data_global _chemical_name_mineral 'Welshite' loop_ _publ_author_name 'Grew E S' 'Barbier J' 'Britten J' 'Halenius U' 'Shearer C K' _journal_name_full 'American Mineralogist' _journal_volume 92 _journal_year 2007 _journal_page_first 80 _journal_page_last 90 _publ_section_title ; The crystal chemistry of welshite, a non-centrosymmetric (P1) aenigmatite- sapphirine-surinamite group mineral ; _database_code_amcsd 0004268 _chemical_formula_sum 'Ca3.78 Mg7.87 Sb3 Mn1.35 Si5.73 Be3.33 Al1.71 Fe.96 As.27 O40' _cell_length_a 10.394 _cell_length_b 10.777 _cell_length_c 8.896 _cell_angle_alpha 105.953 _cell_angle_beta 96.294 _cell_angle_gamma 124.948 _cell_volume 738.874 _exptl_crystal_density_diffrn 3.895 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz '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 CaM8A -0.18235 -0.60723 -0.40103 1.00000 0.01295 MgM7A -0.98340 -0.73430 -0.26640 1.00000 0.00900 SbM7 0.00111 0.73408 0.26722 1.00000 0.00660 MgM1 0.00014 0.00010 0.50002 0.87000 0.00770 MnM1 0.00014 0.00010 0.50002 0.13000 0.00770 MgM2 0.01798 0.50023 0.99824 0.92000 0.00730 MnM2 0.01798 0.50023 0.99824 0.08000 0.00730 MgM3 0.32390 0.84820 0.17610 0.95000 0.00780 MnM3 0.32390 0.84820 0.17610 0.05000 0.00780 MgM4 0.77950 0.82360 0.15110 0.94000 0.00820 MnM4 0.77950 0.82360 0.15110 0.06000 0.00820 MgM5 0.10217 0.93896 0.05910 0.66000 0.00800 MnM5 0.10217 0.93896 0.05910 0.34000 0.00800 MgM6 0.60094 0.93429 0.06176 0.64000 0.00850 MnM6 0.60094 0.93429 0.06176 0.36000 0.00850 CaM8 0.21764 0.61485 0.39909 0.89000 0.01173 MnM8 0.21764 0.61485 0.39909 0.11000 0.01173 CaM9 0.65965 0.60580 0.38813 0.97000 0.01094 MnM9 0.65965 0.60580 0.38813 0.03000 0.01094 SbM3A -0.30241 -0.85907 -0.16766 1.00000 0.00697 SbM4A -0.77663 -0.83350 -0.14338 1.00000 0.00631 MgM5A -0.08760 -0.94310 -0.04950 0.91000 0.00730 MnM5A -0.08760 -0.94310 -0.04950 0.09000 0.00730 MgM6A -0.59630 -0.95760 -0.05150 0.98000 0.00780 MnM6A -0.59630 -0.95760 -0.05150 0.02000 0.00780 CaM9A -0.65242 -0.59444 -0.39025 0.92000 0.01082 MnM9A -0.65242 -0.59444 -0.39025 0.08000 0.01082 SiT1 0.48339 0.23642 0.33405 1.00000 0.00690 BeT4 0.28280 0.33760 0.22930 1.00000 0.00960 AlT6A -0.35486 -0.56862 -0.05331 0.56000 0.00665 FeT6A -0.35486 -0.56862 -0.05331 0.44000 0.00665 SiT2 0.99016 0.23313 0.34155 0.99000 0.00690 AsT2 0.99016 0.23313 0.34155 0.01000 0.00690 BeT3 0.79500 0.34040 0.23650 0.52000 0.00690 AlT3 0.79500 0.34040 0.23650 0.48000 0.00690 FeT5 0.36557 0.05528 0.56726 0.52000 0.00721 AlT5 0.36557 0.05528 0.56726 0.48000 0.00721 SiT6 0.37304 0.55842 0.06359 0.87000 0.00710 AsT6 0.37304 0.55842 0.06359 0.13000 0.00710 BeT1A -0.46760 -0.23390 -0.33430 1.00000 0.00940 BeT2A -0.97120 -0.23480 -0.34450 0.81000 0.00810 AlT2A -0.97120 -0.23480 -0.34450 0.19000 0.00810 SiT3A -0.77682 -0.34095 -0.23952 0.97000 0.00650 AsT3A -0.77682 -0.34095 -0.23952 0.03000 0.00650 SiT4A -0.26661 -0.33449 -0.23107 1.00000 0.00660 SiT5A -0.35996 -0.06611 -0.55804 0.90000 0.00650 AsT5A -0.35996 -0.06611 -0.55804 0.10000 0.00650 O1 0.36180 0.06120 0.16990 1.00000 0.00910 O2 0.86120 0.06050 0.17310 1.00000 0.00950 O3 0.46360 0.03390 0.73000 1.00000 0.01020 O4 0.03010 0.93390 