data_global _chemical_name_mineral 'Arrojadite-(KNa)' loop_ _publ_author_name 'Steele I M' _journal_name_full 'General Meeting of the International Mineralogical Association' _journal_volume 18 _journal_year 2002 _journal_page_first MO2 _journal_page_last 117 _publ_section_title ; Arrojadite: variations in space group and composition based on four new refinements Sample: arropala ; _database_code_amcsd 0012658 _chemical_compound_source 'Palermo No. 1 mine, Groton, New Hampshire, USA' _chemical_formula_sum 'Al Sr.23 Ca.23 Fe11.69 Ba.06 K.68 Na4.459 Mg1.85 P12 O50' _cell_length_a 16.531 _cell_length_b 10.0040 _cell_length_c 24.644 _cell_angle_alpha 90.00 _cell_angle_beta 105.943 _cell_angle_gamma 90.00 _cell_volume 3918.765 _exptl_crystal_density_diffrn 3.497 _symmetry_space_group_name_H-M 'C c' 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' 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 Al 0.26167 0.99887 0.20654 1.00000 0.00490 Sr 0.48669 0.71368 0.18636 0.23000 0.01368 Ca 0.48669 0.71368 0.18636 0.23000 0.01368 Fe 0.48669 0.71368 0.18636 0.54000 0.01368 Ba 0.75613 0.50461 -0.04781 0.06000 0.01970 K1A 0.75613 0.50461 -0.04781 0.51000 0.01970 K1B 0.76050 0.64460 -0.04410 0.17000 0.00820 Na1 0.28040 0.68320 -0.01886 0.58900 0.01870 Na2A 0.13450 0.01180 0.08591 0.94500 0.02470 Na2B 0.87846 0.48930 0.32899 0.94700 0.00980 Na3A 0.26140 0.50230 0.20652 0.99800 0.01150 Na3B 0.55256 0.05390 0.25049 0.98000 0.01160 Fe1 0.98516 0.88337 0.18470 0.96000 0.00750 Mg1 0.98516 0.88337 0.18470 0.04000 0.00750 Fe2A 0.04671 0.51112 -0.06381 0.98000 0.00960 Mg2A 0.04671 0.51112 -0.06381 0.02000 0.00960 Fe2B 0.47272 0.50570 -0.02527 0.91000 0.00670 Mg2B 0.47272 0.50570 -0.02527 0.09000 0.00670 Fe3A 0.37110 0.51504 -0.15429 0.52000 0.00550 Mg3A 0.37110 0.51504 -0.15429 0.48000 0.00550 Fe3B 0.15387 0.51177 0.06580 0.56000 0.00490 Mg3B 0.15387 0.51177 0.06580 0.44000 0.00490 Fe4A 0.23606 0.74611 -0.19800 0.82000 0.00470 Mg4A 0.23606 0.74611 -0.19800 0.18000 0.00470 Fe4B 0.27880 0.74836 0.10850 0.84000 0.00600 Mg4B 0.27880 0.74836 0.10850 0.16000 0.00600 Fe5A 0.22744 0.75219 0.30433 0.99000 0.00510 Mg5A 0.22744 0.75219 0.30433 0.01000 0.00510 Fe5B 0.79347 0.74065 0.10695 0.99000 0.00580 Mg5B 0.79347 0.74065 0.10695 0.01000 0.00580 Fe6A 0.05591 0.80261 0.35348 0.90000 0.00790 Mg6A 0.05591 0.80261 0.35348 0.10000 0.00790 Fe6B 0.96393 0.69474 0.05822 0.93000 0.00660 Mg6B 0.96393 0.69474 0.05822 0.07000 0.00660 Fe7A 0.48162 0.79830 0.04887 0.89000 0.00660 Mg7A 0.48162 0.79830 0.04887 0.11000 0.00660 Fe7B 0.04223 0.78902 -0.13981 0.86000 0.00640 Mg7B 0.04223 0.78902 -0.13981 0.14000 0.00640 P1A 0.87477 0.00588 0.07462 1.00000 0.00520 P1B 0.18060 0.49527 -0.12937 