#------------------------------------------------------------------------------ #$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $ #$Revision: 283866 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009232.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9009232 loop_ _publ_author_name 'Heaney, P. J.' 'Post, J. E.' 'Evans, H. T.' _publ_section_title ; The crystal structure of bannisterite ; _journal_name_full 'Clays and Clay Minerals' _journal_page_first 129 _journal_page_last 144 _journal_paper_doi 10.1346/CCMN.1992.0400201 _journal_volume 40 _journal_year 1992 _chemical_compound_source 'Franklin Furnace, New Jersey, USA' _chemical_formula_sum 'Al2.352 Ca Fe2.9 H58 K0.76 Mg2.86 Mn12.44 O103.69 Si29.648 Zn2.02' _chemical_name_mineral Bannisterite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-A 2ya' _symmetry_space_group_name_H-M 'A 1 2/a 1' _cell_angle_alpha 90 _cell_angle_beta 94.285 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.265 _cell_length_b 16.368 _cell_length_c 24.668 _cell_volume 8964.717 _database_code_amcsd 0012234 _exptl_crystal_density_diffrn 2.764 _cod_original_formula_sum 'Mn12.44 Fe2.9 Mg2.86 Zn2.02 Si29.648 Al2.352 O103.69 Ca K.76 H58' _cod_database_code 9009232 loop_ _space_group_symop_operation_xyz x,y,z x,1/2+y,1/2+z 1/2+x,-y,z 1/2+x,1/2-y,1/2+z 1/2-x,y,-z 1/2-x,1/2+y,1/2-z -x,-y,-z -x,1/2-y,1/2-z 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 Mn1 0.00820 0.00830 0.01260 -0.00090 0.00000 -0.00100 Fe1 0.00820 0.00830 0.01260 -0.00090 0.00000 -0.00100 Mg1 0.00820 0.00830 0.01260 -0.00090 0.00000 -0.00100 Zn1 0.00820 0.00830 0.01260 -0.00090 0.00000 -0.00100 Mn2 0.00630 0.00840 0.01170 -0.00080 0.00010 -0.00020 Fe2 0.00630 0.00840 0.01170 -0.00080 0.00010 -0.00020 Mg2 0.00630 0.00840 0.01170 -0.00080 0.00010 -0.00020 Zn2 0.00630 0.00840 0.01170 -0.00080 0.00010 -0.00020 Mn3 0.00700 0.00930 0.01430 0.00050 0.00000 0.00180 Fe3 0.00700 0.00930 0.01430 0.00050 0.00000 0.00180 Mg3 0.00700 0.00930 0.01430 0.00050 0.00000 0.00180 Zn3 0.00700 0.00930 0.01430 0.00050 0.00000 0.00180 Mn4 0.00670 0.00760 0.01260 -0.00050 -0.00080 -0.00090 Fe4 0.00670 0.00760 0.01260 -0.00050 -0.00080 -0.00090 Mg4 0.00670 0.00760 0.01260 -0.00050 -0.00080 -0.00090 Zn4 0.00670 0.00760 0.01260 -0.00050 -0.00080 -0.00090 Mn5 0.00980 0.00910 0.01600 -0.00030 -0.00110 -0.00130 Fe5 0.00980 0.00910 0.01600 -0.00030 -0.00110 -0.00130 Mg5 0.00980 0.00910 0.01600 -0.00030 -0.00110 -0.00130 Zn5 0.00980 0.00910 0.01600 -0.00030 -0.00110 -0.00130 Mn6 0.00790 0.00960 0.01800 0.00100 0.00020 0.00230 Fe6 0.00790 0.00960 0.01800 0.00100 0.00020 0.00230 