#------------------------------------------------------------------------------ #$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $ #$Revision: 293658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009231.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_9009231 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 'Broken Hill, Australia' _chemical_formula_sum 'Al2.364 Ca Fe9.14 H58 K0.567 Mg0.28 Mn11.06 O104.33 Si29.636 Zn0.14' _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 94.355 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.286 _cell_length_b 16.3860 _cell_length_c 24.575 _cell_volume 8948.348 _database_code_amcsd 0012233 _exptl_crystal_density_diffrn 2.836 _cod_original_formula_sum 'Mn11.06 Fe9.14 Mg.28 Zn.14 Si29.636 Al2.364 O104.33 Ca K.567 H58' _cod_database_code 9009231 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 0.00980 0.01370 0.01910 -0.00270 0.00260 -0.00230 Fe1 0.00980 0.01370 0.01910 -0.00270 0.00260 -0.00230 Mg1 0.00980 0.01370 0.01910 -0.00270 0.00260 -0.00230 Zn1 0.00980 0.01370 0.01910 -0.00270 0.00260 -0.00230 Mn2 0.00770 0.00930 0.01860 -0.00060 0.00210 0.00040 Fe2 0.00770 0.00930 0.01860 -0.00060 0.00210 0.00040 Mg2 0.00770 0.00930 0.01860 -0.00060 0.00210 0.00040 Zn2 0.00770 0.00930 0.01860 -0.00060 0.00210 0.00040 Mn3 0.01080 0.01040 0.02210 0.00020 0.00210 0.00080 Fe3 0.01080 0.01040 0.02210 0.00020 0.00210 0.00080 Mg3 0.01080 0.01040 0.02210 0.00020 0.00210 0.00080 Zn3 0.01080 0.01040 0.02210 0.00020 0.00210 0.00080 Mn4 0.00900 0.01040 0.02160 -0.00050 -0.00030 -0.00010 Fe4 0.00900 0.01040 0.02160 -0.00050 -0.00030 -0.00010 Mg4 0.00900 0.01040 0.02160 -0.00050 -0.00030 -0.00010 Zn4 0.00900 0.01040 0.02160 -0.00050 -0.00030 -0.00010 Mn5 0.01310 0.01190 0.02370 0.00030 0.00250 -0.00150 Fe5 0.01310 0.01190 0.02370 0.00030 0.00250 -0.00150 Mg5 0.01310 0.01190 0.02370 0.00030 0.00250 -0.00150 Zn5 0.01310 0.01190 0.02370 0.00030 0.00250 -0.00150 Mn6 0.01050 0.01100 0.02620 0.00030 0.00330 0.00070 Fe6 0.01050 0.01100 0.02620 0.00030 0.00330 0.00070 Mg6 0.01050 0.01100 0.02620 0.00030 0.00330 0.00070 Zn6 0.01050 0.01100 0.02620 0.00030 0.00330 0.00070 Mn7 0.00970 0.01030 0.02410 0.00130 0.00330 0.00170 Fe7 0.00970 0.01030 0.02410 0.00130 0.00330 0.00170 Mg7 0.00970 0.01030 0.02410 0.00130 0.00330 0.00170 Zn7 0.00970 0.01030 0.02410 0.00130 0.00330 0.00170 Mn8 0.01560 0.01650 0.02680 0.00140 0.00190 0.00410 Fe8 0.01560 0.01650 0.02680 0.00140 0.00190 0.00410 Mg8 0.01560 0.01650 0.02680 0.00140 0.00190 0.00410 Zn8 0.01560 0.01650 0.02680 0.00140 