1.0 0.124225 0.249944 0.923508 Biso 1.000000 Sn Sn55 1.0 0.125109 0.499980 0.256950 Biso 1.000000 Sn Sn56 1.0 0.125857 0.499772 0.590434 Biso 1.000000 Sn Sn57 1.0 0.124224 0.500055 0.923507 Biso 1.000000 Sn Sn58 1.0 0.125014 0.750059 0.256952 Biso 1.000000 Sn Sn59 1.0 0.124924 0.750017 0.589204 Biso 1.000000 Sn Sn60 1.0 0.124787 0.749918 0.923153 Biso 1.000000 Sn Sn61 1.0 0.374987 0.999941 0.256952 Biso 1.000000 Sn Sn62 1.0 0.375087 0.999973 0.589201 Biso 1.000000 Sn Sn63 1.0 0.375211 0.000081 0.923152 Biso 1.000000 Sn Sn64 1.0 0.374887 0.250019 0.256947 Biso 1.000000 Sn Sn65 1.0 0.374145 0.250226 0.590427 Biso 1.000000 Sn Sn66 1.0 0.375783 0.249935 0.923516 Biso 1.000000 Sn Sn67 1.0 0.374888 0.499982 0.256948 Biso 1.000000 Sn Sn68 1.0 0.374143 0.499772 0.590433 Biso 1.000000 Sn Sn69 1.0 0.375775 0.500055 0.923508 Biso 1.000000 Sn Sn70 1.0 0.374986 0.750059 0.256953 Biso 1.000000 Sn Sn71 1.0 0.375077 0.750016 0.589204 Biso 1.000000 Sn Sn72 1.0 0.375209 0.749918 0.923151 Biso 1.000000 Sn Sn73 1.0 0.625071 0.999932 0.256951 Biso 1.000000 Sn Sn74 1.0 0.625464 0.999279 0.590464 Biso 1.000000 Sn Sn75 1.0 0.625063 0.000943 0.923482 Biso 1.000000 Sn Sn76 1.0 0.624760 0.249919 0.256341 Biso 1.000000 Sn Sn77 1.0 0.621292 0.246389 0.588146 Biso 1.000000 Sn Sn78 1.0 0.628792 0.253876 0.919528 Biso 1.000000 Sn Sn79 1.0 0.624759 0.500083 0.256342 Biso 1.000000 Sn Sn80 1.0 0.621290 0.503618 0.588152 Biso 1.000000 Sn Sn81 1.0 0.628782 0.496124 0.919533 Biso 1.000000 Sn Sn82 1.0 0.625078 0.750071 0.256951 Biso 1.000000 Sn Sn83 1.0 0.625454 0.750732 0.590461 Biso 1.000000 Sn Sn84 1.0 0.625061 0.749057 0.923484 Biso 1.000000 Sn Sn85 1.0 0.874928 0.999932 0.256951 Biso 1.000000 Sn Sn86 1.0 0.874540 0.999276 0.590464 Biso 1.000000 Sn Sn87 1.0 0.874939 0.000943 0.923482 Biso 1.000000 Sn Sn88 1.0 0.875239 0.249918 0.256341 Biso 1.000000 Sn Sn89 1.0 0.878714 0.246388 0.588155 Biso 1.000000 Sn Sn90 1.0 0.871209 0.253876 0.919527 Biso 1.000000 Sn Sn91 1.0 0.875243 0.500081 0.256344 Biso 1.000000 Sn Sn92 1.0 0.878711 0.503617 0.588154 Biso 1.000000 Sn Sn93 1.0 0.871204 0.496122 0.919525 Biso 1.000000 Sn Sn94 1.0 0.874930 0.750069 0.256951 Biso 1.000000 Sn Sn95 1.0 0.874544 0.750730 0.590462 Biso 1.000000 Sn Sn96 1.0 0.874938 0.749055 0.923481 Biso 1.000000 Sn O1 1.0 0.124958 0.124769 0.999451 Biso 1.000000 O O2 1.0 0.124911 0.124961 0.334155 Biso 1.000000 O O3 1.0 0.124912 0.125113 0.666403 