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: red06ye ; _database_code_amcsd 0012657 _chemical_compound_source 'Rapid Creek, Yukon, Canada' _chemical_formula_sum 'Al Ca.984 K.902 Na4.858 (Fe10.54 Mg2.46) P12 O50' _cell_length_a 16.549 _cell_length_b 10.053 _cell_length_c 24.618 _cell_angle_alpha 90.00 _cell_angle_beta 106.55 _cell_angle_gamma 90.00 _cell_volume 3925.949 _exptl_crystal_density_diffrn 3.440 _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 0.26188 0.99948 0.20675 1.00000 0.00900 Ca 0.49493 0.72432 0.19056 0.98400 0.01110 K1 0.75734 0.52011 -0.04573 0.90200 0.03090 Na1 0.27631 0.68590 -0.02073 0.99600 0.02710 Na2A 0.13360 0.01730 0.08367 0.97100 0.03030 Na2B 0.87933 0.48540 0.33112 0.97000 0.02440 Na3A 0.25640 0.50480 0.20892 0.96100 0.02570 Na3B 0.55234 0.06680 0.25287 0.96000 0.02240 Fe1 0.98183 0.88533 0.17886 0.89000 0.01260 Mg1 0.98183 0.88533 0.17886 0.11000 0.01260 Fe2A 0.04671 0.51992 -0.06256 0.95000 0.01250 Mg2A 0.04671 0.51992 -0.06256 0.05000 0.01250 Fe2B 0.47184 0.51456 -0.02650 0.76000 0.01210 Mg2B 0.47184 0.51456 -0.02650 0.24000 0.01210 Fe3A 0.36992 0.51879 -0.15516 0.57000 0.01010 Mg3A 0.36992 0.51879 -0.15516 0.43000 0.01010 Fe3B 0.15404 0.51410 0.06640 0.43000 0.01020 Mg3B 0.15404 0.51410 0.06640 0.57000 0.01020 Fe4A 0.23319 0.74925 -0.19937 0.72000 0.01110 Mg4A 0.23319 0.74925 -0.19937 0.28000 0.01110 Fe4B 0.28149 0.74904 0.11087 0.78000 0.00940 Mg4B 0.28149 0.74904 0.11087 0.22000 0.00940 Fe5A 0.22793 0.75397 0.30554 0.97000 0.01040 Mg5A 0.22793 0.75397 0.30554 0.03000 0.01040 Fe5B 0.79365 0.74052 0.10639 0.93000 0.01040 Mg5B 0.79365 0.74052 0.10639 0.07000 0.01040 Fe6A 0.05935 0.80813 0.35518 0.94000 0.01470 Mg6A 0.05935 0.80813 0.35518 0.06000 0.01470 Fe6B 0.96160 0.69430 0.05802 0.92000 0.01210 Mg6B 0.96160 0.69430 0.05802 0.08000 0.01210 Fe7A 0.47946 0.80246 0.04808 0.92000 0.01410 Mg7A 0.47946 0.80246 0.04808 0.08000 0.01410 Fe7B 0.04422 0.79268 -0.13948 0.76000 0.01150 Mg7B 0.04422 0.79268 -0.13948 0.24000 0.01150 P1A 0.17902 0.49699 -0.13108 1.00000 0.01100 P1B 0.87411 0.00690 0.07398 1.00000 0.00990 P2A 0.39154 0.96492 0.13161 1.00000 0.01000 P2B 0.13165 0.97190 -0.21748 1.00000 0.00960 P3A 0.13595 0.75125 0.16697 1.00000 0.00900 P3B 0.88776 0.74495 0.24841 1.00000 0.00950 P4A 0.65913 0.76825 0.15860 1.00000 0.00930 P4B 0.36510 0.73439 0.25473 1.00000 0.00930 P5A 0.89204 0.73110 -0.08148 1.00000 0.01000 P5B 0.12654 0.76826 0.49385 1.00000 0.01070 P6A 0.39573 0.79932 -0.08692 1.00000 0.01090 P6B 0.12012 