Mg6 0.00790 0.00960 0.01800 0.00100 0.00020 0.00230 Zn6 0.00790 0.00960 0.01800 0.00100 0.00020 0.00230 Mn7 0.00750 0.00880 0.01630 0.00040 0.00660 0.00090 Fe7 0.00750 0.00880 0.01630 0.00040 0.00660 0.00090 Mg7 0.00750 0.00880 0.01630 0.00040 0.00660 0.00090 Zn7 0.00750 0.00880 0.01630 0.00040 0.00660 0.00090 Mn8 0.00850 0.01070 0.01610 0.00240 0.00030 0.00350 Fe8 0.00850 0.01070 0.01610 0.00240 0.00030 0.00350 Mg8 0.00850 0.01070 0.01610 0.00240 0.00030 0.00350 Zn8 0.00850 0.01070 0.01610 0.00240 0.00030 0.00350 Mn9 0.00740 0.01040 0.01480 0.00130 0.00000 0.00410 Fe9 0.00740 0.01040 0.01480 0.00130 0.00000 0.00410 Mg9 0.00740 0.01040 0.01480 0.00130 0.00000 0.00410 Zn9 0.00740 0.01040 0.01480 0.00130 0.00000 0.00410 Mn10 0.00920 0.01060 0.01530 0.00140 0.00000 0.00210 Fe10 0.00920 0.01060 0.01530 0.00140 0.00000 0.00210 Mg10 0.00920 0.01060 0.01530 0.00140 0.00000 0.00210 Zn10 0.00920 0.01060 0.01530 0.00140 0.00000 0.00210 Si1 0.01100 0.00900 0.01040 -0.00180 0.00040 -0.00120 Si2 0.01080 0.00920 0.01070 0.00120 -0.00210 -0.00010 Si3 0.01060 0.00840 0.01020 -0.00010 -0.00110 -0.00090 Si4 0.01010 0.00950 0.01280 0.00050 -0.00190 0.00000 Si5 0.00950 0.00960 0.01250 -0.00080 -0.00160 -0.00110 Si6 0.00900 0.00890 0.01200 0.00010 -0.00110 0.00120 Si7 0.00950 0.00850 0.01180 0.00070 -0.00010 0.00020 Si8 0.00780 0.00770 0.01330 -0.00020 -0.00140 0.00050 Si9 0.00850 0.01040 0.01240 0.00130 -0.00050 -0.00160 Si10 0.00830 0.00820 0.01080 -0.00090 -0.00060 0.00040 Si11 0.00860 0.00810 0.01080 -0.00080 -0.00030 -0.00110 Si12 0.01110 0.00910 0.01210 -0.00060 0.00010 -0.00040 Si13 0.01410 0.01060 0.01130 0.00000 0.00150 0.00000 Al13 0.01410 0.01060 0.01130 0.00000 0.00150 0.00000 Si14 0.01370 0.01260 0.01080 0.00040 -0.00060 -0.00090 Al14 0.01370 0.01260 0.01080 0.00040 -0.00060 -0.00090 Si15 0.01200 0.01400 0.01360 0.00030 -0.00120 -0.00140 Al15 0.01200 0.01400 0.01360 0.00030 -0.00120 -0.00140 Si16 0.01060 0.01020 0.01090 0.00050 -0.00110 0.00010 Al16 0.01060 0.01020 0.01090 0.00050 -0.00110 0.00010 O1 0.01140 0.01120 0.01630 -0.00190 -0.00230 0.00170 O2 0.01120 0.01170 0.01410 -0.00180 0.00150 -0.00140 O3 0.01090 0.01000 0.01840 0.00190 0.00200 -0.00010 O4 0.01160 0.01690 0.01630 -0.00020 -0.00060 0.00630 O5 0.01120 0.01590 0.02080 -0.00140 0.00010 0.00060 O6 0.01190 0.01110 0.01130 -0.00100 -0.00090 -0.00210 O7 0.01420 0.00940 0.01020 0.00000 0.00220 -0.00040 O8 0.01210 0.01090 0.01220 -0.00300 -0.00170 -0.00100 O9 0.01380 0.01150 0.01770 -0.00220 0.00160 -0.00100 O10 0.01050 0.01080 0.01380 -0.00200 -0.00090 0.00050 O11 0.01190 0.01260 0.01280 -0.00310 0.00220 