data_global _chemical_name_mineral 'Berryite' loop_ _publ_author_name 'Topa D' 'Makovicky E' 'Putz H' 'Mumme W G' _journal_name_full 'The Canadian Mineralogist' _journal_volume 44 _journal_year 2006 _journal_page_first 465 _journal_page_last 480 _publ_section_title ; The crystal structure of berryite, Cu3Ag2Pb3Bi7S16 Note: y-coordinates corrected by author ; _database_code_amcsd 0006086 _chemical_compound_source 'Grube Clara, Black Forest, Germany' _chemical_formula_sum 'Cu3 Ag2 Pb3 Bi7 S16' _cell_length_a 12.703 _cell_length_b 4.0305 _cell_length_c 28.925 _cell_angle_alpha 90 _cell_angle_beta 102.484 _cell_angle_gamma 90 _cell_volume 1445.929 _exptl_crystal_density_diffrn 6.899 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 0.22120 0.25000 0.76500 0.02100 Cu2 0.53490 0.25000 0.26030 0.02400 Cu3 0.73550 0.25000 0.75800 0.01900 Ag1 0.38720 0.25000 0.45020 0.04300 Ag2 0.56360 0.25000 0.94830 0.04400 Pb1 0.18898 0.25000 0.66000 0.01770 Pb2 0.32335 0.25000 0.16151 0.01970 Pb3 0.86159 0.25000 0.67228 0.01590 Bi1 0.01029 0.25000 0.19285 0.01290 Bi2 0.05234 0.25000 0.44385 0.01130 Bi3 0.23842 0.25000 0.95422 0.01110 Bi4 0.52225 0.25000 0.64744 0.01000 Bi5 0.63580 0.25000 0.14436 0.01060 Bi6 0.71532 0.25000 0.45283 0.01190 Bi7 0.89915 0.25000 0.94336 0.01230 S1 0.03970 0.25000 0.75260 0.00800 S2 0.12320 0.25000 0.55870 0.01300 S3 0.18720 0.25000 0.25480 0.01200 S4 0.20820 0.25000 0.86060 0.01200 S5 0.25450 0.25000 0.06130 0.01000 S6 0.34340 0.25000 0.36370 0.00800 S7 0.42280 0.25000 0.53680 0.01700 S8 0.52150 0.25000 0.86130 0.01500 S9 0.55420 0.25000 0.73930 0.01300 S10 0.61180 0.25000 0.03590 0.01700 S11 0.65620 0.25000 0.35620 0.01000 S12 0.69650 0.25000 0.23680 0.01300 S13 0.80220 0.25000 0.55740 0.01000 S14 0.85680 0.25000 0.84700 0.01400 S15 0.93260 0.25000 0.04920 0.01500 S16 0.99180 0.25000 0.35260 0.01200 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 Cu1 0.02100 0.01200 0.03100 0.00000 0.00700 0.00000 Cu2 0.02500 0.01300 0.04000 0.00000 0.01600 0.00000 Cu3 0.01400 0.00800 0.03800 0.00000 0.00900 0.00000 Ag1 0.03900 0.07600 0.01400 0.00000 0.00500 0.00000 Ag2 0.03700 0.07800 0.01600 0.00000 0.00100 0.00000 Pb1 0.02200 0.00980 0.02100 0.00000 0.00450 0.00000 Pb2 0.02510 0.01050 0.02330 0.00000 0.00480 0.00000 Pb3 0.01760 0.01100 0.02030 0.00000 0.00680 0.00000 Bi1 0.01490 0.00700 0.01600 0.00000 0.00150 0.00000 Bi2 0.01380 0.00700 0.01340 0.00000 0.00330 0.00000 Bi3 0.01430 0.00510 0.01470 0.00000 0.00530 0.00000 Bi4 0.01170 0.00360 0.01530 0.00000 0.00430 0.00000 Bi5 0.01380 0.00510 0.01240 0.00000 0.00180 0.00000 Bi6 0.01480 0.00450 0.01670 0.00000 0.00380 0.00000 Bi7 0.01470 0.00670 0.01620 0.00000 0.00540 0.00000 S1 0.00700 0.00700 0.01000 0.00000 0.00500 0.00000 S2 0.00400 0.01200 0.02400 0.00000 0.00300 0.00000 S3 0.00800 0.00600 0.02200 0.00000 0.00400 0.00000 S4 0.02200 0.01100 0.00300 0.00000 0.00700 0.00000 S5 0.00800 0.01400 0.00600 0.00000 0.00100 0.00000 S6 0.00700 0.00300 0.01300 0.00000 -0.00100 0.00000 S7 0.02500 0.00800 0.01900 0.00000 0.00800 0.00000 S8 0.01200 0.01000 0.02300 0.00000 0.00500 0.00000 S9 0.01000 0.01400 0.01600 0.00000 0.00600 0.00000 S10 0.01700 0.01900 0.01400 0.00000 -0.00100 0.00000 S11 0.00400 0.00400 0.02000 0.00000 0.00100 0.00000 S12 0.01600 0.00500 0.01700 0.00000 0.00200 0.00000 S13 0.00600 0.01200 0.01000 0.00000 -0.00500 0.00000 S14 0.02200 0.01100 0.01100 0.00000 0.00800 0.00000 S15 0.01900 0.00800 0.02100 0.00000 0.01300 0.00000 S16 0.02200 0.00100 0.01700 0.00000 0.01100 0.00000