0.79938 -0.00182 1.00000 0.01150 O1A 0.23730 0.47660 -0.06859 1.00000 0.01970 O1B 0.93880 0.04410 0.12986 1.00000 0.01690 O2A 0.14800 0.63670 0.34120 1.00000 0.01360 O2B 0.87250 0.85400 0.07095 1.00000 0.01410 O3A 0.23440 0.56370 -0.16290 1.00000 0.01740 O3B 0.28630 0.56140 0.07269 1.00000 0.01390 O4A 0.10520 0.58000 -0.12632 1.00000 0.01640 O4B 0.40040 0.57040 0.02512 1.00000 0.01960 O5A 0.12890 0.84480 -0.18385 1.00000 0.01380 O5B 0.39150 0.83830 0.09511 1.00000 0.01250 O6A 0.38010 0.09420 0.09721 1.00000 0.01540 O6B 0.14420 0.09830 -0.18272 1.00000 0.01380 O7A 0.47170 0.95970 0.17947 1.00000 0.01520 O7B 0.04930 0.98040 -0.26619 1.00000 0.01420 O8A 0.31130 0.94420 0.15169 1.00000 0.01050 O8B 0.20930 0.94710 -0.23913 1.00000 0.01250 O9A 0.17610 0.66630 0.13014 1.00000 0.01440 O9B 0.83800 0.83510 0.27778 1.00000 0.01290 O10A 0.16730 0.89480 0.16890 1.00000 0.01230 O10B 0.85710 0.60190 0.24623 1.00000 0.01220 O11A 0.15490 0.69020 0.22613 1.00000 0.01530 O11B 0.87590 0.79910 0.18748 1.00000 0.01490 O12A 0.03840 0.75450 0.13981 1.00000 0.01460 O12B 0.98220 0.74960 0.27820 1.00000 0.01630 O13A 0.65660 0.81110 0.21732 1.00000 0.01360 O13B 0.35180 0.68490 0.19385 1.00000 0.01270 O14A 0.69900 0.87550 0.12987 1.00000 0.01180 O14B 0.33020 0.63080 0.28828 1.00000 0.01240 O15A 0.57020 0.73210 0.12394 1.00000 0.01400 O15B 0.45850 0.76370 0.28039 1.00000 0.01290 O16A 0.71690 0.64520 0.16027 1.00000 0.01090 O16B 0.30890 0.85720 0.25584 1.00000 0.01160 O17A 0.89210 0.88570 -0.08184 1.00000 0.01840 O17B 0.12220 0.61670 0.49726 1.00000 0.02050 O18A 0.81020 0.68020 -0.12288 1.00000 0.01400 O18B 0.20580 0.82090 0.53694 1.00000 0.01360 O19A 0.96640 0.68090 -0.10228 1.00000 0.01510 O19B 0.04910 0.82670 0.50976 1.00000 0.01570 O20A 0.90000 0.67690 -0.02275 1.00000 0.01890 O20B 0.12450 0.81510 0.43511 1.00000 0.01580 O21A 0.39090 0.83570 -0.02811 1.00000 0.01750 O21B 0.11870 0.84280 -0.06097 1.00000 0.02910 O22A 0.40960 0.64750 -0.08998 1.00000 0.01680 O22B 0.11130 0.64690 -0.00041 1.00000 0.01500 O23A 0.31330 0.83870 -0.13040 1.00000 0.01410 O23B 0.20660 0.83540 0.03858 1.00000 0.01790 O24A 0.46980 0.87190 -0.10107 1.00000 0.01830 O24B 0.04930 0.86610 0.01801 1.00000 0.02770 O25A 0.49310 0.49680 -0.15613 1.00000 0.01830 O25B 0.03050 0.49990 0.07129 1.00000 0.01500 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 0.00810 0.00980 0.00930 -0.00050 0.00300 -0.00050 Ca 0.01110 0.01090 0.01270 0.00160 0.00560 0.00150 K1 0.02240 0.02160 0.05530 0.00230 0.02160 0.00200 Na1 0.02380 