data_global _chemical_name_mineral 'Spryite' loop_ _publ_author_name 'Bindi L' 'Morana M' _journal_name_full 'Minerals' _journal_volume 11 _journal_year 2021 _journal_page_first _journal_page_last 286 _publ_section_title ; Twinning, superstructure and chemical ordering in spryite, Ag8(As3+0.50As5+0.50)S6, at ultra-low temperature: An X-ray single-crystal study Note: T = 30 K ; _database_code_amcsd 0020943 _chemical_compound_source 'Uchucchacua, Oyon district, Catajambo, Lima Department, Peru' _chemical_formula_sum 'Ag24 As2 Ge S18' _cell_length_a 14.866 _cell_length_b 22.240 _cell_length_c 10.3940 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3436.463 _exptl_crystal_density_diffrn 6.549 _symmetry_space_group_name_H-M 'P n a 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,1/2+z' '-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ag1A 0.12570 0.07361 0.37420 0.03830 Ag1B 0.12690 0.40562 0.37640 0.03590 Ag1C 0.12690 0.73410 0.37390 0.03930 Ag2A 0.06183 0.07485 0.83671 0.02599 Ag2B 0.05993 0.40511 0.83817 0.02494 Ag2C 0.06321 0.73552 0.83630 0.02402 Ag3A 0.43197 0.02050 0.01921 0.03304 Ag3B 0.43246 0.35041 0.01990 0.02850 Ag3C 0.43262 0.68067 0.01956 0.03866 Ag4A 0.27680 0.16620 0.08340 0.02900 Ag4B 0.27687 0.50675 0.08245 0.02860 Ag4C 0.27700 0.83640 0.08190 0.03910 Ag5A 0.41845 0.03021 0.69619 0.03584 Ag5B 0.41848 0.36017 0.69717 0.03396 Ag5C 0.41868 0.70034 0.69693 0.02805 Ag6A 0.27281 0.12823 0.68399 0.02865 Ag6B 0.27274 0.46785 0.68435 0.03504 Ag6C 0.27304 0.79812 0.68428 0.02883 Ag7A 0.01698 0.00450 0.60282 0.03870 Ag7B 0.01750 0.33390 0.60210 0.02490 Ag7C 0.01680 0.66390 0.60360 0.03510 Ag8A 0.25877 0.04283 0.90577 0.03030 Ag8B 0.25881 0.37291 0.90561 0.03138 Ag8C 0.25860 0.70268 0.90549 0.02573 As5 0.37565 0.07852 0.34985 0.02252 Ge4+ 0.37583 0.40121 0.34959 0.01968 As3 0.37990 0.78942 0.29965 0.02286 S1A 0.12270 0.16440 0.97630 0.03000 S1B 0.12244 0.50460 0.97700 0.03700 S1C 0.12210 0.83410 0.97740 0.04600 S2A -0.00394 0.09037 0.23150 0.03880 S2B -0.00418 0.42044 0.23160 0.03800 S2C -0.00434 0.75029 0.23130 0.03580 S3A 0.37300 0.15601 0.47940 0.03620 S3B 0.37279 0.48499 0.47910 0.03790 S3C 0.37272 0.81480 0.47880 0.03270 S4A 0.25826 0.07751 0.23060 0.03800 S4B 0.25859 0.40740 0.23000 0.04020 S4C 0.25859 0.73719 0.23060 0.04070 S5A 0.38610 0.10540 0.86630 0.03340 S5B 0.38670 0.43570 0.86910 0.03220 S5C 0.38550 0.76310 0.87900 0.03980 S6A 0.12309 0.08887 0.61170 0.03200 S6B 0.12280 0.42869 0.61170 0.03510 S6C 0.12278 0.75866 