data_global _chemical_name_mineral 'Kraisslite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' _journal_name_full 'Mineralogical Magazine' _journal_volume 76 _journal_year 2012 _journal_page_first 2819 _journal_page_last 2836 _publ_section_title ; Crystal structure of kraisslite, Zn3(Mn,Mg)25(Fe3+,Al)(As3+O3)2[(Si,As5+)O4]10(OH)16, from the Sterling Hill mine, Ogdensburg, Sussex County, New Jersey, USA ; _database_code_amcsd 0019752 _chemical_compound_source 'the Sterling Hill mine, Ogdensburg, Sussex County, New Jersey, USA' _chemical_formula_sum 'Zn2.81 Mn23.39 Mg1.66 Si7.22 Fe.84 Al.16 As4.92 O62 H16' _cell_length_a 8.1821 _cell_length_b 14.1946 _cell_length_c 43.9103 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5099.814 _exptl_crystal_density_diffrn 4.089 _symmetry_space_group_name_H-M 'C 2 2 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' 'x,-y,-z' '1/2+x,1/2-y,-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+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 Zn1 0.14487 0.00000 0.50000 0.75000 0.01403 Mn1 0.14487 0.00000 0.50000 0.25000 0.01403 Zn2 0.23800 0.36425 0.50000 0.72000 0.01380 Mn2 0.23800 0.36425 0.50000 0.28000 0.01380 MnM1 0.02100 0.22186 0.33883 1.00000 0.00978 MnM2 0.02540 0.22262 0.44770 1.00000 0.01122 MnM3 0.03620 0.46448 0.05230 1.00000 0.01109 MnM4 0.03715 0.45962 0.16205 1.00000 0.01161 MnM5 0.10924 0.00933 0.39255 0.78000 0.01027 ZnM5 0.10924 0.00933 0.39255 0.08000 0.01027 MgM5 0.10924 0.00933 0.39255 0.14000 0.01027 MnM6 0.10941 0.00750 0.28318 0.83000 0.01017 ZnM6 0.10941 0.00750 0.28318 0.07000 0.01017 MgM6 0.10941 0.00750 0.28318 0.10000 0.01017 MnM7 0.25716 0.11308 0.10685 0.77000 0.01023 ZnM7 0.25716 0.11308 0.10685 0.08000 0.01023 MgM7 0.25716 0.11308 0.10685 0.15000 0.01023 MnM8 0.25848 0.11432 0.21986 0.85000 0.01205 SiM8 0.25848 0.11432 0.21986 0.07000 0.01205 MgM8 0.25848 0.11432 0.21986 0.08000 0.01205 MnM9 0.26996 0.37826 0.39286 0.78000 0.00997 ZnM9 0.26996 0.37826 0.39286 0.08000 0.00997 MgM9 0.26996 0.37826 0.39286 0.14000 0.00997 MnM10 0.27731 0.38450 0.28114 1.00000 0.01210 MnM11 0.36630 0.31424 0.16118 1.00000 0.00993 MnM12 0.36792 0.31303 0.05229 1.00000 0.01119 MnM13 0.37342 0.16641 0.39146 0.28000 0.00945 MgM13 0.37342 0.16641 0.39146 0.22000 0.00945 FeM13 0.37342 0.16641 0.39146 0.42000 0.00945 AlM13 0.37342 0.16641 0.39146 0.08000 0.00945 As3+ 0.12685 0.33013 0.21500 1.00000 0.00906 As5+T1 0.36021 0.17724 0.29370 1.00000 0.00941 As5+T2 0.37360 0.16654 0.48735 0.24000 0.00669 SiT2 0.37360 0.16654 0.48735 0.76000 0.00669 As5+T3 0.12655 -0.00001 0.04514 0.17000 0.00713 SiT3 0.12655 -0.00001 0.04514 0.83000 0.00713 As5+T4 0.12574 0.33338 0.09945 0.04000 0.00740 SiT4 0.12574 0.33338 0.09945 0.96000 0.00740 As5+T5 0.12740 0.00039 0.15588 0.01000 0.00740 SiT5 0.12740 0.00039 0.15588 0.99000 0.00740 O1 0.05970 0.35285 0.30455 1.00000 