1.00000 0.00670 P2A 0.39013 0.95864 0.13120 1.00000 0.00530 P2B 0.13162 0.96699 -0.21767 1.00000 0.00490 P3A 0.13681 0.74684 0.16906 1.00000 0.00440 P3B 0.88714 0.74808 0.24583 1.00000 0.00500 P4A 0.65834 0.76867 0.16115 1.00000 0.00450 P4B 0.36724 0.73522 0.25388 1.00000 0.00540 P5A 0.88967 0.72444 -0.08280 1.00000 0.00580 P5B 0.12898 0.77651 0.49440 1.00000 0.00600 P6A 0.40234 0.79605 -0.08916 1.00000 0.00790 P6B 0.11464 0.79483 0.00011 1.00000 0.00790 O1A 0.23730 0.46790 -0.06651 1.00000 0.02200 O1B 0.94030 0.04010 0.13059 1.00000 0.01110 O2A 0.14700 0.63500 0.34113 1.00000 0.00690 O2B 0.87230 0.85250 0.06839 1.00000 0.00830 O3A 0.24030 0.56020 -0.15950 1.00000 0.01070 O3B 0.28680 0.55940 0.07475 1.00000 0.00680 O4A 0.10860 0.58280 -0.12411 1.00000 0.01640 O4B 0.40240 0.57520 0.02679 1.00000 0.01440 O5A 0.13410 0.84640 -0.17891 1.00000 0.00790 O5B 0.38640 0.83850 0.09027 1.00000 0.00860 O6A 0.38480 0.09490 0.10266 1.00000 0.00860 O6B 0.13970 0.10150 -0.18755 1.00000 0.00860 O7A 0.47010 0.93590 0.17945 1.00000 0.00970 O7B 0.05020 0.96300 -0.26660 1.00000 0.00780 O8A 0.30800 0.94120 0.15010 1.00000 0.00560 O8B 0.21090 0.94320 -0.23855 1.00000 0.00660 O9A 0.17550 0.66550 0.12955 1.00000 0.00680 O9B 0.84380 0.83320 0.28145 1.00000 0.00890 O10A 0.16620 0.89250 0.17222 1.00000 0.00690 O10B 0.85710 0.60270 0.24318 1.00000 0.00590 O11A 0.15950 0.68030 0.22693 1.00000 0.00760 O11B 0.86820 0.81190 0.18562 1.00000 0.00930 O12A 0.03940 0.75090 0.14521 1.00000 0.00690 O12B 0.98350 0.75490 0.26869 1.00000 0.01010 O13A 0.66590 0.81870 0.22086 1.00000 0.00750 O13B 0.35580 0.68560 0.19318 1.00000 0.00740 O14A 0.69460 0.87210 0.12729 1.00000 0.00630 O14B 0.33270 0.63070 0.28725 1.00000 0.00750 O15A 0.56640 0.73470 0.13112 1.00000 0.00930 O15B 0.46010 0.76500 0.27885 1.00000 0.00850 O16A 0.71450 0.64340 0.16005 1.00000 0.00520 O16B 0.31040 0.85830 0.25525 1.00000 0.00660 O17A 0.89460 0.87880 -0.08334 1.00000 0.01380 O17B 0.11840 0.62320 0.49746 1.00000 0.01760 O18A 0.80710 0.67770 -0.12400 1.00000 0.00920 O18B 0.21230 0.82170 0.53560 1.00000 0.01080 O19A 0.96220 0.66470 -0.10367 1.00000 0.01050 O19B 0.05530 0.84060 0.51341 1.00000 0.01250 O20A 0.89430 0.67290 -0.02411 1.00000 0.01290 O20B 0.12670 0.82170 0.43494 1.00000 0.01070 O21A 0.40680 0.84610 -0.03002 1.00000 0.03100 O21B 0.10210 0.85340 -0.05808 1.00000 0.02540 O22A 0.41210 0.64400 -0.08930 1.00000 0.00960 O22B 0.10910 0.64070 -0.00151 1.00000 0.00920 O23A 0.31880 0.83780 -0.12982 1.00000 0.00750 O23B 0.20150 0.83540 0.03764 1.00000 0.01390 O24A 0.47410 0.85900 -0.10990 1.00000 0.01830 O24B 0.04360 0.84980 0.02553 1.00000 0.01540 O25A 0.49340 0.49750 -0.15736 1.00000 0.00950 O25B 0.03050 0.49890 0.07229 