data_global _chemical_name_mineral 'Polybasite' loop_ _publ_author_name 'Evain M' 'Bindi L' 'Menchetti S' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 62 _journal_year 2006 _journal_page_first 447 _journal_page_last 456 _publ_section_title ; Structural compexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11 Sample: T = 100 K Sample: polytype 222 Note: used to be called polybasite-222, now called polybasite-M2a2b2c ; _database_code_amcsd 0009937 _chemical_compound_source 'Hidalgo, Mexico' _chemical_formula_sum 'Sb4 Ag29.629 Cu2.371 S22' _cell_length_a 26.188 _cell_length_b 15.1199 _cell_length_c 23.784 _cell_angle_alpha 90 _cell_angle_beta 90.0 _cell_angle_gamma 90 _cell_volume 9417.511 _exptl_crystal_density_diffrn 6.403 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Sb1 0.16691 0.24468 0.04317 1.00000 0.00956 Sb2 0.16495 0.75956 0.04531 1.00000 0.00994 Sb3 0.42279 -0.00463 0.04458 1.00000 0.00930 Sb4 0.41010 0.50144 0.04556 1.00000 0.00909 Ag1 0.03265 0.15019 0.05067 1.00000 0.01525 Ag2 0.04411 0.35807 0.06687 1.00000 0.02130 Ag3 0.04367 0.62582 0.07179 0.62900 0.01830 Cu3 0.04367 0.62582 0.07179 0.37100 0.01830 Ag4 0.02949 0.86029 0.05571 1.00000 0.01601 Ag5 0.16341 0.00236 0.07795 1.00000 0.01789 Ag6 0.18568 0.50214 0.04781 1.00000 0.01345 Ag7 0.28893 0.10133 0.05286 1.00000 0.01352 Ag8 0.28366 0.37619 0.06492 1.00000 0.01808 Ag9 0.28776 0.62742 0.06453 1.00000 0.02113 Ag10 0.28782 0.90120 0.05781 1.00000 0.01542 Ag11 0.43191 0.25277 0.05661 1.00000 0.01649 Ag12 0.41473 0.74569 0.06274 1.00000 0.02920 Ag13 0.16136 0.00334 0.20404 1.00000 0.01731 Ag14 0.34606 0.02735 0.17942 1.00000 0.02780 Ag15 0.46076 0.00332 0.19763 1.00000 0.01657 Ag16 0.09979 0.19379 0.19995 1.00000 0.01964 Ag17 0.22299 0.17223 0.19582 1.00000 0.01814 Ag18 0.41209 0.20694 0.18710 1.00000 0.01792 Ag19 0.05294 0.37623 0.19771 1.00000 0.01483 Ag20 0.17400 0.37194 0.19025 1.00000 0.01810 Ag21 0.29031 0.36252 0.19557 1.00000 0.01846 Ag22 0.40081 0.42196 0.19368 1.00000 0.01853 Ag23 0.06107 0.63423 0.19347 1.00000 0.01860 Ag24 0.18582 0.63050 0.18493 1.00000 0.02220 Ag25 0.30915 0.60887 0.18989 1.00000 0.02353 Ag26 0.46596 0.59302 0.18331 1.00000 0.02650 Ag27 0.01979 0.90541 0.18484 1.00000 0.02073 Ag28 0.13309 0.80839 0.19781 1.00000 0.02180 Ag29 0.25624 0.84547 0.19081 1.00000 0.05040 Ag30 0.41597 0.80262 0.18696 1.00000 0.02007 Cu1 0.00000 0.23886 0.25000 1.00000 0.00970 Cu2 0.00000 0.75503 0.25000 1.00000 0.01270 Cu3 0.24135 0.50395 0.24890 1.00000 0.01070 S1 0.11844 0.14076 0.09828 1.00000 0.01240 S2 0.13520 0.37545 0.08965 1.00000 0.01170 S3 0.24561 0.23559 0.09666 1.00000 0.00960 S4 0.13478 0.62719 0.09082 1.00000 0.01250 S5 0.11857 0.86442 0.10367 1.00000 0.01350 S6 0.24456 0.76115 0.09706 1.00000 0.01230 S7 0.49861 -0.00273 0.10515 1.00000 0.01280 S8 0.37890 0.11781 0.08808 1.00000 0.01020 S9 0.37867 0.37455 0.09860 1.00000 0.01130 S10 0.49477 0.50546 0.08729 1.00000 0.00990 S11 0.37878 0.61442 0.10859 1.00000 0.01330 S12 0.37553 0.88766 0.09824 1.00000 0.01270 S13 0.22726 -0.00277 0.00135 1.00000 0.01550 S14 0.48778 0.77813 -0.00040 1.00000 0.02780 S15 0.07259 0.01881 0.23137 1.00000 0.00970 S16 0.24775 0.00902 0.16066 1.00000 0.00970 S17 0.00440 0.24792 0.15961 1.00000 0.00950 S18 0.32644 0.22384 0.22820 1.00000 0.00900 S19 0.10304 0.50215 0.22999 1.00000 0.00880 S20 0.24470 0.49395 0.15820 1.00000 