0.02620 0.03030 0.00470 0.00640 0.00020 Na2A 0.04900 0.01680 0.01540 -0.00980 -0.00710 0.00190 Na2B 0.04210 0.01390 0.01280 -0.00430 0.00080 0.00010 Na3A 0.03540 0.01290 0.02090 -0.00470 -0.00470 -0.00240 Na3B 0.02110 0.02340 0.01900 -0.00180 -0.00020 -0.00620 Fe1 0.01150 0.01070 0.01720 -0.00150 0.00650 -0.00270 Mg1 0.01150 0.01070 0.01720 -0.00150 0.00650 -0.00270 Fe2A 0.01350 0.01250 0.01080 -0.00170 0.00260 -0.00080 Mg2A 0.01350 0.01250 0.01080 -0.00170 0.00260 -0.00080 Fe2B 0.01190 0.01260 0.01120 -0.00010 0.00240 -0.00190 Mg2B 0.01190 0.01260 0.01120 -0.00010 0.00240 -0.00190 Fe3A 0.01070 0.00970 0.01010 -0.00020 0.00320 -0.00130 Mg3A 0.01070 0.00970 0.01010 -0.00020 0.00320 -0.00130 Fe3B 0.01100 0.00980 0.00980 0.00080 0.00280 0.00110 Mg3B 0.01100 0.00980 0.00980 0.00080 0.00280 0.00110 Fe4A 0.01070 0.01110 0.01140 0.00070 0.00320 -0.00030 Mg4A 0.01070 0.01110 0.01140 0.00070 0.00320 -0.00030 Fe4B 0.00900 0.01050 0.00870 -0.00090 0.00270 -0.00080 Mg4B 0.00900 0.01050 0.00870 -0.00090 0.00270 -0.00080 Fe5A 0.00950 0.01260 0.00950 -0.00010 0.00340 0.00000 Mg5A 0.00950 0.01260 0.00950 -0.00010 0.00340 0.00000 Fe5B 0.00860 0.01200 0.01070 0.00030 0.00270 -0.00040 Mg5B 0.00860 0.01200 0.01070 0.00030 0.00270 -0.00040 Fe6A 0.01330 0.02100 0.00910 -0.00090 0.00210 -0.00040 Mg6A 0.01330 0.02100 0.00910 -0.00090 0.00210 -0.00040 Fe6B 0.01270 0.01560 0.00750 0.00030 0.00210 -0.00090 Mg6B 0.01270 0.01560 0.00750 0.00030 0.00210 -0.00090 Fe7A 0.01280 0.02020 0.00860 0.00570 0.00190 -0.00230 Mg7A 0.01280 0.02020 0.00860 0.00570 0.00190 -0.00230 Fe7B 0.01080 0.01510 0.00950 -0.00210 0.00410 -0.00010 Mg7B 0.01080 0.01510 0.00950 -0.00210 0.00410 -0.00010 P1A 0.01120 0.01220 0.01040 0.00030 0.00450 -0.00040 P1B 0.01070 0.01020 0.01000 -0.00010 0.00490 0.00070 P2A 0.01020 0.00940 0.01110 0.00070 0.00430 -0.00050 P2B 0.00930 0.01050 0.00980 -0.00030 0.00390 -0.00040 P3A 0.00930 0.01000 0.00890 -0.00060 0.00440 0.00030 P3B 0.00890 0.00990 0.00950 -0.00100 0.00250 -0.00180 P4A 0.00910 0.00920 0.00980 0.00000 0.00290 0.00090 P4B 0.00970 0.01030 0.00840 0.00110 0.00320 0.00010 P5A 0.01090 0.00960 0.00990 0.00010 0.00340 -0.00080 P5B 0.01020 0.01120 0.01050 -0.00010 0.00260 0.00010 P6A 0.01150 0.01020 0.01020 -0.00120 0.00200 -0.00050 P6B 0.01040 0.01110 0.01160 -0.00030 0.00090 -0.00030 O1A 0.02100 0.02460 0.01290 -0.00080 0.00350 0.00000 O1B 0.01940 0.01470 0.01480 -0.00040 0.00200 -0.00050 O2A 0.01490 0.01180 0.01670 0.00330 0.00860 0.00140 O2B 0.01670 0.01070 0.01560 