data_global _chemical_name_mineral 'Marrucciite' loop_ _publ_author_name 'Laufek F' 'Sejkora J' 'Fejfarova K' 'Dusek M' 'Ozdin D' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 63 _journal_year 2007 _journal_page_first i190 _journal_page_last i190 _publ_section_title ; The mineral marrucciite: monoclinic Hg3Pb16Sb18S46 ; _database_code_amcsd 0019228 _chemical_compound_source 'Gelnica ore district, Slovak Republic' _chemical_formula_sum 'Hg3 Pb16 Sb18 S46' _cell_length_a 48.124 _cell_length_b 4.1083 _cell_length_c 23.990 _cell_angle_alpha 90 _cell_angle_beta 118.76 _cell_angle_gamma 90 _cell_volume 4157.927 _exptl_crystal_density_diffrn 6.057 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-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 Hg1 0.12989 0.00000 0.43129 1.00000 0.03230 Hg2 0.50000 0.00000 0.50000 1.00000 0.02710 Pb1 0.16074 0.00000 0.05141 1.00000 0.02570 Pb2 0.88044 0.00000 0.14750 1.00000 0.02190 Pb3 0.11092 0.00000 0.16376 1.00000 0.02420 Pb4 0.21505 0.00000 0.26212 1.00000 0.02710 Pb5 0.93104 0.00000 0.34166 1.00000 0.02580 Pb6 0.31383 0.00000 0.37726 1.00000 0.02590 Pb7 0.02601 0.00000 0.38264 1.00000 0.02550 Sb1 0.42917 0.00000 0.01409 1.00000 0.04100 Sb2 0.29529 0.00000 0.04272 1.00000 0.03260 Sb3 0.52171 0.00000 0.08609 1.00000 0.04670 Sb4 0.74970 0.00000 0.15156 1.00000 0.02280 Sb5 0.33940 0.00000 0.24093 1.00000 0.02290 Sb6 0.67121 0.00000 0.35664 1.00000 0.02450 Sb7 0.76574 0.00000 0.44928 1.00000 0.02930 Sb8 0.05230 0.00000 0.25068 0.38800 0.03190 Pb8 0.05230 0.00000 0.25068 0.61200 0.03190 Sb9 0.46407 0.00000 0.18486 0.61200 0.04150 Pb9 0.46407 0.00000 0.18486 0.38800 0.04150 Sb10 0.59584 0.08420 0.53354 0.50000 0.01960 S1 0.04720 0.00000 0.04514 1.00000 0.03150 S2 0.34675 0.00000 0.04430 1.00000 0.01830 S3 0.22457 0.00000 0.04890 1.00000 0.04830 S4 0.90931 0.00000 0.05559 1.00000 0.02350 S5 0.61989 0.00000 0.08618 1.00000 0.01900 S6 0.81662 0.00000 0.13629 1.00000 0.05300 S7 -0.00105 0.00000 0.13619 1.00000 0.02690 S8 0.69971 0.00000 0.15478 1.00000 0.01930 S9 0.57042 0.00000 0.18714 1.00000 0.01900 S10 0.27134 0.00000 0.23034 1.00000 0.03100 S11 0.39219 0.00000 0.24290 1.00000 0.01870 S12 0.95232 0.00000 0.24303 1.00000 0.02530 S13 0.66387 0.00000 0.24881 1.00000 0.01780 S14 0.52026 0.00000 0.27747 1.00000 0.02350 S15 0.85629 0.00000 0.32046 1.00000 0.05200 S16 0.12719 0.00000 0.33026 1.00000 0.04370 S17 0.76523 0.00000 0.34565 1.00000 0.01940 S18 0.48083 0.00000 0.38906 1.00000 0.01820 S19 0.21658 0.00000 0.39248 1.00000 0.04430 