data_global _chemical_name_mineral 'Antimonpearceite' 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 768 _journal_page_last 774 _publ_section_title ; Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)6(Sb,As)2(S,Se)7]-[Ag9Cu(S,Se)2Se2] Note: T = 120 K ; _database_code_amcsd 0020664 _chemical_compound_source 'De Lamar mine, Idaho, USA' _chemical_formula_sum 'Ag14.691 Cu1.309 Sb2 S8.37 Se2.63' _cell_length_a 13.1426 _cell_length_b 7.5879 _cell_length_c 23.729 _cell_angle_alpha 90 _cell_angle_beta 90.00 _cell_angle_gamma 90 _cell_volume 2366.368 _exptl_crystal_density_diffrn 6.701 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-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 Ag1 0.40458 0.23826 0.05653 1.00000 0.02470 Ag2 0.10006 0.27073 0.44361 1.00000 0.02431 Ag3 0.31297 0.44364 0.45025 1.00000 0.02174 Ag4 0.34464 0.99558 0.43481 0.78700 0.03010 Cu4* 0.34464 0.99558 0.43481 0.21300 0.03010 Ag5 0.15689 0.51196 0.07541 0.90400 0.04380 Cu5* 0.15689 0.51196 0.07541 0.09600 0.04380 Ag6 0.18494 0.04946 0.05407 1.00000 0.02094 Ag7 0.12076 0.00255 0.29899 1.00000 0.02549 Ag8 0.06548 0.41819 0.30819 1.00000 0.02599 Ag9 0.05475 0.25450 0.19192 1.00000 0.02861 Ag10 0.24196 0.92516 0.19837 1.00000 0.03560 Ag11 0.33018 0.54218 0.18872 1.00000 0.02807 Ag12 0.24120 0.65338 0.30401 1.00000 0.02619 Ag13 0.41747 0.14844 0.18436 1.00000 0.02990 Ag14 0.41476 0.40030 0.30465 1.00000 0.02381 Ag15 0.35615 0.01474 0.31001 1.00000 0.02283 Cu1 0.23980 0.26900 0.24997 1.00000 0.01036 Sb1 0.41934 0.74224 0.04932 1.00000 0.01186 Sb2 0.08565 0.76029 0.45415 1.00000 0.01168 S1 0.23947 0.26011 0.15720 0.82000 0.01260 Se1* 0.23947 0.26011 0.15720 0.18000 0.01260 S2 0.24226 0.26472 0.34245 0.81300 0.01240 Se2* 0.24226 0.26472 0.34245 0.18700 0.01240 S3 0.26031 0.77560 0.09869 1.00000 0.01510 S4 0.24809 0.72700 0.40769 1.00000 0.01470 S5 0.48649 0.50680 0.10716 1.00000 0.01590 S6 0.49279 0.48620 0.40685 1.00000 0.01290 S7 0.00299 0.02170 0.09274 1.00000 0.01400 S8 0.02061 -0.00540 0.39546 1.00000 0.01520 S9 0.24653 0.33170 0.00287 0.73700 0.03650 Se9* 0.24653 0.33170 0.00287 0.26300 0.03650 Se1 0.42892 0.75709 0.25433 1.00000 0.01342 Se2 0.08817 0.71500 0.23224 1.00000 0.01485 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 Ag1 0.03470 0.01560 0.02370 0.00300 0.00240 -0.00030 Ag2 0.03030 0.01550 0.02710 -0.00150 0.00670 -0.00150 Ag3 0.01740 0.02750 0.02030 -0.00080 0.00190 0.00110 Ag4 0.02060 0.04180 0.02790 -0.00930 0.00580 0.00180 Cu4' 0.02060 0.04180 0.02790 -0.00930 0.00580 0.00180 Ag5 0.01810 0.04000 0.07340 -0.00850 0.00080 0.01600 Cu5' 0.01810 0.04000 0.07340 -0.00850 0.00080 0.01600 Ag6 0.01840 0.02520 0.01920 -0.00170 0.00240 0.00110 Ag7 0.03470 0.01750 0.02420 -0.00960 0.01180 -0.00630 Ag8 0.01900 0.03330 0.02560 -0.00490 0.00220 -0.00830 Ag9 0.01320 0.05490 0.01780 0.00150 0.00045 -0.00190 Ag10 0.06160 0.02050 0.02480 -0.01650 0.01930 -0.00600 Ag11 0.04940 0.01850 0.01620 -0.01520 0.00620 -0.00150 Ag12 0.02440 0.03370 0.02050 -0.00520 -0.00490 0.00240 Ag13 0.01340 0.04700 0.02940 0.00800 -0.00210 -0.00170 Ag14 0.01790 0.02770 0.02580 -0.00720 0.00200 -0.00610 Ag15 0.03140 0.01610 0.02100 0.00940 -0.00010 -0.00150 Cu1 0.00900 0.01450 0.00760 -0.00100 -0.00050 0.00020 Sb1 0.01258 0.01160 0.01137 -0.00013 0.00045 -0.00031 Sb2 0.01123 0.01222 0.01160 0.00015 0.00046 -0.00029 S1 0.01170 0.01530 0.01070 -0.00020 0.00100 -0.00130 Se1' 0.01170 0.01530 0.01070 -0.00020 0.00100 -0.00130 S2 0.01300 0.01250 0.01180 0.00050 0.00020 0.00130 Se2' 0.01300 0.01250 0.01180 0.00050 0.00020 0.00130 S3 0.01050 0.02180 0.01310 0.00030 -0.00020 0.00240 S4 0.01020 0.01860 0.01510 0.00040 0.00140 -0.00080 S5 0.01640 0.01150 0.01990 -0.00030 -0.00090 0.00350 S6 0.01220 0.01120 0.01530 0.00020 0.00080 -0.00040 S7 0.01290 0.01340 0.01580 0.00440 0.00310 0.00200 S8 0.01710 0.01260 0.01580 0.00300 -0.00060 0.00270 S9 0.07170 0.01980 0.01800 -0.00050 -0.01790 -0.00020 Se9' 0.07170 0.01980 0.01800 -0.00050 -0.01790 -0.00020 Se1 0.01480 0.01020 0.01530 -0.00020 0.00160 -0.00070 Se2 0.01090 0.01880 0.01500 -0.00180 -0.00130 0.00280