0.00000 0.00590 0.00240 O3A 0.01700 0.01650 0.02200 -0.00110 0.01100 0.00360 O3B 0.01020 0.01570 0.01670 0.00140 0.00500 -0.00020 O4A 0.01790 0.01470 0.02080 0.00560 0.01250 -0.00120 O4B 0.01900 0.02400 0.01900 0.00490 0.00980 0.00480 O5A 0.01180 0.01470 0.01900 0.00200 0.01080 0.00300 O5B 0.01560 0.01160 0.00980 0.00100 0.00300 -0.00440 O6A 0.01590 0.01290 0.02040 0.00380 0.01000 0.00490 O6B 0.01490 0.01110 0.01900 -0.00100 0.01050 -0.00150 O7A 0.01280 0.01630 0.01550 0.00220 0.00230 -0.00010 O7B 0.01400 0.01270 0.01360 -0.00020 0.00080 -0.00050 O8A 0.01090 0.01150 0.01050 0.00120 0.00520 -0.00240 O8B 0.01290 0.01340 0.01240 0.00240 0.00550 -0.00110 O9A 0.01350 0.01670 0.01400 -0.00100 0.00560 -0.00130 O9B 0.01150 0.01470 0.01480 0.00040 0.00770 -0.00210 O10A 0.01590 0.01000 0.01140 -0.00220 0.00470 -0.00280 O10B 0.01060 0.01190 0.01400 -0.00050 0.00320 0.00030 O11A 0.02300 0.01610 0.00580 -0.00390 0.00290 0.00020 O11B 0.01800 0.01620 0.01320 -0.00290 0.00840 0.00320 O12A 0.01260 0.01730 0.01450 -0.00090 0.00480 -0.00430 O12B 0.00640 0.01980 0.02200 0.00090 0.00290 -0.00440 O13A 0.01350 0.01780 0.01090 0.00180 0.00570 -0.00200 O13B 0.01470 0.01400 0.01000 0.00220 0.00460 -0.00050 O14A 0.01470 0.01020 0.01150 -0.00070 0.00570 0.00270 O14B 0.01390 0.01050 0.01400 -0.00030 0.00550 -0.00070 O15A 0.00740 0.01870 0.01420 -0.00130 0.00040 -0.00290 O15B 0.00970 0.01410 0.01730 0.00250 0.00760 0.00200 O16A 0.01250 0.00890 0.01130 0.00050 0.00320 -0.00190 O16B 0.01190 0.01120 0.01180 0.00250 0.00360 0.00230 O17A 0.02000 0.01230 0.01910 0.00070 0.00020 0.00330 O17B 0.02800 0.01150 0.01670 -0.00180 -0.00260 -0.00150 O18A 0.01230 0.01830 0.00980 0.00050 0.00050 -0.00020 O18B 0.01250 0.01280 0.01390 -0.00260 0.00110 0.00220 O19A 0.01110 0.01990 0.01590 -0.00030 0.00610 0.00080 O19B 0.01300 0.01860 0.01570 0.00330 0.00430 -0.00110 O20A 0.02100 0.01980 0.01500 -0.00390 0.00350 -0.00070 O20B 0.01600 0.02030 0.00980 -0.00260 0.00220 0.00250 O21A 0.02000 0.01780 0.01330 0.00470 0.00210 -0.00130 O21B 0.03800 0.03100 0.01010 -0.01820 -0.00560 0.00640 O22A 0.02700 0.00840 0.01140 0.00190 0.00010 -0.00180 O22B 0.01800 0.01150 0.01620 -0.00080 0.00590 0.00280 O23A 0.01600 0.01020 0.01410 0.00080 0.00050 -0.00130 O23B 0.01600 0.01800 0.01680 -0.00320 0.00010 0.00050 O24A 0.01700 0.01980 0.01620 -0.00600 0.00230 0.00390 O24B 0.01700 0.02600 0.03700 0.00810 0.00250 -0.01610 O25A 0.01100 0.02300 0.02200 -0.00130 0.00810 -0.00040 O25B 0.01700 0.01380 0.01410 0.00160 0.00400 0.00340