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 = 120 K Sample: polytype 221 Note: used to be called polybasite-221, now called polybasite-T2ac ; _database_code_amcsd 0009938 _chemical_compound_source 'Hidalgo, Mexico' _chemical_formula_sum 'Sb4 Ag29.04 Cu2.96 S22' _cell_length_a 15.0954 _cell_length_b 15.0954 _cell_length_c 11.8825 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2344.918 _exptl_crystal_density_diffrn 6.392 _symmetry_space_group_name_H-M 'P 3 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,x,-z' '-y,x-y,z' '-x,-x+y,-z' '-x+y,-x,z' 'x-y,-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 0.33333 0.66667 0.08748 1.00000 0.01290 Sb2 0.33285 0.15587 0.08778 1.00000 0.01120 Ag1 0.36661 0.42990 0.10137 1.00000 0.01840 Ag2 0.09007 0.42358 0.14418 0.78500 0.02470 Cu2 0.09007 0.42358 0.14418 0.21500 0.02470 Ag3 0.07708 0.14671 0.12156 0.89500 0.04030 Cu3 0.07708 0.14671 0.12156 0.10500 0.04030 Ag4 0.56682 0.41741 0.11845 1.00000 0.02130 Ag5 0.34923 0.55037 0.39194 1.00000 0.02340 Ag6 0.27335 0.07446 0.39259 1.00000 0.02440 Ag7 0.13137 0.17613 0.37640 1.00000 0.02600 Ag8 0.52806 0.16567 0.37649 1.00000 0.03930 Ag9 0.09891 0.41993 0.39861 1.00000 0.02150 Ag10 0.37973 0.30736 0.36194 1.00000 0.04000 Cu1 0.00000 0.51322 0.50000 1.00000 0.01210 Cu2 0.00000 0.00000 0.50000 1.00000 0.01530 S1 0.26964 0.50882 0.19090 1.00000 0.01370 S2 -0.00297 0.24192 0.20453 1.00000 0.01660 S3 0.26011 0.24957 0.17635 1.00000 0.01490 S4 0.48834 0.24179 0.19616 1.00000 0.01500 S5 0.49297 0.50299 0.31858 1.00000 0.01100 S6 0.00000 0.00000 0.31890 1.00000 0.01010 S7 0.20146 0.34647 0.46132 1.00000 0.01210 S8 0.33333 0.66667 0.54000 1.00000 0.01020 S9 0.53714 0.53714 0.00000 1.00000 0.03350 S10 0.03230 0.03230 0.00000 0.33333 0.05000 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 0.01370 0.01370 0.01130 0.00687 0.00000 0.00000 Sb2 0.01299 0.01127 0.01014 0.00659 0.00027 -0.00019 Ag1 0.01810 0.01940 0.01930 0.01050 0.00089 -0.00345 Ag2 0.01380 0.02300 0.03160 0.00480 -0.00450 -0.00580 Cu2 0.01380 0.02300 0.03160 0.00480 -0.00450 -0.00580 Ag3 0.02880 0.05150 0.04770 0.02550 0.01440 0.02670 Cu3 0.02880 0.05150 0.04770 0.02550 0.01440 0.02670 Ag4 0.01930 0.01600 0.02160 0.00350 0.00119 0.00045 Ag5 0.02320 0.02630 0.02160 0.01310 -0.00162 -0.00770 Ag6 0.03680 0.02200 0.01720 0.01680 -0.00340 -0.00234 Ag7 0.03500 0.01170 0.02200 0.00460 -0.00830 0.00048 Ag8 0.07690 0.01520 0.01650 0.01600 -0.00530 0.00050 Ag9 0.02730 0.02150 0.02450 0.01870 -0.00800 -0.00499 Ag10 0.06830 0.01270 0.01740 0.00400 -0.00150 0.00146 Cu1 0.01550 0.01360 0.00770 0.00780 -0.00110 -0.00057 Cu2 0.01850 0.01850 0.00880 0.00920 0.00000 0.00000 S1 0.01460 0.01150 0.01600 0.00730 -0.00010 -0.00090 S2 0.01100 0.02270 0.01600 0.00840 0.00060 0.00130 S3 0.01910 0.01700 0.01380 0.01300 0.00220 0.00180 S4 0.01110 0.01140 0.02180 0.00500 -0.00130 0.00080 S5 0.01350 0.01090 0.00860 0.00610 0.00070 0.00120 S6 0.01080 0.01080 0.00870 0.00540 0.00000 0.00000 S7 0.01620 0.01180 0.01020 0.00850 -0.00300 -0.00140 S8 0.00990 0.00990 0.01070 0.00500 0.00000 0.00000 S9 0.02650 0.02650 0.02190 -0.00580 -0.01020 0.01020 S10 0.03900 0.03900 0.02700 -0.01400 -0.02000 0.02000