0.00200 O12 0.01340 0.01400 0.01610 -0.00650 -0.00040 0.00200 O13 0.03280 0.02380 0.01460 -0.00610 -0.00160 0.00050 O14 0.01960 0.01940 0.02150 0.00390 -0.00170 0.00100 O15 0.02350 0.01110 0.01350 -0.00520 -0.00190 0.00150 O16 0.01470 0.01510 0.01300 -0.00510 -0.00360 0.00420 O17 0.01930 0.01930 0.01450 0.00110 -0.00080 0.00090 O18 0.01710 0.02360 0.01320 -0.00080 -0.00100 -0.00240 O19 0.02070 0.01010 0.02030 -0.00320 0.00220 -0.00260 O20 0.02000 0.01680 0.02740 -0.00270 0.00590 0.00450 O21 0.01660 0.02370 0.01890 -0.00160 0.00080 -0.00500 O22 0.01770 0.01300 0.01420 0.00270 -0.00270 -0.00020 O23 0.01510 0.01660 0.01140 0.00720 -0.00030 0.00230 O24 0.01500 0.01580 0.01990 -0.00350 -0.00530 0.00000 O25 0.01730 0.01890 0.01740 0.00180 -0.00580 -0.00100 O26 0.01010 0.02050 0.02710 0.00040 -0.00590 0.00280 O27 0.00820 0.01200 0.02950 -0.00050 -0.00760 -0.00290 O28 0.02040 0.01250 0.01390 -0.00010 -0.00330 0.00010 O29 0.01010 0.01450 0.01520 0.00310 -0.00220 -0.00060 O30 0.01570 0.01810 0.01440 -0.00440 -0.00440 0.00210 O31 0.01180 0.01730 0.01010 0.00300 0.00060 0.00100 O32 0.01360 0.02140 0.01660 -0.00390 -0.00450 0.00730 O33 0.02130 0.01050 0.01320 -0.00160 -0.00370 -0.00230 O34 0.01510 0.01350 0.01150 -0.00190 -0.00360 0.00270 O35 0.01360 0.01720 0.01510 0.00470 -0.00280 -0.00380 O36 0.02450 0.01030 0.01380 -0.00020 -0.00250 0.00040 O37 0.01730 0.01530 0.01750 -0.00160 -0.00170 0.00500 O38 0.01670 0.01930 0.01500 0.00600 0.00070 0.00040 OH39 0.01930 0.01070 0.01360 -0.00140 0.00010 -0.00010 OH40 0.01840 0.01140 0.01860 0.00410 0.00200 -0.00060 OH41 0.01580 0.00970 0.01510 0.00240 0.00180 -0.00040 OH42 0.01390 0.01610 0.01600 0.00280 -0.00050 0.00600 OH43 0.01620 0.01520 0.01130 0.00130 -0.00050 0.00090 OH44 0.01510 0.01350 0.01290 -0.00330 -0.00150 -0.00030 OH45 0.01480 0.01310 0.01430 0.00040 -0.00140 -0.00070 OH46 0.01560 0.01240 0.01390 -0.00190 -0.00120 -0.00190 Ca 0.07500 0.04400 0.11000 -0.01100 0.00000 0.00000 K1 0.11900 0.10600 0.00800 0.00800 -0.05500 -0.01100 K2 0.05600 0.09700 0.02200 -0.06200 -0.00800 0.00500 Wat50 0.04100 0.04000 0.08700 -0.00500 -0.00400 -0.01800 Wat51 0.04900 0.03900 0.04000 0.01000 -0.00300 0.00100 Wat52 0.13400 0.01420 0.12900 0.04700 -0.01200 0.00600 Wat53 0.58100 0.11800 0.07200 -0.21600 0.06400 -0.04400 Wat54 0.09400 0.50300 0.07700 0.00400 -0.00800 -0.02300 Wat55 0.34500 0.19500 0.02800 -0.08900 -0.01800 -0.00100 Wat56 0.74000 0.24500 0.09100 0.02900 0.12300 0.02800 Wat57 0.06700 0.11000 0.10000 0.00000 -0.03100 0.00000 Wat58 0.74000 0.61100 0.00700 0.33800 -0.01000 -0.00500 Wat59 0.26200 0.69500 0.38300 -0.33000 0.15100 -0.21400 Wat60 0.29900 0.55600 0.18400 -0.14200 -0.04200 0.00300 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_type_symbol _atom_site_attached_hydrogens Mn1 0.06395 0.39172 0.25824 0.62200 Mn 0 Fe1 0.06395 0.39172 0.25824 0.14500 Fe 0 Mg1 0.06395 0.39172 0.25824 0.14300 Mg 0 Zn1 0.06395 0.39172 0.25824 0.10100 Zn 0 Mn2 0.06248 0.19552 0.24150 0.62200 Mn 0 Fe2 0.06248 0.19552 0.24150 0.14500 Fe 0 Mg2 0.06248 0.19552 0.24150 0.14300 Mg 0 Zn2 0.06248 0.19552 0.24150 0.10100 Zn 0 Mn3 0.18958 0.48451 0.25857 0.62200 Mn 0 Fe3 0.18958 0.48451 0.25857 0.14500 Fe 0 Mg3 0.18958 0.48451 0.25857 0.14300 Mg 0 Zn3 0.18958 0.48451 0.25857 0.10100 Zn 0 Mn4 0.18614 0.28580 0.23989 0.62200 Mn 0 Fe4 0.18614 0.28580 0.23989 0.14500 Fe 0 Mg4 0.18614 0.28580 0.23989 0.14300 Mg 0 Zn4 0.18614 0.28580 0.23989 0.10100 Zn 0 Mn5 0.18593 0.08659 0.23173 0.62200 Mn 0 Fe5 0.18593 0.08659 0.23173 0.14500 Fe 0 Mg5 0.18593 0.08659 0.23173 0.14300 Mg 0 Zn5 0.18593 0.08659 0.23173 0.10100 Zn 0 Mn6 0.31203 0.38372 0.24574 0.62200 Mn 0 Fe6 0.31203 0.38372 0.24574 0.14500 Fe 0 Mg6 0.31203 0.38372 0.24574 0.14300 Mg 0 Zn6 0.31203 0.38372 0.24574 0.10100 Zn 0 Mn7 0.31049 0.18732 0.23522 0.62200 Mn 0 Fe7 0.31049 0.18732 0.23522 0.14500 Fe 0 Mg7 0.31049 0.18732 0.23522 0.14300 Mg 0 Zn7 0.31049 0.18732 0.23522 0.10100 Zn 0 Mn8 0.43868 0.49424 0.26580 0.62200 Mn 0 Fe8 0.43868 0.49424 0.26580 0.14500 Fe 0 Mg8 0.43868 0.49424 0.26580 0.14300 Mg 0 Zn8 0.43868 0.49424 0.26580 0.10100 Zn 0 Mn9 0.43620 0.29186 0.24771 0.62200 Mn 0 Fe9 0.43620 0.29186 0.24771 0.14500 Fe 0 Mg9 0.43620 0.29186 0.24771 0.14300 Mg 0 Zn9 0.43620 0.29186 0.24771 0.10100 Zn 0 Mn10 0.43463 0.09284 0.23280 0.62200 Mn 0 Fe10 0.43463 0.09284 0.23280 0.14500 Fe 0 Mg10 0.43463 0.09284 0.23280 0.14300 Mg 0 Zn10 0.43463 0.09284 0.23280 0.10100 Zn 0 Si1 0.12270 0.40077 0.14081 1.00000 Si 0 Si2 0.39940 0.40175 0.14188 1.00000 Si 0 Si3 0.52182 0.31674 0.14681 1.00000 Si 0 Si4 0.52240 0.13016 0.12889 1.00000 Si 0 Si5 0.64491 0.04461 0.12863 1.00000 Si 0 Si6 0.63959 0.41334 0.15176 1.00000 Si 0 Si7 0.76218 0.32817 0.15285 1.00000 Si 0 Si8 0.76175 0.14303 0.14316 1.00000 Si 0 Si9 0.87565 0.04426 0.12768 1.00000 Si 0 Si10 0.88471 0.41233 0.15251 1.00000 Si 0 Si11 0.00114 0.31556 0.14498 1.00000 Si 0 Si12 0.99855 0.12907 0.12746 1.00000 Si 0 Si13 0.11195 0.10663 0.06457 0.81200 Si 0 Al13 0.11195 0.10663 0.06457 0.18800 Al 0 Si14 0.18290 0.27325 0.06420 0.64500 Si 0 Al14 0.18290 0.27325 0.06420 0.35500 Al 0 Si15 0.32666 0.27436 0.06447 0.44600 Si 0 Al15 0.32666 0.27436 0.06447 0.55400 Al 0 Si16 0.39832 0.10806 0.06528 0.92100 Si 0 Al16 0.39832 