Biso 1.000000 O O4 1.0 0.125832 0.375000 0.999570 Biso 1.000000 O O5 1.0 0.124894 0.374998 0.334295 Biso 1.000000 O O6 1.0 0.125121 0.374999 0.668375 Biso 1.000000 O O7 1.0 0.124959 0.625231 0.999449 Biso 1.000000 O O8 1.0 0.124909 0.625039 0.334154 Biso 1.000000 O O9 1.0 0.124914 0.624885 0.666405 Biso 1.000000 O O10 1.0 0.124937 0.875000 0.999887 Biso 1.000000 O O11 1.0 0.124903 0.875001 0.334154 Biso 1.000000 O O12 1.0 0.124830 0.875000 0.665964 Biso 1.000000 O O13 1.0 0.375041 0.124766 0.999456 Biso 1.000000 O O14 1.0 0.375089 0.124960 0.334154 Biso 1.000000 O O15 1.0 0.375090 0.125114 0.666397 Biso 1.000000 O O16 1.0 0.374169 0.375000 0.999574 Biso 1.000000 O O17 1.0 0.375105 0.375000 0.334293 Biso 1.000000 O O18 1.0 0.374879 0.374999 0.668375 Biso 1.000000 O O19 1.0 0.375039 0.625230 0.999448 Biso 1.000000 O O20 1.0 0.375089 0.625040 0.334154 Biso 1.000000 O O21 1.0 0.375087 0.624885 0.666405 Biso 1.000000 O O22 1.0 0.375061 0.875000 0.999885 Biso 1.000000 O O23 1.0 0.375096 0.875001 0.334154 Biso 1.000000 O O24 1.0 0.375172 0.874998 0.665964 Biso 1.000000 O O25 1.0 0.625778 0.124415 0.000005 Biso 1.000000 O O26 1.0 0.624993 0.125143 0.333882 Biso 1.000000 O O27 1.0 0.625583 0.125247 0.667045 Biso 1.000000 O O28 1.0 0.624193 0.375000 0.000389 Biso 1.000000 O O29 1.0 0.624972 0.375000 0.333527 Biso 1.000000 O O30 1.0 0.626031 0.375000 0.665268 Biso 1.000000 O O31 1.0 0.625775 0.625584 0.000010 Biso 1.000000 O O32 1.0 0.624998 0.624861 0.333883 Biso 1.000000 O O33 1.0 0.625581 0.624759 0.667048 Biso 1.000000 O O34 1.0 0.624722 0.874999 0.999490 Biso 1.000000 O O35 1.0 0.625063 0.874999 0.334192 Biso 1.000000 O O36 1.0 0.625436 0.875002 0.667450 Biso 1.000000 O O37 1.0 0.874221 0.124419 0.000004 Biso 1.000000 O O38 1.0 0.875002 0.125140 0.333884 Biso 1.000000 O O39 1.0 0.874417 0.125243 0.667051 Biso 1.000000 O O40 1.0 0.875804 0.375000 0.000387 Biso 1.000000 O O41 1.0 0.875027 0.374997 0.333532 Biso 1.000000 O O42 1.0 0.873969 0.375001 0.665271 Biso 1.000000 O O43 1.0 0.874221 0.625581 0.000002 Biso 1.000000 O O44 1.0 0.875008 0.624857 0.333883 Biso 1.000000 O O45 1.0 0.874418 0.624759 0.667051 Biso 1.000000 O O46 1.0 0.875278 0.874999 0.999487 Biso 1.000000 O O47 1.0 0.874938 0.875002 0.334190 Biso 1.000000 O O48 1.0 0.874564 0.875002 0.667450 Biso 1.000000 O O49 1.0 0.000010 0.000072 0.999506 Biso 1.000000 O O50 1.0 0.999947 0.000074 0.334230 Biso 