0.00190 0.00410 Mn9 0.00840 0.00890 0.01990 0.00140 0.00100 0.00140 Fe9 0.00840 0.00890 0.01990 0.00140 0.00100 0.00140 Mg9 0.00840 0.00890 0.01990 0.00140 0.00100 0.00140 Zn9 0.00840 0.00890 0.01990 0.00140 0.00100 0.00140 Mn10 0.01250 0.01120 0.02260 0.00170 0.00390 0.00170 Fe10 0.01250 0.01120 0.02260 0.00170 0.00390 0.00170 Mg10 0.01250 0.01120 0.02260 0.00170 0.00390 0.00170 Zn10 0.01250 0.01120 0.02260 0.00170 0.00390 0.00170 Si1 0.00960 0.00830 0.00960 -0.00160 0.00300 -0.00160 Si2 0.00940 0.00850 0.01540 0.00180 -0.00080 -0.00100 Si3 0.00740 0.00740 0.01360 -0.00030 0.00080 -0.00020 Si4 0.00860 0.00740 0.01550 0.00090 0.00010 0.00020 Si5 0.00720 0.00930 0.01680 -0.00110 0.00160 -0.00150 Si6 0.00550 0.00720 0.01390 -0.00030 0.00030 0.00050 Si7 0.00720 0.00680 0.01430 -0.00070 0.00080 -0.00020 Si8 0.00780 0.00690 0.01610 -0.00090 0.00210 -0.00130 Si9 0.00660 0.01020 0.01630 -0.00050 0.00290 -0.00270 Si10 0.00830 0.00680 0.01350 -0.00060 0.00120 0.00100 Si11 0.00750 0.00730 0.01510 -0.00010 0.00200 -0.00120 Si12 0.00900 0.00990 0.01600 -0.00250 0.00390 -0.00270 Si13 0.01190 0.00940 0.01340 -0.00020 0.00240 0.00050 Al13 0.01190 0.00940 0.01340 -0.00020 0.00240 0.00050 Si14 0.01260 0.01170 0.01450 -0.00040 0.00230 -0.00110 Al14 0.01260 0.01170 0.01450 -0.00040 0.00230 -0.00110 Si15 0.01260 0.01160 0.01470 0.00020 0.00020 -0.00130 Al15 0.01260 0.01160 0.01470 0.00020 0.00020 -0.00130 Si16 0.01110 0.00880 0.01360 -0.00060 0.00110 -0.00010 Al16 0.01110 0.00880 0.01360 -0.00060 0.00110 -0.00010 O1 0.01540 0.01030 0.01890 0.00220 0.00500 0.00130 O2 0.01360 0.01420 0.01370 0.00330 0.00130 0.00000 O3 0.01190 0.01440 0.01430 0.00140 0.00240 0.00030 O4 0.01510 0.02010 0.01570 0.00440 0.00390 0.00300 O5 0.01470 0.01730 0.02150 0.00520 0.00150 0.00060 O6 0.00840 0.00910 0.01630 -0.00030 -0.00060 -0.00080 O7 0.01310 0.01490 0.01160 -0.00040 0.00090 0.00050 O8 0.01300 0.01050 0.01160 0.00090 0.00100 -0.00070 O9 0.01230 0.01530 0.01760 0.00070 0.00100 -0.00370 O10 0.01270 0.00930 0.01560 -0.00170 0.00160 -0.00160 O11 0.01000 0.01350 0.01430 0.00240 0.00390 0.00060 O12 0.01450 0.02170 0.01440 -0.00300 0.00150 -0.00130 O13 0.02750 0.02930 0.00950 -0.00510 -0.00580 -0.00160 O14 0.02290 0.01330 0.01920 0.00560 -0.00160 0.00170 O15 0.02000 0.00980 0.01340 -0.00180 -0.00150 0.00070 O16 0.01240 0.01950 0.01670 -0.00790 0.00360 0.00180 O17 0.01680 0.01550 0.02380 -0.00360 0.00500 -0.00410 O18 0.01730 0.01980 0.02030 -0.00060 0.00440 0.00090 O19 0.01480 0.01360 0.02690 0.00000 0.00800 -0.00230 O20 0.01500 0.01620 0.03630 -0.00120 0.00700 0.00860 O21 0.02180 0.02050 0.02840 0.00340 0.00500 0.00070 O22 0.02090 0.01100 0.01700 0.00070 0.00070 -0.00010 O23 0.01400 0.02210 0.01350 0.00630 0.00230 0.00240 O24 0.02010 0.01710 0.02180 0.00100 -0.00140 -0.00460 O25 0.01500 0.01750 0.01890 -0.00130 0.00200 -0.00070 O26 0.01480 0.01600 0.03060 0.00450 -0.00160 0.00940 O27 0.01270 0.01130 0.02810 0.00100 -0.00500 -0.00500 O28 0.02510 0.00940 0.01660 -0.00180 0.00190 -0.00060 O29 0.00770 0.01190 0.02030 0.00220 0.00250 0.00220 O30 0.01360 0.01750 0.02450 -0.00780 0.00380 0.00040 O31 0.01120 0.01890 0.01340 0.00320 0.00330 -0.00090 O32 0.01360 0.01950 0.02800 -0.00240 0.00220 0.00340 O33 0.02300 0.01070 0.01480 -0.00060 -0.00080 0.00000 O34 0.01350 0.01430 0.01790 -0.00430 0.00310 0.00110 O35 0.01230 0.01640 0.02290 0.00440 0.00300 -0.00310 O36 0.01810 0.01160 0.01970 0.00060 -0.00100 -0.00190 O37 0.01120 0.01420 0.02670 -0.00550 0.00640 -0.00240 O38 0.01170 0.02200 0.01760 0.00440 0.00220 -0.00040 O-H39 0.01040 0.01350 0.02180 -0.00270 0.00260 -0.00270 O-H40 0.01140 0.01500 0.01830 0.00140 0.00540 -0.00230 O-H41 0.01000 0.01020 0.02620 -0.00080 0.00450 0.00360 O-H42 0.01830 0.01060 0.02280 -0.00310 0.00400 0.00190 O-H43 0.01720 0.01360 0.01920 0.00130 0.00270 -0.00160 O-H44 0.01520 0.01490 0.01620 -0.00280 0.00180 -0.00030 O-H45 0.00780 0.01570 0.02230 0.00010 0.00010 0.00030 O-H46 0.01350 0.01110 0.01080 -0.00210 0.00130 0.00150 Ca 0.07700 0.04400 0.12100 -0.00800 0.00400 -0.00800 K1 0.10700 0.13300 0.03600 0.00000 -0.00700 0.00000 K2 0.04200 0.07000 0.02700 -0.05100 0.00400 -0.00700 Wat50 0.03300 0.02600 0.11700 -0.00100 0.01100 -0.01500 Wat51 0.04400 0.05300 0.04300 -0.00100 -0.00400 0.00800 Wat52 0.16600 0.07100 0.08400 0.04000 0.01600 -0.01300 Wat53 0.27500 0.06600 0.08400 -0.02500 0.02500 -0.02000 Wat54 0.06600 0.20800 0.09100 0.04100 0.00600 0.00300 Wat55 0.31800 0.07500 0.07200 -0.02500 -0.02600 0.00300 Wat56 0.38600 0.14300 0.06300 -0.15000 -0.01600 0.00200 Wat57 0.07400 0.14500 0.09700 0.00000 0.01800 0.00000 Wat58 0.31900 0.76300 0.14300 0.07900 0.05800 -0.11600 Wat59 0.30400 0.45800 0.36200 0.19200 0.03900 0.09600 Wat60 0.31500 0.62700 0.09900 -0.11900 0.01700 -0.05000 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 0.06358 0.39253 0.25829 0.55300 Mn 0 Fe1 0.06358 0.39253 0.25829 0.45700 Fe 0 Mg1 0.06358 0.39253 0.25829 0.01400 Mg 0 Zn1 0.06358 0.39253 0.25829 0.00700 Zn 0 Mn2 0.06277 0.19548 0.24175 0.55300 Mn 0 Fe2 0.06277 0.19548 0.24175 0.45700 Fe 0 Mg2 0.06277 0.19548 0.24175 0.01400 Mg 0 Zn2 0.06277 0.19548 