1.00000 0.00770 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 Al 0.00550 0.00280 0.00640 -0.00030 0.00180 0.00020 Sr 0.01490 0.01140 0.01480 0.00140 0.00430 0.00100 Ca 0.01490 0.01140 0.01480 0.00140 0.00430 0.00100 Fe 0.01490 0.01140 0.01480 0.00140 0.00430 0.00100 Ba 0.01200 0.02870 0.02140 0.00370 0.00940 0.00330 K1A 0.01200 0.02870 0.02140 0.00370 0.00940 0.00330 Na1 0.01500 0.02400 0.01700 0.01370 0.00510 0.01100 Na2A 0.04500 0.00620 0.01230 -0.00480 -0.00990 0.00190 Na2B 0.01550 0.00410 0.00740 -0.00180 -0.00100 0.00000 Na3A 0.01500 0.00580 0.01120 -0.00180 -0.00090 -0.00080 Na3B 0.00990 0.01290 0.00970 -0.00210 -0.00140 -0.00220 Fe1 0.00730 0.00600 0.00960 -0.00150 0.00270 -0.00320 Mg1 0.00730 0.00600 0.00960 -0.00150 0.00270 -0.00320 Fe2A 0.01410 0.00670 0.00690 -0.00190 0.00100 -0.00150 Mg2A 0.01410 0.00670 0.00690 -0.00190 0.00100 -0.00150 Fe2B 0.00810 0.00560 0.00540 -0.00050 -0.00010 -0.00050 Mg2B 0.00810 0.00560 0.00540 -0.00050 -0.00010 -0.00050 Fe3A 0.00700 0.00390 0.00530 0.00010 0.00120 -0.00060 Mg3A 0.00700 0.00390 0.00530 0.00010 0.00120 -0.00060 Fe3B 0.00600 0.00280 0.00500 0.00080 0.00010 0.00090 Mg3B 0.00600 0.00280 0.00500 0.00080 0.00010 0.00090 Fe4A 0.00630 0.00280 0.00470 0.00130 0.00080 0.00020 Mg4A 0.00630 0.00280 0.00470 0.00130 0.00080 0.00020 Fe4B 0.00580 0.00400 0.00740 0.00030 0.00070 -0.00050 Mg4B 0.00580 0.00400 0.00740 0.00030 0.00070 -0.00050 Fe5A 0.00590 0.00400 0.00500 0.00000 0.00070 -0.00100 Mg5A 0.00590 0.00400 0.00500 0.00000 0.00070 -0.00100 Fe5B 0.00640 0.00460 0.00600 -0.00020 0.00090 0.00060 Mg5B 0.00640 0.00460 0.00600 -0.00020 0.00090 0.00060 Fe6A 0.00930 0.00840 0.00550 -0.00090 0.00140 0.00040 Mg6A 0.00930 0.00840 0.00550 -0.00090 0.00140 0.00040 Fe6B 0.00850 0.00590 0.00520 0.00040 0.00150 0.00020 Mg6B 0.00850 0.00590 0.00520 0.00040 0.00150 0.00020 Fe7A 0.00850 0.00710 0.00400 0.00270 0.00100 -0.00070 Mg7A 0.00850 0.00710 0.00400 0.00270 0.00100 -0.00070 Fe7B 0.00780 0.00620 0.00480 -0.00140 0.00110 0.00080 Mg7B 0.00780 0.00620 0.00480 -0.00140 0.00110 0.00080 P1A 0.00720 0.00350 0.00520 -0.00010 0.00180 -0.00050 P1B 0.00950 0.00440 0.00690 -0.00150 0.00350 -0.00050 P2A 0.00730 0.00330 0.00530 0.00000 0.00160 0.00040 P2B 0.00610 0.00350 0.00450 -0.00050 0.00080 -0.00050 P3A 0.00560 0.00340 0.00410 0.00030 0.00080 0.00040 P3B 0.00580 0.00330 0.00570 -0.00080 0.00100 -0.00020 P4A 0.00610 0.00280 0.00450 -0.00010 0.00160 -0.00070 P4B 0.00710 0.00340 0.00480 0.00060 0.00020 0.00090 P5A 0.00860 0.00370 0.00460 0.00150 0.00080 -0.00040 P5B 0.00640 0.00440 0.00690 -0.00060 0.00140 0.00030 P6A 0.01140 0.00240 0.00770 0.00040 -0.00110 -0.00050 P6B 0.00790 0.00540 0.00760 -0.00160 -0.00260 0.00000 