S20 0.57670 0.00000 0.41998 1.00000 0.02330 S21 0.86164 0.00000 0.46313 1.00000 0.01780 S22 0.94500 0.00000 0.47995 1.00000 0.01880 S23 0.30691 0.00000 0.48875 1.00000 0.02970 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 Hg1 0.04430 0.03670 0.02300 0.00000 0.02190 0.00000 Hg2 0.02880 0.03280 0.01760 0.00000 0.00960 0.00000 Pb1 0.03810 0.01800 0.02490 0.00000 0.01850 0.00000 Pb2 0.02590 0.01750 0.02320 0.00000 0.01270 0.00000 Pb3 0.02620 0.02260 0.02800 0.00000 0.01650 0.00000 Pb4 0.02850 0.02050 0.02450 0.00000 0.00650 0.00000 Pb5 0.03390 0.01690 0.02440 0.00000 0.01230 0.00000 Pb6 0.02440 0.02510 0.02660 0.00000 0.01090 0.00000 Pb7 0.03220 0.02510 0.02340 0.00000 0.01680 0.00000 Sb1 0.01810 0.06970 0.02770 0.00000 0.00500 0.00000 Sb2 0.01930 0.01870 0.05570 0.00000 0.01490 0.00000 Sb3 0.03280 0.06500 0.02420 0.00000 -0.00090 0.00000 Sb4 0.01720 0.02690 0.02410 0.00000 0.00980 0.00000 Sb5 0.02520 0.02500 0.02250 0.00000 0.01460 0.00000 Sb6 0.03910 0.01810 0.01530 0.00000 0.01230 0.00000 Sb7 0.04570 0.01930 0.03830 0.00000 0.03260 0.00000 Sb8 0.04720 0.02590 0.03410 0.00000 0.02870 0.00000 Pb8 0.04720 0.02590 0.03410 0.00000 0.02870 0.00000 Sb9 0.02590 0.03760 0.05520 0.00000 0.01490 0.00000 Pb9 0.02590 0.03760 0.05520 0.00000 0.01490 0.00000 Sb10 0.02130 0.02030 0.01620 0.00210 0.00820 0.00090 S1 0.02090 0.05500 0.01990 0.00000 0.01050 0.00000 S2 0.02920 0.01270 0.01710 0.00000 0.01450 0.00000 S3 0.01700 0.09800 0.02600 0.00000 0.00770 0.00000 S4 0.01830 0.03400 0.01930 0.00000 0.00970 0.00000 S5 0.01680 0.02030 0.01760 0.00000 0.00630 0.00000 S6 0.01800 0.11300 0.03200 0.00000 0.01530 0.00000 S7 0.01810 0.04000 0.01930 0.00000 0.00680 0.00000 S8 0.02180 0.01800 0.01680 0.00000 0.00820 0.00000 S9 0.01420 0.02160 0.01800 0.00000 0.00530 0.00000 S10 0.02310 0.05000 0.01810 0.00000 0.00850 0.00000 S11 0.01840 0.01530 0.01890 0.00000 0.00620 0.00000 S12 0.02800 0.03400 0.02050 0.00000 0.01650 0.00000 S13 0.01790 0.01930 0.01420 0.00000 0.00620 0.00000 S14 0.02190 0.03100 0.01680 0.00000 0.00880 0.00000 S15 0.04100 0.09000 0.02700 0.00000 0.01830 0.00000 S16 0.02800 0.08600 0.01610 0.00000 0.00940 0.00000 S17 0.02170 0.01600 0.01540 0.00000 0.00480 0.00000 S18 0.01790 0.01740 0.01810 0.00000 0.00770 0.00000 S19 0.01900 0.09000 0.02300 0.00000 0.00970 0.00000 S20 0.02180 0.02400 0.01580 0.00000 0.00250 0.00000 S21 0.01890 0.01790 0.01410 0.00000 0.00590 0.00000 S22 0.01690 0.02270 0.01760 0.00000 0.00900 0.00000 S23 0.02270 0.04500 0.01760 0.00000 0.00630 0.00000