0.01300 O2 0.18310 0.22906 0.19354 1.00000 0.01110 O3 0.24430 0.41020 0.19261 1.00000 0.01050 O4 0.18670 0.13288 0.30945 1.00000 0.01220 O5 0.32400 0.20671 0.25743 1.00000 0.02000 O6 0.41110 0.28196 0.30995 1.00000 0.01250 O7 0.50660 0.09615 0.30123 1.00000 0.01720 O8 0.12640 0.33338 0.02492 1.00000 0.01110 O9 0.24770 0.24754 0.47414 1.00000 0.01100 O10 0.31450 0.06353 0.47404 1.00000 0.01030 O11 0.55820 0.18868 0.47408 1.00000 0.01010 O12 0.09620 0.10684 0.03156 1.00000 0.01180 O13 0.12680 0.00047 0.08255 1.00000 0.01030 O14 0.19880 0.46215 0.46857 1.00000 0.01160 O15 0.48110 0.43160 0.03151 1.00000 0.01190 O16 0.05350 0.35184 0.41611 1.00000 0.00950 O17 0.12480 0.33267 0.13628 1.00000 0.01070 O18 0.18840 0.23446 0.08393 1.00000 0.01110 O19 0.24380 0.41399 0.08413 1.00000 0.01000 O20 0.48790 0.41815 0.35938 1.00000 0.01090 O21 0.06300 0.09830 0.14020 1.00000 0.01070 O22 0.12290 0.00186 0.19298 1.00000 0.01000 O23 0.19000 0.48342 0.35819 1.00000 0.01110 O-h1 0.17680 0.13016 0.41875 1.00000 0.01210 O-h2 0.19620 0.49748 0.25168 1.00000 0.01270 O-h3 0.23550 0.25616 0.36447 1.00000 0.01200 O-h4 0.31110 0.05324 0.36331 1.00000 0.01200 O-h5 0.41950 0.28349 0.41901 1.00000 0.01270 O-h6 0.42310 0.18940 0.13633 1.00000 0.01260 O-h7 0.52660 0.08603 0.41902 1.00000 0.01270 O-h8 0.00000 0.09820 0.25000 1.00000 0.02200 O-h9 0.50000 0.39580 0.25000 1.00000 0.01350 H1 0.25300 0.11300 0.43500 1.00000 0.05100 H2 0.09000 0.48600 0.24220 1.00000 0.05100 H3 0.29700 0.27400 0.34620 1.00000 0.05100 H4 0.25200 0.07700 0.34560 1.00000 0.05100 H5 0.34900 0.28100 0.43710 1.00000 0.05100 H6 0.43400 0.13500 0.15000 1.00000 0.05100 H7 0.53900 0.12000 0.43840 1.00000 0.05100 H8 0.00000 0.16720 0.25000 1.00000 0.05100 H9 0.50000 0.32680 0.25000 1.00000 0.05100 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 Zn1 0.01320 0.01550 0.01330 0.00000 0.00000 -0.00286 Mn1 0.01320 0.01550 0.01330 0.00000 0.00000 -0.00286 Zn2 0.01495 0.01365 0.01278 -0.00091 -0.00254 0.00125 Mn2 0.01495 0.01365 0.01278 -0.00091 -0.00254 0.00125 MnM1 0.00959 0.00955 0.01018 0.00010 -0.00126 0.00073 MnM2 0.01050 0.01091 0.01230 0.00056 -0.00085 0.00125 MnM3 0.01100 0.01039 0.01190 -0.00002 -0.00063 0.00124 MnM4 0.00930 0.01250 0.01300 -0.00003 -0.00091 0.00386 MnM5 0.00920 0.01100 0.01060 -0.00037 -0.00157 -0.00024 ZnM5 0.00920 0.01100 0.01060 -0.00037 -0.00157 -0.00024 MgM5 0.00920 0.01100 0.01060 -0.00037 -0.00157 -0.00024 MnM6 0.00960 0.01170 0.00920 0.00075 -0.00007 0.00110 ZnM6 0.00960 0.01170 0.00920 0.00075 -0.00007 0.00110 MgM6 0.00960 0.01170 0.00920 0.00075 -0.00007 0.00110 MnM7 0.00990 0.00980 0.01100 -0.00080 0.00148 0.00033 ZnM7 0.00990 0.00980 0.01100 -0.00080 0.00148 0.00033 MgM7 0.00990 0.00980 0.01100 -0.00080 0.00148 0.00033 MnM8 0.01340 0.01050 0.01230 0.00030 -0.00176 0.00276 SiM8 0.01340 0.01050 0.01230 0.00030 -0.00176 0.00276 MgM8 0.01340 