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 0018636 _chemical_compound_source 'Bok se Puts, Namaqualand, South Africa' _chemical_formula_sum 'Al13.571 Fe.8 Mg1.634 Si4 B3.58 O37' _cell_length_a 7.98539 _cell_length_b 8.15541 _cell_length_c 11.40210 _cell_angle_alpha 110.4360 _cell_angle_beta 110.8720 _cell_angle_gamma 84.6780 _cell_volume 649.732 _exptl_crystal_density_diffrn 3.050 _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 0.66192 0.16733 0.08260 0.78300 0.00929 Fe41 0.66192 0.16733 0.08260 0.21700 0.00929 Al61 0.00000 0.00000 0.00000 1.00000 0.00683 Al62 0.00671 0.00199 0.25638 1.00000 0.00612 Al63 0.00000 0.00000 0.50000 1.00000 0.00540 Al64 0.50000 0.50000 0.00000 1.00000 0.00655 Al65 0.50456 0.49514 0.25061 1.00000 0.00575 Al66 0.50000 0.50000 0.50000 1.00000 0.00536 Al51 0.15283 0.31745 0.74137 1.00000 0.00584 Al52 0.22941 0.67772 0.35219 1.00000 0.00560 Mg5 0.12025 0.31542 0.23506 0.81700 0.00740 Fe5 0.12025 0.31542 0.23506 0.18300 0.00740 Si41 0.64956 0.15545 0.33546 1.00000 0.00552 Si42 0.35016 0.84060 0.18110 1.00000 0.00553 B31 0.22515 0.26990 0.50164 1.00000 0.00672 B32 0.22600 0.26460 -0.00535 0.79000 0.00670 Al42 0.27070 0.21000 -0.00708 0.00250 0.21000 O1 0.02702 0.54357 0.26885 1.00000 0.01035 O2 0.15864 0.19994 -0.14743 1.00000 0.00937 O3 0.16194 0.20289 0.57573 1.00000 0.00791 O4 0.61719 0.27323 0.23757 1.00000 0.00986 O5 0.62422 0.27660 -0.03869 1.00000 0.01022 O6 0.63271 0.28717 0.47623 1.00000 0.00777 O7 0.64337 0.56281 0.17692 1.00000 0.00755 O8 0.64064 0.60339 -0.06241 1.00000 0.00812 O9 0.36152 0.70819 0.26222 1.00000 0.00801 O10 0.35213 0.44885 0.32593 1.00000 0.00662 O11 0.15243 0.19777 0.06348 1.00000 0.01200 O12 0.10159 -0.12354 0.37161 1.00000 0.00920 O13 0.15812 0.20010 0.36580 1.00000 0.00974 O14 0.15216 -0.07588 0.14696 1.00000 0.00770 O15 -0.14790 0.08200 0.36108 1.00000 0.00738 O16 -0.10002 0.12373 0.13351 1.00000 0.01244 O17 0.34910 0.40594 0.56551 1.00000 0.00733 O18 0.50411 -0.00623 0.26882 1.00000 0.01161 O19A 0.58950 -0.04940 0.01110 0.21000 0.00900 O19B 0.50000 0.00000 0.00000 0.58000 0.01420 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 0.01040 0.01250 0.00710 0.00284 0.00437 0.00502 Fe41 0.01040 0.01250 0.00710 0.00284 0.00437 0.00502 Al61 0.00883 0.00622 0.00482 0.00109 0.00219 0.00153 Al62 0.00747 0.00563 0.00676 0.00080 0.00358 0.00287 Al63 0.00634 0.00524 0.00449 0.00081 0.00210 0.00142 Al64 0.00831 0.00681 0.00474 -0.00005 0.00217 0.00223 Al65 0.00649 0.00622 0.00538 0.00046 0.00273 0.00233 Al66 0.00593 0.00557 0.00439 0.00054 0.00159 0.00175 Al51 0.00537 0.00683 0.00537 0.00071 0.00190 0.00221 Al52 0.00501 0.00627 0.00580 0.00086 0.00198 0.00242 Mg5 0.01300 0.01000 0.00800 -0.00150 0.00260 0.00280 Fe5 0.00680 0.00190 0.00600 0.00040 0.00380 0.00110 Si41 0.00545 0.00545 0.00565 0.00072 0.00196 0.00195 Si42 0.00564 0.00549 0.00567 0.00060 0.00215 0.00202 B31 0.00670 0.00710 0.00650 -0.00050 0.00240 0.00210 B32 0.00650 0.00870 0.00480 -0.00220 0.00150 0.00200 O1 0.00630 0.01020 0.01310 0.00010 0.00240 0.00320 O2 0.00930 0.01000 0.00980 -0.00190 0.00260 0.00460 O3 0.00910 0.00890 0.00640 -0.00200 0.00330 0.00230 O4 0.01050 0.00870 0.01180 0.00340 0.00400 0.00560 O5 0.01070 0.01000 0.00960 0.00340 0.00510 0.00200 O6 0.00880 0.00800 0.00580 0.00260 0.00220 0.00220 O7 0.00630 0.01130 0.00560 -0.00130 0.00200 0.00310 O8 0.01020 0.00770 0.00630 -0.00210 0.00290 0.00160 O9 0.00970 0.00780 0.00930 0.00260 0.00530 0.00480 O10 0.00560 0.00880 0.00600 0.00060 0.00210 0.00290 O11 0.01270 0.01450 0.00920 -0.00220 0.00260 0.00490 O12 0.01310 0.01010 0.00840 0.00660 0.00730 0.00580 O13 0.01070 0.01180 0.00550 -0.00280 0.00180 0.00170 O14 0.00710 0.00960 0.00740 0.00230 0.00300 0.00390 O15 0.00700 0.00920 0.00730 0.00310 0.00330 0.00430 O16 0.01860 0.01330 0.00970 0.00820 0.00850 0.00730 O17 0.00720 0.00820 0.00640 -0.00220 0.00190 0.00210 O18 0.01040 0.01100 0.01190 -0.00370 0.00240 0.00270 O19A 0.01810 0.01180 0.01110 -0.00500 0.00440 0.00140 O19B 0.01000 0.00530 0.00950 -0.00380 0.00220 0.00010