0.27570 1.00000 0.01010 O5 0.24070 0.85260 0.38570 1.00000 0.01130 O6 0.25800 0.14170 0.63670 1.00000 0.01000 O7 0.51720 0.20620 0.49800 1.00000 0.00970 O8 0.04390 0.21410 0.50850 1.00000 0.00810 O9 0.90490 0.32210 0.37450 1.00000 0.01160 O10 0.40690 0.33310 0.36300 1.00000 0.00920 O11 0.65810 0.16680 0.05170 1.00000 0.00860 O12 0.16380 0.16960 0.05860 1.00000 0.00870 O13 0.53650 0.70560 0.04020 1.00000 0.01030 O14 0.06670 0.72490 0.06820 1.00000 0.00930 O15 0.25690 0.60810 0.11910 1.00000 0.00910 O16 0.26710 0.38590 0.87880 1.00000 0.00730 O17 0.41640 0.50030 0.19790 1.00000 0.01010 O18 0.95330 0.51770 0.22030 1.00000 0.01010 O19 0.16910 0.36230 0.32160 1.00000 0.00890 O20 0.67260 0.36640 0.33040 1.00000 0.01020 O1A -0.34170 -0.06050 -0.16730 1.00000 0.00760 O2A -0.83520 -0.05060 -0.17030 1.00000 0.00750 O3A -0.43870 -0.04440 -0.70670 1.00000 0.00980 O4A -0.00530 -0.93660 -0.26320 1.00000 0.00690 O5A -0.24840 -0.88080 -0.38660 1.00000 0.00760 O6A -0.24710 -0.12150 -0.60780 1.00000 0.00980 O7A -0.49660 -0.20050 -0.49820 1.00000 0.00960 O8A -0.03470 -0.21860 -0.51810 1.00000 0.00790 O9A -0.88150 -0.32050 -0.36870 1.00000 0.00890 O10A -0.38840 -0.33070 -0.35850 1.00000 0.00890 O11A -0.65390 -0.17610 -0.06140 1.00000 0.00800 O12A -0.14800 -0.16760 -0.05940 1.00000 0.00840 O13A -0.54620 -0.73330 -0.03700 1.00000 0.01010 O14A -0.06600 -0.73770 -0.06430 1.00000 0.00850 O15A -0.24010 -0.63820 -0.13850 1.00000 0.01000 O16A -0.24020 -0.38910 -0.85140 1.00000 0.00920 O17A -0.39650 -0.49840 -0.19940 1.00000 0.01020 O18A -0.92330 -0.50770 -0.21750 1.00000 0.00770 O19A -0.15370 -0.36270 -0.32200 1.00000 0.01100 O20A -0.66170 -0.36900 -0.33100 1.00000 0.00750 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 CaM8A 0.01160 0.01530 0.01330 0.00920 0.00290 0.00610 MgM7A 0.00970 0.00940 0.00790 0.00580 0.00430 0.00370 SbM7 0.00631 0.00714 0.00669 0.00446 0.00241 0.00267 MgM1 0.00830 0.00820 0.00580 0.00540 0.00140 0.00170 MnM1 0.00830 0.00820 0.00580 0.00540 0.00140 0.00170 MgM2 0.00770 0.00540 0.00590 0.00380 0.00160 0.00060 MnM2 0.00770 0.00540 0.00590 0.00380 0.00160 0.00060 MgM3 0.00740 0.00850 0.00800 0.00470 0.00340 0.00480 MnM3 0.00740 0.00850 0.00800 0.00470 0.00340 0.00480 MgM4 0.00950 0.00910 0.00830 0.00650 0.00370 0.00470 MnM4 0.00950 0.00910 0.00830 0.00650 0.00370 0.00470 MgM5 0.00680 0.00890 0.01030 0.00480 0.00370 0.00640 MnM5 0.00680 0.00890 0.01030 0.00480 0.00370 0.00640 MgM6 0.00760 0.01120 0.00970 0.00640 0.00410 0.00670 MnM6 0.00760 0.01120 0.00970 0.00640 0.00410 0.00670 CaM8 0.01280 0.01120 0.01140 0.00810 0.00190 0.00460 MnM8 0.01280 0.01120 0.01140 0.00810 0.00190 0.00460 CaM9 0.00900 0.01060 0.00990 0.00430 0.00390 0.00440 MnM9 0.00900 0.01060 0.00990 0.00430 0.00390 0.00440 SbM3A 0.00568 0.00645 0.00894 0.00378 0.00267 0.00341 SbM4A 0.00595 0.00769 0.00564 0.00450 0.00204 0.00265 MgM5A 0.00510 0.00770 0.00760 0.00400 0.00120 0.00210 MnM5A 0.00510 0.00770 0.00760 0.00400 0.00120 0.00210 MgM6A 0.00780 0.00870 0.00880 0.00620 0.00340 0.00330 MnM6A 0.00780 0.00870 0.00880 0.00620 0.00340 0.00330 CaM9A 0.00950 0.00960 0.01250 0.00530 0.00450 0.00500 MnM9A 0.00950 0.00960 0.01250 0.00530 0.00450 