1.000000 O O51 1.0 0.999637 0.000050 0.666278 Biso 1.000000 O O52 1.0 0.000698 0.250661 0.999977 Biso 1.000000 O O53 1.0 0.000019 0.250008 0.334019 Biso 1.000000 O O54 1.0 0.999959 0.250590 0.666952 Biso 1.000000 O O55 1.0 0.000700 0.499339 0.999976 Biso 1.000000 O O56 1.0 0.000017 0.499983 0.334033 Biso 1.000000 O O57 1.0 0.999960 0.499410 0.666952 Biso 1.000000 O O58 1.0 0.000013 0.749925 0.999500 Biso 1.000000 O O59 1.0 0.999947 0.749928 0.334230 Biso 1.000000 O O60 1.0 0.999638 0.749952 0.666278 Biso 1.000000 O O61 1.0 0.249999 0.999830 0.999734 Biso 1.000000 O O62 1.0 0.250000 0.000009 0.334164 Biso 1.000000 O O63 1.0 0.250003 0.999978 0.665737 Biso 1.000000 O O64 1.0 0.250001 0.249584 0.999741 Biso 1.000000 O O65 1.0 0.250001 0.249973 0.334325 Biso 1.000000 O O66 1.0 0.250002 0.250119 0.667612 Biso 1.000000 O O67 1.0 0.249999 0.500414 0.999736 Biso 1.000000 O O68 1.0 0.249999 0.500026 0.334325 Biso 1.000000 O O69 1.0 0.250000 0.499881 0.667619 Biso 1.000000 O O70 1.0 0.250000 0.750170 0.999734 Biso 1.000000 O O71 1.0 0.249999 0.749993 0.334165 Biso 1.000000 O O72 1.0 0.250000 0.750020 0.665749 Biso 1.000000 O O73 1.0 0.499987 0.000072 0.999500 Biso 1.000000 O O74 1.0 0.500054 0.000073 0.334230 Biso 1.000000 O O75 1.0 0.500366 0.000050 0.666279 Biso 1.000000 O O76 1.0 0.499303 0.250658 0.999989 Biso 1.000000 O O77 1.0 0.499979 0.250009 0.334020 Biso 1.000000 O O78 1.0 0.500043 0.250592 0.666944 Biso 1.000000 O O79 1.0 0.499300 0.499341 0.999981 Biso 1.000000 O O80 1.0 0.499981 0.499989 0.334026 Biso 1.000000 O O81 1.0 0.500041 0.499409 0.666950 Biso 1.000000 O O82 1.0 0.499984 0.749926 0.999500 Biso 1.000000 O O83 1.0 0.500054 0.749927 0.334228 Biso 1.000000 O O84 1.0 0.500363 0.749951 0.666279 Biso 1.000000 O O85 1.0 0.750001 0.999343 0.999695 Biso 1.000000 O O86 1.0 0.749996 0.000217 0.334459 Biso 1.000000 O O87 1.0 0.750002 0.000167 0.668762 Biso 1.000000 O O88 1.0 0.749999 0.249413 0.000293 Biso 1.000000 O O89 1.0 0.749999 0.250166 0.333380 Biso 1.000000 O O90 1.0 0.750001 0.251123 0.665090 Biso 1.000000 O O91 1.0 0.749998 0.500588 0.000293 Biso 1.000000 O O92 1.0 0.750000 0.499834 0.333379 Biso 1.000000 O O93 1.0 0.750000 0.498880 0.665091 Biso 1.000000 O O94 1.0 0.750000 0.750656 0.999695 Biso 1.000000 O O95 1.0 0.750006 0.749783 0.334460 Biso 1.000000 O O96 1.0 0.749999 0.749837 0.668759 Biso 1.000000 O O97 1.0 0.750001 0.375000 0.849532 Biso 1.000000 O