0.24175 0.00700 Zn 0 Mn3 0.18953 0.48491 0.25869 0.55300 Mn 0 Fe3 0.18953 0.48491 0.25869 0.45700 Fe 0 Mg3 0.18953 0.48491 0.25869 0.01400 Mg 0 Zn3 0.18953 0.48491 0.25869 0.00700 Zn 0 Mn4 0.18545 0.28550 0.24081 0.55300 Mn 0 Fe4 0.18545 0.28550 0.24081 0.45700 Fe 0 Mg4 0.18545 0.28550 0.24081 0.01400 Mg 0 Zn4 0.18545 0.28550 0.24081 0.00700 Zn 0 Mn5 0.18608 0.08489 0.23210 0.55300 Mn 0 Fe5 0.18608 0.08489 0.23210 0.45700 Fe 0 Mg5 0.18608 0.08489 0.23210 0.01400 Mg 0 Zn5 0.18608 0.08489 0.23210 0.00700 Zn 0 Mn6 0.31230 0.38450 0.24632 0.55300 Mn 0 Fe6 0.31230 0.38450 0.24632 0.45700 Fe 0 Mg6 0.31230 0.38450 0.24632 0.01400 Mg 0 Zn6 0.31230 0.38450 0.24632 0.00700 Zn 0 Mn7 0.31093 0.18718 0.23597 0.55300 Mn 0 Fe7 0.31093 0.18718 0.23597 0.45700 Fe 0 Mg7 0.31093 0.18718 0.23597 0.01400 Mg 0 Zn7 0.31093 0.18718 0.23597 0.00700 Zn 0 Mn8 0.43892 0.49370 0.26521 0.55300 Mn 0 Fe8 0.43892 0.49370 0.26521 0.45700 Fe 0 Mg8 0.43892 0.49370 0.26521 0.01400 Mg 0 Zn8 0.43892 0.49370 0.26521 0.00700 Zn 0 Mn9 0.43639 0.29220 0.24845 0.55300 Mn 0 Fe9 0.43639 0.29220 0.24845 0.45700 Fe 0 Mg9 0.43639 0.29220 0.24845 0.01400 Mg 0 Zn9 0.43639 0.29220 0.24845 0.00700 Zn 0 Mn10 0.43533 0.09264 0.23354 0.55300 Mn 0 Fe10 0.43533 0.09264 0.23354 0.45700 Fe 0 Mg10 0.43533 0.09264 0.23354 0.01400 Mg 0 Zn10 0.43533 0.09264 0.23354 0.00700 Zn 0 Si1 0.12276 0.40089 0.14051 1.00000 Si 0 Si2 0.39916 0.40131 0.14150 1.00000 Si 0 Si3 0.52154 0.31697 0.14636 1.00000 Si 0 Si4 0.52222 0.13100 0.12898 1.00000 Si 0 Si5 0.64427 0.04517 0.12842 1.00000 Si 0 Si6 0.63928 0.41348 0.15170 1.00000 Si 0 Si7 0.76188 0.32840 0.15216 1.00000 Si 0 Si8 0.76141 0.14342 0.14244 1.00000 Si 0 Si9 0.87505 0.04534 0.12707 1.00000 Si 0 Si10 0.88437 0.41307 0.15211 1.00000 Si 0 Si11 0.00105 0.31627 0.14439 1.00000 Si 0 Si12 0.99775 0.13038 0.12698 1.00000 Si 0 Si13 0.11169 0.10688 0.06476 0.84400 Si 0 Al13 0.11169 0.10688 0.06476 0.15600 Al 0 Si14 0.18347 0.27205 0.06454 0.57500 Si 0 Al14 0.18347 0.27205 0.06454 0.42500 Al 0 Si15 0.32627 0.27292 0.06505 0.47800 Si 0 Al15 0.32627 0.27292 0.06505 0.52200 Al 0 Si16 0.39845 0.10772 0.06564 0.92100 Si 0 Al16 0.39845 0.10772 0.06564 0.07900 Al 0 O1 0.13840 0.39010 0.20520 1.00000 O 0 O2 0.39590 0.39220 0.20630 1.00000 O 0 O3 0.47930 0.19140 0.28840 1.00000 O 0 O4 0.48080 0.39030 0.30720 1.00000 O 0 O5 0.35640 0.47910 0.30750 1.00000 O 0 O6 0.35640 0.08500 0.28260 1.00000 O 0 O7 0.23190 0.17940 0.28200 1.00000 O 0 O8 0.23170 0.37300 0.29300 1.00000 O 0 O9 0.11340 0.47730 0.30890 1.00000 O 0 O10 0.10710 0.08700 0.28180 