data_global _chemical_name_mineral 'Tamaite' loop_ _publ_author_name 'Hughes J M' 'Rakovan J F' 'Bracco R' 'Gunter M E' _journal_name_full 'American Mineralogist' _journal_volume 88 _journal_year 2003 _journal_page_first 1324 _journal_page_last 1330 _publ_section_title ; The atomic arrangemetn of the ganophyllite-group modulated layer silicates as determined from the orthorhombic dimorph of tamaite, with the elusive 16.8 A ganophyllite-group superstructure revealed Note: signs of the y-coordinates for O24 and O25 have been changed ; _database_code_amcsd 0003154 _chemical_formula_sum 'Mn12 Si20 O61 H18 Ca K' _cell_length_a 16.8146 _cell_length_b 25.2036 _cell_length_c 13.3866 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5673.086 _exptl_crystal_density_diffrn 2.686 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mn1 -0.58201 -0.01781 0.30893 0.01350 Mn2 -0.58477 -0.99737 0.55744 0.01330 Mn3 -0.74898 -0.01450 0.42999 0.01510 Mn4 -0.74917 -0.00989 0.17972 0.01950 Mn5 -0.91573 -0.01802 0.30845 0.01690 Mn6 -0.58239 -0.00233 0.05744 0.00920 Si1 -0.87449 -0.11773 0.46790 0.00900 Si2 -0.85372 -0.11855 0.13780 0.01100 Si3 -0.53570 -0.12257 0.14190 0.00940 Si4 -0.47460 -0.90508 0.30400 0.03650 Si5 -0.69390 -0.10480 0.02620 0.01170 Si6 -0.48436 -0.88666 0.53070 0.00950 Si7 -0.13490 -0.90364 0.30560 0.04060 Si8 -0.30710 -0.90682 0.20050 0.03970 Si9 -0.70962 -0.81341 0.81380 0.01060 Si10 -0.39833 -0.81326 0.68170 0.01040 O1H -0.63930 -0.96790 0.42410 0.01520 H1 -0.63900 -0.93800 0.42100 0.02000 O2H -0.69420 -0.04220 0.56700 0.01450 H2 -0.70000 -0.07900 0.58200 0.07000 O3H -0.69610 -0.05440 0.30200 0.01470 H3 -0.69800 -0.08900 0.31000 0.10000 O4 -0.63440 -0.96630 0.18480 0.02100 O5 -0.80740 -0.96970 0.30450 0.02000 O6 -0.86170 -0.05630 0.43930 0.01630 O7 -0.85940 -0.05690 0.17030 0.01430 O8H -0.47090 -0.96640 0.07100 0.01690 H8 -0.47200 -0.93100 0.08600 0.02000 O9 -0.52810 -0.06230 0.18140 0.01900 O10 -0.47610 -0.87720 0.41140 0.01880 O11 -0.86970 -0.12610 0.58810 0.01850 O12 -0.47480 -0.94870 0.55480 0.01170 O13 -0.96220 -0.13710 0.43190 0.01310 O14 -0.03830 -0.16630 0.27140 0.01710 O15 -0.19280 -0.04150 0.45800 0.01590 O16 -0.80590 -0.87910 0.40930 0.02400 O17 -0.80470 -0.82310 0.78380 0.01700 O18 -0.02710 -0.03160 -0.19040 0.01810 O19 -0.08360 -0.14960 0.08030 0.01900 O20 -0.57200 -0.86640 0.56490 0.01520 O21 -0.72690 -0.87020 0.57410 0.01800 O22 -0.64700 -0.84160 0.73170 0.01760 O23 -0.61560 -0.13050 0.07510 0.01800 O24 -0.68270 -0.75000 0.82140 0.01900 O25 -0.07930 -0.25000 0.15830 0.01900 O26 -0.39160 -0.88480 0.25150 0.12500 O27 -0.22150 -0.88600 0.25390 0.11200 O28 -0.05500 -0.88490 0.24900 0.16500 O29 -0.69290 -0.84360 -0.07590 0.02000 Ca -0.55720 0.25000 0.73400 0.14900 K -0.44300 0.25000 0.42400 0.11000 Wat1 -0.69300 -0.25000 0.08400 0.15000 Wat2 -0.31750 0.25000 0.32000 0.04600 Wat3 -0.30610 -0.68500 0.43000 0.13000 Wat4 -0.61200 0.25000 0.57100 0.13000 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 0.00919 0.02295 0.00828 -0.00092 0.00035 -0.00313 Mn2 0.00676 0.02366 0.00939 -0.00175 -0.00018 -0.00609 Mn3 0.00748 0.02824 0.00958 -0.00150 0.00044 -0.00449 Mn4 0.01042 0.04001 0.00820 0.00063 0.00049 0.00135 Mn5 0.01327 0.02575 0.01160 -0.00173 -0.00020 0.00136 Mn6 0.00528 0.01654 0.00578 -0.00071 0.00154 -0.00020 Si1 0.00525 0.01578 0.00606 0.00182 -0.00107 -0.00055 Si2 0.00412 0.02035 0.00842 0.00067 -0.00080 0.00323 Si3 0.00530 0.01453 0.00845 -0.00247 0.00130 -0.00172 Si4 0.08592 0.01840 0.00510 -0.01249 -0.00409 -0.00261 Si5 0.00679 0.02271 0.00556 0.00065 0.00103 0.00153 Si6 0.00513 0.01577 0.00756 -0.00162 0.00082 -0.00438 Si7 0.09004 0.02561 0.00626 0.02111 0.00293 0.00101 Si8 0.06938 0.03503 0.01467 -0.01357 -0.00060 0.00124 Si9 0.00629 0.01699 0.00854 0.00082 0.00092 -0.00078 Si10 0.00794 0.01535 0.00779 -0.00052 -0.00035 -0.00131 O1H 0.01184 0.02021 0.01344 -0.00004 -0.00164 -0.00418 O2H 0.01063 0.02429 0.00849 -0.00163 0.00053 -0.00134 O3H 0.01146 0.02255 0.01010 -0.00031 -0.00186 -0.00380 O4 0.02321 0.03078 0.00877 0.00556 0.00090 0.00329 O5 0.02208 0.02909 0.00890 -0.00276 0.00365 -0.00407 O6 -0.01311 0.01941 0.01637 -0.00169 -0.00388 0.00095 O7 0.00984 0.02186 0.01113 -0.00059 -0.00163 0.00101 O8H 0.01821 0.01598 0.01658 -0.00150 -0.00157 0.00003 O9 0.01618 0.02209 0.01872 -0.00383 0.00863 -0.00724 O10 0.02189 0.02350 0.01090 -0.00338 0.00305 -0.00260 O11 0.01970 0.02625 0.00962 0.00291 -0.00334 -0.00043 O12 0.00870 0.01535 0.01109 -0.00201 -0.00143 -0.00671 O13 0.00813 0.01807 0.01303 -0.00070 -0.00434 -0.00081 O14 0.00765 0.02917 0.01443 -0.00013 -0.00299 -0.00465 O15 0.01142 0.02571 0.01049 -0.00003 -0.00061 -0.00420 O16 0.03235 0.03115 0.00876 -0.00227 0.00018 -0.00058 O17 0.01256 0.02647 0.01183 -0.00295 -0.00099 -0.00272 O18 0.02126 0.02281 0.01012 -0.00317 -0.00036 0.00100 O19 0.01024 0.02477 0.02207 -0.00578 0.00107 0.01021 O20 0.01100 0.02103 0.01350 0.00112 0.00526 0.00059 O21 0.00571 0.02851 0.02017 -0.00132 -0.00544 -0.00086 O22 0.01242 0.02760 0.01267 0.00252 0.00126 -0.01324 O23 0.00658 0.02719 0.01966 -0.00023 -0.00568 -0.00336 O24 0.01390 0.02060 0.02308 0.00000 0.00002 0.00000 O25 0.01442 0.02221 0.01969 0.00000 -0.00048 0.00000 O26 0.24417 0.02640 0.10593 -0.03166 0.15269 -0.01455 O27 0.19782 0.04023 0.09811 0.02172 -0.12016 -0.00622 O28 0.31476 0.00988 0.17173 0.00314 0.22521 0.00312 O29 0.01580 0.03148 0.01224 0.00944 -0.00017 0.00542 Ca 0.05071 0.06410 0.33367 0.00000 0.11402 0.00000 K 0.11589 0.06701 0.14359 0.00000 -0.02436 0.00000 Wat1 0.25037 0.07566 0.11216 0.00000 -0.00654 0.00000 Wat2 0.06555 0.07089 0.00162 0.00000 -0.01035 0.00000 Wat3 0.04868 0.22396 0.11204 -0.00098 0.00012 -0.06639 Wat4 0.22030 0.03561 0.13644 0.00000 0.09126 0.00000