0.61120 0.03370 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1A 0.03860 0.03690 0.03950 -0.00100 0.00170 0.00110 Ag1B 0.03640 0.03500 0.03640 -0.00020 0.00090 0.00040 Ag1C 0.04020 0.03850 0.03920 0.00120 0.00550 -0.00120 Ag2A 0.02620 0.02600 0.02570 0.00011 0.00011 0.00020 Ag2B 0.02500 0.02520 0.02460 -0.00010 -0.00013 0.00006 Ag2C 0.02390 0.02410 0.02400 0.00026 -0.00013 0.00014 Ag3A 0.03330 0.03310 0.03280 0.00012 -0.00010 -0.00020 Ag3B 0.02880 0.02850 0.02820 0.00020 -0.00015 -0.00010 Ag3C 0.03910 0.03870 0.03820 0.00000 0.00010 0.00000 Ag4A 0.02860 0.02890 0.02950 0.00010 -0.00040 -0.00060 Ag4B 0.02880 0.02830 0.02850 0.00000 0.00011 -0.00050 Ag4C 0.03950 0.04000 0.03800 -0.00030 0.00060 -0.00020 Ag5A 0.03610 0.03600 0.03540 -0.00010 0.00000 0.00000 Ag5B 0.03400 0.03420 0.03360 0.00000 0.00010 0.00000 Ag5C 0.02830 0.02830 0.02750 -0.00003 0.00000 -0.00010 Ag6A 0.02890 0.02880 0.02830 -0.00004 0.00010 0.00010 Ag6B 0.03530 0.03510 0.03480 0.00010 0.00000 0.00020 Ag6C 0.02890 0.02890 0.02870 -0.00010 -0.00020 0.00000 Ag7A 0.04010 0.03600 0.04000 0.00010 0.00003 -0.00030 Ag7B 0.02510 0.02610 0.02340 0.00000 0.00010 0.00020 Ag7C 0.03510 0.03380 0.03600 -0.00040 0.00000 0.00070 Ag8A 0.03060 0.03050 0.02980 0.00009 0.00000 0.00010 Ag8B 0.03140 0.03160 0.03110 0.00010 0.00020 -0.00010 Ag8C 0.02580 0.02580 0.02560 0.00000 0.00000 0.00010 As5 0.02300 0.02240 0.02220 0.00017 0.00010 0.00010 Ge4+ 0.02010 0.01970 0.01930 -0.00010 -0.00010 0.00000 As3 0.02310 0.02330 0.02220 0.00002 0.00010 0.00010 S1A 0.03300 0.03500 0.02300 -0.00200 0.00300 0.00000 S1B 0.03990 0.03200 0.03970 -0.00030 -0.00020 0.00030 S1C 0.03900 0.04200 0.05600 -0.00200 -0.00400 0.00100 S2A 0.03880 0.03880 0.03870 0.00000 -0.00070 0.00010 S2B 0.03810 0.03860 0.03750 0.00000 -0.00070 0.00000 S2C 0.03670 0.03540 0.03540 0.00010 0.00030 0.00050 S3A 0.03620 0.03660 0.03570 -0.00010 0.00000 -0.00070 S3B 0.03840 0.03810 0.03730 -0.00010 0.00010 -0.00010 S3C 0.03250 0.03320 0.03230 0.00020 -0.00030 -0.00010 S4A 0.03720 0.03790 0.03910 -0.00020 0.00090 0.00020 S4B 0.03900 0.04020 0.04150 -0.00060 0.00070 0.00010 S4C 0.04060 0.04010 0.04120 -0.00020 0.00050 0.00010 S5A 0.03400 0.03200 0.03500 -0.00010 -0.00140 -0.00050 S5B 0.03100 0.02800 0.03700 -0.00240 -0.00300 -0.00300 S5C 0.03700 0.03400 0.04900 0.00400 -0.01500 0.00190 S6A 0.03210 0.03170 0.03220 0.00000 0.00020 -0.00070 S6B 0.03490 0.03460 0.03580 0.00030 -0.00010 0.00030 S6C 0.03430 0.03310 0.03360 0.00000 0.00040 -0.00030