0.00500 SiT1 0.00640 0.00620 0.00570 0.00350 0.00020 0.00150 BeT4 0.01000 0.01400 0.00900 0.00800 0.00600 0.00700 AlT6A 0.00560 0.00610 0.00660 0.00350 0.00130 0.00150 FeT6A 0.00560 0.00610 0.00660 0.00350 0.00130 0.00150 SiT2 0.00680 0.00670 0.00600 0.00400 0.00150 0.00200 AsT2 0.00680 0.00670 0.00600 0.00400 0.00150 0.00200 BeT3 0.00590 0.00900 0.00490 0.00430 0.00200 0.00260 AlT3 0.00590 0.00900 0.00490 0.00430 0.00200 0.00260 FeT5 0.00750 0.00740 0.00590 0.00480 0.00110 0.00200 AlT5 0.00750 0.00740 0.00590 0.00480 0.00110 0.00200 SiT6 0.00580 0.00680 0.00760 0.00390 0.00180 0.00200 AsT6 0.00580 0.00680 0.00760 0.00390 0.00180 0.00200 BeT1A 0.00900 0.00700 0.00800 0.00500 0.00000 -0.00100 BeT2A 0.00900 0.00770 0.00820 0.00560 0.00220 0.00350 AlT2A 0.00900 0.00770 0.00820 0.00560 0.00220 0.00350 SiT3A 0.00540 0.00590 0.00620 0.00270 0.00200 0.00220 AsT3A 0.00540 0.00590 0.00620 0.00270 0.00200 0.00220 SiT4A 0.00630 0.00660 0.00520 0.00390 0.00080 0.00130 SiT5A 0.00620 0.00670 0.00510 0.00370 0.00190 0.00150 AsT5A 0.00620 0.00670 0.00510 0.00370 0.00190 0.00150 O1 0.01100 0.00800 0.00570 0.00540 0.00160 0.00130 O2 0.01100 0.00650 0.01000 0.00550 0.00260 0.00300 O3 0.00660 0.01500 0.00830 0.00700 0.00220 0.00440 O4 0.00890 0.00960 0.01190 0.00610 0.00170 0.00470 O5 0.00780 0.01400 0.01300 0.00680 0.00240 0.00870 O6 0.00820 0.01090 0.00820 0.00450 0.00340 0.00410 O7 0.00920 0.01060 0.00830 0.00560 0.00200 0.00480 O8 0.01110 0.00970 0.00580 0.00790 0.00260 0.00300 O9 0.01280 0.01530 0.01140 0.01040 0.00500 0.00700 O10 0.00790 0.00910 0.00970 0.00480 0.00270 0.00430 O11 0.00930 0.00960 0.00760 0.00640 0.00260 0.00320 O12 0.01100 0.00670 0.00700 0.00540 0.00350 0.00130 O13 0.00630 0.01300 0.01100 0.00500 0.00400 0.00610 O14 0.00900 0.01110 0.00750 0.00640 0.00240 0.00340 O15 0.00670 0.00810 0.01140 0.00470 0.00240 0.00280 O16 0.01190 0.00610 0.00690 0.00690 0.00430 0.00280 O17 0.00680 0.00700 0.01340 0.00210 0.00330 0.00570 O18 0.01300 0.01000 0.00970 0.00760 0.00530 0.00410 O19 0.00880 0.00830 0.00800 0.00510 0.00390 0.00140 O20 0.00630 0.00840 0.01150 0.00300 0.00290 0.00300 O1A 0.01200 0.00560 0.00620 0.00680 0.00260 0.00110 O2A 0.00930 0.00740 0.00450 0.00610 -0.00140 0.00020 O3A 0.00840 0.00830 0.00880 0.00380 0.00110 0.00300 O4A 0.00600 0.00630 0.00540 0.00350 0.00100 0.00020 O5A 0.00600 0.00610 0.00450 0.00120 0.00220 0.00060 O6A 0.00980 0.01130 0.00820 0.00710 0.00230 0.00290 O7A 0.01130 0.00920 0.00740 0.00570 0.00310 0.00430 O8A 0.00860 0.01070 0.00970 0.00650 0.00680 0.00820 O9A 0.01190 0.01010 0.00850 0.00910 0.00260 0.00340 O10A 0.01050 0.00930 0.00690 0.00690 0.00090 0.00240 O11A 0.00530 0.00800 0.00610 0.00270 0.00160 0.00100 O12A 0.00880 0.00860 0.00510 0.00530 0.00140 0.00070 O13A 0.01000 0.00900 0.01100 0.00560 0.00370 0.00520 O14A 0.00740 0.00880 0.00930 0.00520 0.00250 0.00360 O15A 0.00920 0.00660 0.01200 0.00360 0.00430 0.00390 O16A 0.00600 0.01100 0.00870 0.00580 -0.00020 0.00210 O17A 0.00960 0.01050 0.00840 0.00510 0.00360 0.00410 O18A 0.00680 0.00750 0.00700 0.00310 0.00330 0.00390 O19A 0.00820 0.00990 0.01380 0.00570 0.00390 0.00360 O20A 0.00820 0.00550 0.00750 0.00390 0.00330 0.00180