data_global _chemical_name_mineral 'Werdingite' loop_ _publ_author_name 'Grew E S' 'Armbruster T' 'Lazic P' 'Yates M G' 'Medenbach O' 'Huijsmans J P P' _journal_name_full 'European Journal of Mineralogy' _journal_volume 23 _journal_year 2011 _journal_page_first 577 _journal_page_last 589 _publ_section_title ; Werdingite from a pegmatite at Almgjotheii, Rogaland, Norway: The role of iron in a borosilicate with a mullite-type structure ; _database_code_amcsd 0018637 _chemical_compound_source 'Almgjotheii, Norway' _chemical_formula_sum 'Al7.371 Fe.605 Mg.24 Si1.82 B1.967 O18.484' _cell_length_a 7.9696 _cell_length_b 8.1559 _cell_length_c 11.3607 _cell_angle_alpha 110.364 _cell_angle_beta 110.881 _cell_angle_gamma 84.670 _cell_volume 646.409 _exptl_crystal_density_diffrn 3.117 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-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 Al41 0.65844 0.16335 0.08062 0.74800 0.01067 Fe41 0.65844 0.16335 0.08062 0.12200 0.01067 Al5N 0.76770 0.32200 0.14820 0.13300 0.00720 Al61 0.00000 0.00000 0.00000 1.00000 0.00745 Al62 0.00361 0.00102 0.25373 1.00000 0.00688 Al63 0.00000 0.00000 0.50000 1.00000 0.00694 Al64 0.50000 0.50000 0.00000 1.00000 0.00796 Al65 0.50290 0.49593 0.24965 1.00000 0.00703 Al66 0.50000 0.50000 0.50000 1.00000 0.00690 Al51 0.14937 0.31621 0.74093 0.96400 0.00977 Fe51 0.14937 0.31621 0.74093 0.03600 0.00977 Al52 0.23029 0.67877 0.35245 0.90640 0.00744 FeX 0.33940 0.83660 0.41910 0.09360 0.02020 Mg5A 0.11859 0.31697 0.23438 0.24000 0.00997 Fe5A 0.11859 0.31697 0.23438 0.35300 0.00997 Al5A 0.11859 0.31697 0.23438 0.40700 0.00997 Si41 0.64944 0.15600 0.33268 0.91000 0.00663 B41 0.64944 0.15600 0.33268 0.09000 0.00663 Si42 0.34960 0.84114 0.17868 0.91000 0.00640 B42 0.34960 0.84114 0.17868 0.09000 0.00640 B31 0.22560 0.27000 0.50082 0.94400 0.00790 Al31 0.27600 0.20400 0.49500 0.05600 0.03200 Al42 0.27060 0.21000 -0.00610 0.15690 0.00840 B32 0.22640 0.26650 -0.00362 0.84310 0.00840 O1 0.02741 0.54370 0.26878 0.86700 0.01220 O1A -0.03070 0.45810 0.23570 0.13300 0.01220 O2 0.15811 0.20142 -0.14475 1.00000 0.01146 O3 0.16138 0.20233 0.57434 1.00000 0.01012 O4 0.62253 0.27526 0.23626 1.00000 0.01096 O5 0.62759 0.27762 -0.03540 1.00000 0.01157 O6 0.63272 0.28700 0.47385 1.00000 0.01060 O7 0.64286 0.56404 0.17684 1.00000 0.00827 O8 0.64341 0.60185 -0.06246 1.00000 0.00924 O9 0.36244 0.71045 0.26149 1.00000 0.00975 O10 0.35234 0.44727 0.32514 1.00000 0.00892 O11 0.15334 0.19986 0.06573 1.00000 0.01386 O12 0.10065 -0.12340 0.37065 1.00000 0.01190 O13 0.15731 0.20098 0.36329 1.00000 0.01285 O14 0.15106 -0.07580 0.14559 1.00000 0.00902 O15 -0.14832 0.08051 0.35956 1.00000 0.00875 O16 -0.10309 0.12247 0.13140 1.00000 0.01440 O17 0.34991 0.40503 0.56497 1.00000 0.00900 O18 0.50229 -0.00420 0.26621 1.00000 0.01780 O19A 0.59270 -0.04940 0.01050 0.15690 0.01460 O19B 0.50000 0.00000 0.00000 0.56000 0.01460 O20 0.50000 0.00000 0.50000 0.09360 0.02900 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 Al41 0.01100 0.01610 0.00738 0.00315 0.00426 0.00647 Fe41 0.01100 0.01610 0.00738 0.00315 0.00426 0.00647 Al61 0.00790 0.00930 0.00490 0.00095 0.00166 0.00283 Al62 0.00700 0.00900 0.00632 0.00080 0.00284 0.00418 Al63 0.00710 0.00880 0.00450 0.00095 0.00156 0.00255 Al64 0.00890 0.01050 0.00450 -0.00099 0.00167 0.00302 Al65 0.00736 0.00926 0.00573 -0.00028 0.00267 0.00348 Al66 0.00760 0.00880 0.00430 -0.00019 0.00150 0.00278 Al51 0.01410 0.00990 0.00647 -0.00038 0.00430 0.00321 Fe51 0.01410 0.00990 0.00647 -0.00038 0.00430 0.00321 Al52 0.00606 0.00967 0.00677 0.00041 0.00177 0.00350 Mg5A 0.01549 0.00786 0.00694 -0.00179 0.00411 0.00218 Fe5A 0.01549 0.00786 0.00694 -0.00179 0.00411 0.00218 Al5A 0.01549 0.00786 0.00694 -0.00179 0.00411 0.00218 Si41 0.00497 0.00646 0.00789 0.00009 0.00145 0.00254 B41 0.00497 0.00646 0.00789 0.00009 0.00145 0.00254 Si42 0.00495 0.00689 0.00719 0.00012 0.00130 0.00298 B42 0.00495 0.00689 0.00719 0.00012 0.00130 0.00298 B31 0.00670 0.01050 0.00600 -0.00180 0.00130 0.00280 O1 0.00620 0.01580 0.01320 -0.00080 0.00140 0.00510 O1A 0.00620 0.01580 0.01320 -0.00080 0.00140 0.00510 O2 0.01150 0.01490 0.00820 -0.00320 0.00170 0.00520 O3 0.00980 0.01300 0.00780 -0.00290 0.00270 0.00330 O4 0.01120 0.01170 0.01040 0.00270 0.00370 0.00500 O5 0.01260 0.01340 0.01060 0.00440 0.00550 0.00560 O6 0.01100 0.01250 0.00960 0.00440 0.00390 0.00580 O7 0.00680 0.01320 0.00540 -0.00170 0.00150 0.00390 O8 0.01100 0.01070 0.00600 -0.00360 0.00250 0.00220 O9 0.00930 0.01190 0.01080 0.00320 0.00550 0.00580 O10 0.00640 0.01490 0.00640 0.00020 0.00200 0.00500 O11 0.01270 0.01890 0.01110 -0.00460 0.00210 0.00720 O12 0.01530 0.01580 0.00930 0.00810 0.00800 0.00790 O13 0.01230 0.01860 0.00570 -0.00410 0.00160 0.00220 O14 0.00720 0.01400 0.00710 0.00250 0.00270 0.00540 O15 0.00770 0.01270 0.00740 0.00240 0.00300 0.00530 O16 0.01800 0.01980 0.01130 0.01060 0.00930 0.01040 O17 0.01000 0.01100 0.00590 -0.00340 0.00190 0.00270 O18 0.01250 0.01520 0.02230 -0.00390 0.00190 0.00550