0.01050 0.01230 0.00030 -0.00176 0.00276 MnM9 0.01010 0.00920 0.01050 -0.00067 0.00025 0.00109 ZnM9 0.01010 0.00920 0.01050 -0.00067 0.00025 0.00109 MgM9 0.01010 0.00920 0.01050 -0.00067 0.00025 0.00109 MnM10 0.01036 0.01250 0.01350 -0.00117 0.00122 0.00242 MnM11 0.00965 0.00945 0.01071 -0.00027 0.00163 -0.00090 MnM12 0.01050 0.01079 0.01224 0.00000 0.00126 -0.00020 MnM13 0.00880 0.00870 0.01090 -0.00002 -0.00023 0.00000 MgM13 0.00880 0.00870 0.01090 -0.00002 -0.00023 0.00000 FeM13 0.00880 0.00870 0.01090 -0.00002 -0.00023 0.00000 AlM13 0.00880 0.00870 0.01090 -0.00002 -0.00023 0.00000 As3+ 0.01052 0.00924 0.00743 0.00010 0.00039 -0.00048 As5+T1 0.00921 0.00914 0.00987 -0.00022 -0.00034 0.00014 As5+T2 0.00750 0.00710 0.00560 -0.00010 0.00015 0.00001 SiT2 0.00750 0.00710 0.00560 -0.00010 0.00015 0.00001 As5+T3 0.00740 0.00740 0.00660 -0.00010 -0.00010 0.00022 SiT3 0.00740 0.00740 0.00660 -0.00010 -0.00010 0.00022 As5+T4 0.00800 0.00750 0.00670 -0.00050 -0.00010 -0.00020 SiT4 0.00800 0.00750 0.00670 -0.00050 -0.00010 -0.00020 As5+T5 0.00740 0.00820 0.00660 0.00030 0.00030 -0.00030 SiT5 0.00740 0.00820 0.00660 0.00030 0.00030 -0.00030 O1 0.00940 0.01600 0.01370 -0.00100 0.00020 -0.00140 O2 0.01500 0.00980 0.00860 0.00200 -0.00160 -0.00240 O3 0.01140 0.01060 0.00960 -0.00190 0.00160 -0.00030 O4 0.01040 0.01080 0.01540 -0.00280 0.00240 -0.00200 O5 0.02630 0.02340 0.01020 -0.00350 -0.00400 0.00340 O6 0.01400 0.01000 0.01350 -0.00190 -0.00310 -0.00230 O7 0.01110 0.01460 0.02570 0.00400 0.00210 0.00400 O8 0.01160 0.01390 0.00780 0.00070 -0.00050 0.00050 O9 0.01020 0.01180 0.01120 0.00090 -0.00340 -0.00100 O10 0.01210 0.00940 0.00950 -0.00100 0.00220 -0.00360 O11 0.00790 0.01190 0.01040 -0.00090 0.00090 0.00140 O12 0.01570 0.00930 0.01050 0.00250 0.00190 0.00120 O13 0.01230 0.01230 0.00630 -0.00020 0.00170 -0.00020 O14 0.00910 0.01470 0.01080 -0.00110 0.00000 0.00030 O15 0.01260 0.01010 0.01300 -0.00330 -0.00270 0.00160 O16 0.00840 0.01260 0.00760 -0.00050 -0.00060 -0.00100 O17 0.01290 0.01160 0.00750 -0.00070 -0.00090 0.00160 O18 0.01400 0.00780 0.01140 0.00160 -0.00020 -0.00090 O19 0.01140 0.01150 0.00720 -0.00240 0.00030 0.00030 O20 0.01090 0.01000 0.01190 0.00150 0.00000 -0.00120 O21 0.01230 0.01080 0.00900 0.00190 0.00110 0.00030 O22 0.01270 0.01260 0.00470 0.00140 0.00000 0.00160 O23 0.00930 0.01200 0.01210 -0.00090 -0.00030 -0.00160 O-h1 0.01460 0.01080 0.01080 0.00130 -0.00150 -0.00110 O-h2 0.01360 0.01140 0.01310 -0.00060 0.00020 -0.00350 O-h3 0.01140 0.01440 0.01010 -0.00290 -0.00010 -0.00150 O-h4 0.01160 0.01270 0.01170 0.00210 0.00120 0.00100 O-h5 0.00940 0.01700 0.01180 0.00010 -0.00140 0.00120 O-h6 0.01430 0.01060 0.01300 0.00070 -0.00370 -0.00120 O-h7 0.01530 0.01130 0.01140 -0.00070 0.00090 0.00010 O-h8 0.03000 0.01100 0.02540 0.00000 -0.01560 0.00000 O-h9 0.01280 0.01150 0.01630 0.00000 0.00230 0.00000