1.00000 O 0 O11 0.01290 0.30610 0.20940 1.00000 O 0 O12 0.01270 0.10980 0.19100 1.00000 O 0 O13 0.10330 0.09750 -0.00070 1.00000 O 0 O14 0.16700 0.29850 0.00010 1.00000 O 0 O15 0.13030 0.49670 0.12570 1.00000 O 0 O16 0.05370 0.37260 0.12210 1.00000 O 0 O17 0.16860 0.35180 0.10530 1.00000 O 0 O18 0.14100 0.19410 0.08380 1.00000 O 0 O19 0.04610 0.09260 0.08940 1.00000 O 0 O20 0.15450 0.03360 0.09070 1.00000 O 0 O21 0.25560 0.25150 0.07840 1.00000 O 0 O22 0.39080 0.49700 0.12620 1.00000 O 0 O23 0.46400 0.37120 0.12350 1.00000 O 0 O24 0.34770 0.35310 0.10640 1.00000 O 0 O25 0.37210 0.19420 0.08440 1.00000 O 0 O26 0.35980 0.03480 0.09080 1.00000 O 0 O27 0.46680 0.09370 0.09180 1.00000 O 0 O28 0.48010 0.27170 0.38170 1.00000 O 0 O29 0.29930 0.12520 0.36970 1.00000 O 0 O30 0.41790 0.14040 0.37120 1.00000 O 0 O31 0.41640 0.40630 0.39210 1.00000 O 0 O32 0.30110 0.39460 0.38300 1.00000 O 0 O33 0.23990 0.26160 0.37400 1.00000 O 0 O34 0.18110 0.12290 0.36910 1.00000 O 0 O35 0.06340 0.14220 0.37250 1.00000 O 0 O36 0.00180 0.27220 0.38410 1.00000 O 0 O37 0.06760 0.40580 0.39370 1.00000 O 0 O38 0.18260 0.39640 0.38530 1.00000 O 0 O-H39 0.02010 0.49580 0.22470 1.00000 O 1 O-H40 0.39310 0.19550 0.19910 1.00000 O 1 O-H41 0.27010 0.48930 0.21720 1.00000 O 1 O-H42 0.26540 0.28910 0.20060 1.00000 O 1 O-H43 0.26810 0.08500 0.19330 1.00000 O 1 O-H44 0.14010 0.19120 0.19780 1.00000 O 1 O-H45 0.35500 0.28260 0.28680 1.00000 O 1 O-H46 0.10930 0.28500 0.28800 1.00000 O 1 Ca 0.22920 0.55840 0.00030 0.50000 Ca 0 K1 0.25000 0.97200 0.00000 0.26300 K 0 K2 0.01760 0.97450 0.00120 0.15200 K 0 Wat50 0.25580 0.47090 0.07420 1.00000 O 2 Wat51 0.14850 0.47340 0.00010 0.50000 O 2 Wat52 0.14120 0.64090 0.00080 0.50000 O 2 Wat53 0.24670 0.69810 -0.00410 0.50000 O 2 Wat54 0.33610 0.54790 -0.00130 0.50000 O 2 Wat55 0.17620 0.81100 0.00200 0.50000 O 2 Wat56 0.41000 0.44610 0.00150 0.50000 O 2 Wat57 0.25000 0.09280 0.00000 0.33000 O 2 Wat58 0.47810 0.28070 -0.00050 0.57000 O 2 Wat59 0.04020 0.55290 -0.00350 0.93000 O 2 Wat60 0.39250 0.74950 -0.00230 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 ; 2023-05-18T11:40:09+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; 2 ;cod-tools version 3.10.1 Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius ; 2024-08-02T12:21:13+03:00 ;Changed the following '_atom_site_aniso_label' values: 'OH39' -> 'O-H39' 'OH40' -> 'O-H40' 'OH41' -> 'O-H41' 'OH42' -> 'O-H42' 'OH43' -> 'O-H43' 'OH44' -> 'O-H44' 'OH45' -> 'O-H45' 'OH46' -> 'O-H46' ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0012233