0.10806 0.06528 0.07900 Al 0 O1 0.13760 0.38920 0.20520 1.00000 O 0 O2 0.39550 0.39240 0.20690 1.00000 O 0 O3 0.47970 0.19190 0.28840 1.00000 O 0 O4 0.48240 0.39170 0.30770 1.00000 O 0 O5 0.35700 0.47950 0.30830 1.00000 O 0 O6 0.35640 0.08550 0.28290 1.00000 O 0 O7 0.23230 0.17950 0.28230 1.00000 O 0 O8 0.23240 0.37280 0.29250 1.00000 O 0 O9 0.11290 0.47850 0.30890 1.00000 O 0 O10 0.10810 0.08830 0.28250 1.00000 O 0 O11 0.01290 0.30510 0.20980 1.00000 O 0 O12 0.01250 0.10810 0.19130 1.00000 O 0 O13 0.10290 0.09640 -0.00070 1.00000 O 0 O14 0.16620 0.30030 0.00090 1.00000 O 0 O15 0.13000 0.49610 0.12580 1.00000 O 0 O16 0.05360 0.37250 0.12350 1.00000 O 0 O17 0.16780 0.35140 0.10540 1.00000 O 0 O18 0.14060 0.19560 0.08200 1.00000 O 0 O19 0.04690 0.09140 0.08990 1.00000 O 0 O20 0.15570 0.03360 0.09090 1.00000 O 0 O21 0.25530 0.25300 0.07620 1.00000 O 0 O22 0.39230 0.49790 0.12760 1.00000 O 0 O23 0.46440 0.37150 0.12420 1.00000 O 0 O24 0.34720 0.35410 0.10640 1.00000 O 0 O25 0.37200 0.19430 0.08270 1.00000 O 0 O26 0.35940 0.03520 0.09050 1.00000 O 0 O27 0.46730 0.09330 0.09110 1.00000 O 0 O28 0.47910 0.27210 0.38080 1.00000 O 0 O29 0.29920 0.12520 0.36950 1.00000 O 0 O30 0.41810 0.14020 0.37140 1.00000 O 0 O31 0.41640 0.40630 0.39170 1.00000 O 0 O32 0.30100 0.39470 0.38280 1.00000 O 0 O33 0.23890 0.26210 0.37390 1.00000 O 0 O34 0.18110 0.12340 0.36840 1.00000 O 0 O35 0.06320 0.14340 0.37130 1.00000 O 0 O36 0.00060 0.27280 0.38310 1.00000 O 0 O37 0.06740 0.40630 0.39250 1.00000 O 0 O38 0.18180 0.39710 0.38450 1.00000 O 0 O-H39 0.02030 0.49610 0.22290 1.00000 O 1 O-H40 0.39260 0.19670 0.19830 1.00000 O 1 O-H41 0.27040 0.48970 0.21590 1.00000 O 1 O-H42 0.26560 0.28980 0.20050 1.00000 O 1 O-H43 0.26840 0.08410 0.19370 1.00000 O 1 O-H44 0.13930 0.19240 0.19750 1.00000 O 1 O-H45 0.35520 0.28390 0.28740 1.00000 O 1 O-H46 0.10920 0.28560 0.28950 1.00000 O 1 Ca 0.23090 0.56130 0.00100 0.50000 Ca 0 K1 0.26530 0.95600 -0.00300 0.18800 K 0 K2 0.01820 0.97210 0.00120 0.19200 K 0 Wat50 0.25500 0.47070 0.07530 1.00000 O 2 Wat51 0.14960 0.47450 0.00030 0.50000 O 2 Wat52 0.13600 0.64950 -0.00090 0.50000 O 2 Wat53 0.25940 0.69610 -0.00360 0.50000 O 2 Wat54 0.33930 0.55820 0.00120 0.50000 O 2 Wat55 0.17160 0.82850 -0.00030 0.50000 O 2 Wat56 0.40980 0.45430 0.00210 0.50000 O 2 Wat57 0.25000 0.10540 0.00000 0.43000 O 2 Wat58 0.50000 0.29320 -0.00070 0.46000 O 2 Wat59 0.46700 0.56070 0.00920 0.67000 O 2 Wat60 0.38370 0.79690 -0.00030 0.50000 O 2 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius ; 2023-05-18T11:40:10+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0012234