data_global _chemical_name_mineral 'Zinkenite' loop_ _publ_author_name 'Portheine J C' 'Nowacki W' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 141 _journal_year 1975 _journal_page_first 79 _journal_page_last 96 _publ_section_title ; Refinement of the crystal structure of zinckenite, Pb6Sb14S27 Sample: Bolivar mine, Cerro Bonete, Bolivia ; _database_code_amcsd 0010769 _chemical_formula_sum 'Pb4.51 Sb10.5 S20.25' _cell_length_a 22.148 _cell_length_b 22.148 _cell_length_c 4.333 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1840.723 _exptl_crystal_density_diffrn 5.164 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+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 Pb1 0.53650 0.24340 0.23800 1.00000 0.04104 Pb2 0.00000 0.00000 0.36500 0.19000 0.05826 Pb3 0.00000 0.00000 0.12500 0.18000 0.02280 Sb4 0.19940 0.03990 0.77500 0.50000 0.04711 Pb4 0.19940 0.03990 0.77500 0.38000 0.04711 Sb1 0.40020 0.05510 0.76900 1.00000 0.02584 Sb2 0.34840 0.24300 0.74400 1.00000 0.03711 Sb3 0.51780 0.40900 0.76800 1.00000 0.02520 S1 0.12700 0.11500 0.76000 0.75000 ? S2 0.31400 0.03100 0.32100 1.00000 0.02533 S3 0.49800 0.08200 0.35600 1.00000 0.01646 S4 0.27600 0.17200 0.34900 1.00000 0.02280 S5 0.44300 0.32000 0.16500 1.00000 0.02280 S6 0.43500 0.17900 0.82400 1.00000 0.01393 S7 0.63500 0.23300 0.73500 1.00000 0.01646 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 Pb1 0.02982 0.03355 0.05517 0.01211 0.00842 0.00421 Sb4 0.02609 0.06896 0.03995 0.01771 0.01895 0.03368 Pb4 0.02609 0.06896 0.03995 0.01771 0.01895 0.03368 Sb1 0.02423 0.02609 0.03044 0.01491 0.01684 0.03158 Sb2 0.02609 0.02609 0.04661 0.00280 0.02105 0.01053 Sb3 0.01677 0.02050 0.03614 0.00652 -0.01474 -0.02316