0.00880 S21 0.00012 0.74821 0.15950 1.00000 0.00860 S22 0.33157 0.75747 0.23146 1.00000 0.00700 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 Sb1 0.01070 0.00900 0.00900 -0.00039 0.00115 0.00059 Sb2 0.01170 0.00890 0.00920 -0.00008 0.00150 0.00023 Sb3 0.01021 0.00920 0.00850 0.00040 0.00135 -0.00093 Sb4 0.01014 0.00880 0.00834 -0.00010 0.00106 -0.00067 Ag1 0.01450 0.01570 0.01560 -0.00250 -0.00030 0.00050 Ag2 0.01280 0.02510 0.02610 0.00180 0.00000 0.00720 Ag3 0.01550 0.01920 0.02010 -0.00520 0.00040 0.00380 Cu3 0.01550 0.01920 0.02010 -0.00520 0.00040 0.00380 Ag4 0.01370 0.01730 0.01700 0.00170 0.00030 0.00060 Ag5 0.02140 0.01200 0.02020 0.00080 0.00610 -0.00070 Ag6 0.01410 0.01400 0.01220 0.00040 0.00375 0.00010 Ag7 0.01330 0.01230 0.01490 0.00038 0.00270 -0.00264 Ag8 0.01700 0.01350 0.02370 -0.00310 0.00550 0.00010 Ag9 0.02260 0.01980 0.02090 0.00980 0.00120 -0.00300 Ag10 0.01440 0.01430 0.01750 -0.00010 0.00110 0.00320 Ag11 0.01830 0.01210 0.01910 -0.00230 -0.00080 0.00160 Ag12 0.05420 0.01290 0.02040 -0.00670 0.00040 0.00320 Ag13 0.01030 0.02330 0.01830 -0.00390 0.00460 -0.00560 Ag14 0.01020 0.06120 0.01190 -0.00240 -0.00040 0.00290 Ag15 0.01420 0.02360 0.01190 0.00340 0.00292 0.00110 Ag16 0.02080 0.02070 0.01740 0.00530 -0.00490 -0.00650 Ag17 0.02260 0.01870 0.01310 0.00050 0.00790 -0.00040 Ag18 0.00980 0.02930 0.01470 -0.00160 0.00090 0.00460 Ag19 0.01850 0.00900 0.01700 -0.00400 -0.00350 0.00100 Ag20 0.01900 0.01920 0.01610 -0.00030 0.00420 0.00470 Ag21 0.01860 0.01400 0.02280 0.00710 0.00500 0.00520 Ag22 0.01950 0.02320 0.01290 -0.00530 0.00280 -0.00330 Ag23 0.02390 0.01350 0.01840 0.00800 -0.00620 -0.00310 Ag24 0.03190 0.02020 0.01450 0.01560 -0.00160 -0.00330 Ag25 0.03740 0.02110 0.01210 -0.01700 0.00480 -0.00190 Ag26 0.04670 0.02040 0.01250 -0.02020 -0.00290 0.00380 Ag27 0.03150 0.01440 0.01630 -0.01150 0.00740 -0.00360 Ag28 0.03770 0.01530 0.01240 0.00370 -0.00270 0.00130 Ag29 0.10430 0.02960 0.01740 0.04230 -0.01330 -0.00800 Ag30 0.01120 0.03710 0.01190 0.00360 0.00000 0.00220 Cu1 0.01210 0.01080 0.00630 0.00000 0.00230 0.00000 Cu2 0.01590 0.01470 0.00750 0.00000 0.00170 0.00000 Cu3 0.01260 0.01250 0.00700 0.00190 0.00120 0.00150 S1 0.01210 0.01210 0.01300 -0.00220 -0.00030 0.00100 S2 0.01230 0.00780 0.01490 0.00010 0.00190 0.00060 S3 0.00950 0.00970 0.00950 -0.00040 0.00090 0.00130 S4 0.01760 0.00830 0.01150 0.00060 0.00210 -0.00020 S5 0.01230 0.01320 0.01510 0.00350 -0.00140 -0.00020 S6 0.00960 0.01180 0.01550 0.00030 -0.00150 -0.00290 S7 0.00780 0.01850 0.01220 0.00130 0.00090 -0.00230 S8 0.01290 0.00860 0.00920 0.00090 0.00150 0.00020 S9 0.01320 0.01040 0.01010 -0.00320 -0.00130 -0.00100 S10 0.00710 0.00960 0.01290 -0.00020 0.00090 0.00310 S11 0.01460 0.01000 0.01540 0.00190 0.00180 -0.00160 S12 0.01450 0.01030 0.01340 -0.00220 -0.00060 0.00320 S13 0.01270 0.02190 0.01200 -0.00090 -0.00040 0.00080 S14 0.04010 0.02620 0.01720 0.01700 -0.00020 -0.01010 S15 0.00820 0.01210 0.00880 -0.00170 0.00140 -0.00290 S16 0.00810 0.01320 0.00780 0.00050 0.00220 -0.00130 S17 0.01180 0.00970 0.00700 -0.00220 0.00270 0.00100 S18 0.00890 0.01010 0.00800 0.00130 0.00050 0.00140 S19 0.00800 0.00910 0.00940 -0.00100 0.00050 0.00030 S20 0.01070 0.00900 0.00670 0.00210 0.00070 -0.00070 S21 0.01030 0.00890 0.00650 -0.00010 0.00070 -0.00050 S22 0.00790 0.00610 0.00700 -0.00310 0.00120 -0.00090