data_global _chemical_name_mineral 'Harkerite' loop_ _publ_author_name 'Giuseppetti G' 'Mazzi F' 'Tadini C' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 263 _journal_page_last 272 _publ_section_title ; The crystal structure of harkerite ; _database_code_amcsd 0000564 _chemical_formula_sum 'Mg8 Ca24 B8 Si8 C8 Al2 O81 (Cl H)' _cell_length_a 18.131 _cell_length_b 18.131 _cell_length_c 18.131 _cell_angle_alpha 33.46 _cell_angle_beta 33.46 _cell_angle_gamma 33.46 _cell_volume 1613.620 _exptl_crystal_density_diffrn 3.036 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-z,-y' '-z,-x,-y' 'y,x,z' 'y,z,x' '-z,-y,-x' '-x,-y,-z' 'x,z,y' 'z,x,y' '-y,-x,-z' '-y,-z,-x' 'z,y,x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg1 0.50000 0.00000 0.00000 1.00000 Mg2 0.00000 0.50000 0.50000 1.00000 Mg3 0.24860 0.24860 0.24860 1.00000 Ca1 0.19360 0.19360 0.67230 1.00000 Ca2 0.31680 0.31680 -0.19820 1.00000 Ca3 0.55920 0.55920 0.07250 1.00000 Ca4 -0.06590 -0.06590 0.44980 1.00000 B1 0.31760 0.31760 -0.03230 1.00000 B2 0.35480 0.35480 0.35480 1.00000 Si1 0.13610 0.13610 0.60390 1.00000 Si2 0.12930 0.12930 0.12930 1.00000 C1 0.27480 0.27480 -0.29170 1.00000 C2 0.00000 0.00000 0.00000 1.00000 C3 0.48950 0.48950 0.48950 0.50000 Al 0.06390 0.06390 0.06390 1.00000 O1 0.07680 0.56790 -0.20990 1.00000 O2 0.41070 -0.04360 0.70770 1.00000 O3 0.31810 0.31800 0.03940 1.00000 O4 0.16940 0.16940 0.46530 1.00000 O5 0.43000 0.43000 0.20540 1.00000 O6 0.05750 0.05750 0.30240 1.00000 O-H 0.45430 0.45430 0.45430 0.50000 Cl 0.45430 0.45430 0.45430 0.50000 O7 -0.03900 -0.03900 0.23830 1.00000 O8 0.09750 0.09750 0.09750 1.00000 O9 0.17080 0.37760 -0.25580 1.00000 O10 0.27790 0.27790 -0.36600 1.00000 O11 -0.12080 0.12080 0.00000 0.50000 O12 0.56060 0.56060 0.34620 0.50000 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 Mg1 0.00723 0.01004 0.01004 -0.00241 -0.00241 -0.00763 Mg2 0.00683 0.00883 0.00883 -0.00361 -0.00361 -0.00402 Mg3 0.00924 0.00924 0.00924 -0.00482 -0.00482 -0.00482 Ca1 0.01124 0.01124 0.01887 -0.00402 -0.00723 -0.00723 Ca2 0.01767 0.01767 0.03052 -0.00683 -0.01124 -0.01124 Ca3 0.02208 0.02208 0.03012 -0.00642 -0.01365 -0.01365 Ca4 0.01285 0.01285 0.02449 -0.00522 -0.00924 -0.00924 B1 0.00843 0.00843 0.01446 -0.00321 -0.00562 -0.00562 B2 0.01124 0.01124 0.01124 -0.00522 -0.00522 -0.00522 Si1 0.01847 0.01847 0.02168 -0.00562 -0.01044 -0.01044 Si2 0.01646 0.01646 0.01646 -0.00723 -0.00723 -0.00723 C1 0.02289 0.02289 0.02811 -0.00080 -0.01646 -0.01646 C2 0.02851 0.02851 0.02851 -0.01205 -0.01205 -0.01205 C3 0.01164 0.01164 0.01164 -0.00482 -0.00482 -0.00482 Al 0.01727 0.01727 0.01727 -0.00803 -0.00803 -0.00803 O1 0.04337 0.03052 0.01325 -0.02570 -0.00924 -0.00602 O2 0.02971 0.02490 0.01686 -0.01124 -0.01325 -0.00803 O3 0.02369 0.02369 0.01968 -0.00723 -0.01164 -0.01164 O4 0.03654 0.03654 0.01405 -0.02650 -0.00803 -0.00803 O5 0.02369 0.02369 0.01847 -0.00883 -0.01084 -0.01084 O6 0.04818 0.04818 0.01285 -0.04056 -0.00602 -0.00602 O-H 0.05421 0.05421 0.05421 -0.02530 -0.02530 -0.02530 Cl 0.05421 0.05421 0.05421 -0.02530 -0.02530 -0.02530 O7 0.05059 0.05059 0.03132 -0.04216 -0.00803 -0.00803 O8 0.06224 0.06224 0.06224 -0.03052 -0.03052 -0.03052 O9 0.03895 0.04537 0.05662 -0.01727 -0.00080 -0.04096 O10 0.08994 0.08994 0.04377 -0.06384 -0.02329 -0.02329 O11 0.04256 0.04256 0.05260 0.02490 -0.03694 -0.03694 O12 0.02650 0.02650 0.01767 -0.01807 -0.00522 -0.00522