O1A 0.02000 0.03800 0.00630 -0.00400 0.00150 0.00370 O1B 0.01400 0.00710 0.00920 0.00150 -0.00140 -0.00080 O2A 0.01000 0.00330 0.00780 0.00190 0.00280 0.00040 O2B 0.01100 0.00530 0.01040 -0.00110 0.00500 0.00000 O3A 0.01300 0.00750 0.01340 -0.00200 0.00700 -0.00150 O3B 0.00520 0.00540 0.00940 0.00010 0.00130 -0.00340 O4A 0.02100 0.00910 0.02500 0.00180 0.01570 -0.00020 O4B 0.02100 0.01200 0.01440 0.00410 0.01220 0.00480 O5A 0.01100 0.00570 0.00760 -0.00180 0.00410 -0.00090 O5B 0.01100 0.00490 0.01100 -0.00240 0.00480 -0.00670 O6A 0.01100 0.00510 0.01160 0.00200 0.00520 0.00200 O6B 0.01200 0.00620 0.00750 0.00050 0.00240 0.00090 O7A 0.00800 0.01170 0.00840 0.00380 0.00120 0.00330 O7B 0.01100 0.00480 0.00580 -0.00280 -0.00070 0.00080 O8A 0.00450 0.00570 0.00840 -0.00240 0.00500 -0.00070 O8B 0.00800 0.00470 0.00570 -0.00110 -0.00130 0.00030 O9A 0.00800 0.00560 0.00780 0.00080 0.00300 -0.00180 O9B 0.01200 0.00670 0.00980 -0.00140 0.00590 0.00040 O10A 0.01200 0.00180 0.00700 0.00190 0.00210 0.00180 O10B 0.00590 0.00520 0.00550 -0.00160 -0.00070 -0.00190 O11A 0.01000 0.00800 0.00530 -0.00140 0.00200 -0.00220 O11B 0.01200 0.00700 0.00870 -0.00010 0.00190 0.00430 O12A 0.00440 0.00600 0.01100 -0.00260 0.00310 -0.00320 O12B 0.01000 0.00490 0.01400 0.00050 0.00160 -0.00280 O13A 0.01200 0.00390 0.00690 0.00240 0.00360 -0.00030 O13B 0.01100 0.00600 0.00550 0.00070 0.00230 -0.00210 O14A 0.00690 0.00550 0.00520 -0.00030 -0.00030 0.00160 O14B 0.01200 0.00420 0.00680 0.00070 0.00440 -0.00030 O15A 0.00400 0.01030 0.01170 -0.00010 -0.00060 -0.00120 O15B 0.00700 0.00670 0.01040 -0.00240 0.00050 0.00150 O16A 0.00780 0.00190 0.00580 0.00060 0.00190 -0.00160 O16B 0.00800 0.00500 0.00520 0.00150 -0.00070 0.00140 O17A 0.01800 0.00560 0.01230 0.00130 -0.00580 0.00000 O17B 0.02700 0.00470 0.01400 0.00060 -0.00700 0.00280 O18A 0.01000 0.00890 0.00790 0.00120 0.00090 -0.00020 O18B 0.00900 0.00880 0.01030 -0.00300 -0.00400 0.00480 O19A 0.00900 0.01200 0.01080 0.00140 0.00210 -0.00430 O19B 0.00900 0.01900 0.00980 0.00420 0.00390 -0.00230 O20A 0.01400 0.01500 0.00930 -0.00570 0.00340 0.00040 O20B 0.01600 0.01170 0.00400 -0.00120 0.00240 0.00140 O21A 0.05300 0.02000 0.01000 0.02500 -0.00900 -0.00510 O21B 0.03900 0.01800 0.00900 -0.01900 -0.01000 0.00770 O22A 0.01800 0.00010 0.00910 -0.00320 0.00060 0.00150 O22B 0.01200 0.00580 0.00790 -0.00400 0.00000 0.00060 O23A 0.01400 0.00300 0.00500 0.00050 0.00210 -0.00210 O23B 0.01500 0.01300 0.01200 -0.00770 0.00000 0.00060 O24A 0.01000 0.01100 0.02800 -0.00380 -0.00440 0.00650 O24B 0.01200 0.01000 0.02200 0.00390 -0.00010 -0.00760 O25A 0.00600 0.01100 0.01200 -0.00170 0.00290 -0.00520 O25B 0.01200 0.00250 0.00700 -0.00220 0.00010 -0.00100