data_global _chemical_name_mineral 'Arrojadite-(KNa)' loop_ _publ_author_name 'Camara F' 'Oberti R' 'Chopin C' 'Medenbach O' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 1249 _journal_page_last 1259 _publ_section_title ; The arrojadite enigma: I. A new formula and a new model for the arrojadite structure Sample: Rapid Creek, Yukon, Canada ; _database_code_amcsd 0004190 _chemical_formula_sum 'K.83 Na5.01 Ca.91 Sr.01 Fe9.18 Mn1.02 Mg2.8 Al P12 O50 F.03 H2.97' _cell_length_a 16.5520 _cell_length_b 10.0529 _cell_length_c 24.6477 _cell_angle_alpha 90 _cell_angle_beta 106.509 _cell_angle_gamma 90 _cell_volume 3932.195 _exptl_crystal_density_diffrn 3.418 _symmetry_space_group_name_H-M 'C 1 c 1' 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 KA1 -0.00030 0.48000 -0.24570 0.83000 0.02875 Na1 0.00010 0.00420 -0.00020 1.00000 0.03635 Na2 0.12440 0.51760 0.12440 1.00000 0.02862 Ca -0.23670 0.22360 0.01810 0.91000 0.01140 Sr -0.23670 0.22360 0.01810 0.01000 0.01140 NaB1 -0.29470 0.56630 -0.04390 1.00000 0.02444 NaB2 -0.12200 0.48550 -0.12280 1.00000 0.02394 NaA2 -0.01900 0.18590 0.22880 1.00000 0.02558 NaA2x 0.00930 0.17540 0.27340 0.01000 0.02533 FeM1 -0.22470 0.88530 0.02840 0.90000 0.01368 MnM1 -0.22470 0.88530 0.02840 0.10000 0.01368 FeM2a -0.28930 0.48030 -0.22950 0.90000 0.01165 MnM2a -0.28930 0.48030 -0.22950 0.10000 0.01165 MgM2b 0.28590 0.51440 0.23440 0.70000 0.01165 FeM2b 0.28590 0.51440 0.23440 0.27000 0.01165 MnM2b 0.28590 0.51440 0.23440 0.03000 0.01165 MgM3a -0.11250 -0.01870 -0.13670 0.70000 0.00988 FeM3a -0.11250 -0.01870 -0.13670 0.27000 0.00988 MnM3a -0.11250 -0.01870 -0.13670 0.03000 0.00988 MgM3b 0.10360 1.01440 0.14170 0.70000 0.00988 FeM3b 0.10360 1.01440 0.14170 0.27000 0.00988 MnM3b 0.10360 1.01440 0.14170 0.03000 0.00988 FeM4a -0.02390 0.24910 0.09730 0.90000 0.01001 MnM4a -0.02390 0.24910 0.09730 0.10000 0.01001 MgM4b 0.02380 0.75130 -0.09260 0.70000 0.00963 FeM4b 0.02380 0.75130 -0.09260 0.27000 0.00963 MnM4b 0.02380 0.75130 -0.09260 0.03000 0.00963 FeM5a 0.02970 0.25400 -0.09730 0.90000 0.00950 MnM5a 0.02970 0.25400 -0.09730 0.10000 0.00950 FeM5b -0.03600 0.74070 0.10160 0.90000 0.00975 MnM5b -0.03600 0.74070 0.10160 0.10000 0.00975 FeM6a -0.20460 0.69430 0.15010 0.90000 0.01203 MnM6a -0.20460 0.69430 0.15010 0.10000 0.01203 FeM6b -0.30160 0.80830 -0.14710 0.90000 0.01343 MnM6b -0.30160 0.80830 -0.14710 0.10000 0.01343 FeM7a -0.28660 0.20720 -0.15250 0.90000 0.01089 MnM7a -0.28660 0.20720 -0.15250 0.10000 0.01089 FeM7b -0.22220 0.69750 -0.34020 0.90000 0.01482 MnM7b -0.22220 0.69750 -0.34020 0.10000 0.01482 Al -0.00440 0.49950 0.00160 1.00000 0.00747 P1 -0.11650 1.00690 0.13440 1.00000 0.00823 P1x -0.42170 0.50300 -0.16040 1.00000 0.00963 P2a -0.13380 0.46440 0.07700 1.00000 0.00823 P2b 0.12560 0.52900 -0.07410 1.00000 0.00785 P3a -0.13030 0.74540 -0.03970 1.00000 0.00760 P3b -0.37850 0.75090 0.04140 1.00000 0.00760 P4a -0.10750 0.23430 -0.04620 1.00000 0.00760 P4b 0.09840 0.76860 0.04970 1.00000 0.00747 P5a 0.13080 0.73120 0.21450 1.00000 0.00836 P5b -0.13460 0.26870 -0.20970 1.00000 0.00823 P6a 0.13760 0.29920 0.21010 1.00000 0.01001 P6b -0.13890 0.70070 -0.20430 1.00000 0.00887 O1a -0.47760 0.43600 -0.12870 1.00000 0.01621 O1b -0.02860 0.06200 0.13570 1.00000 0.01191 O2a -0.39110 0.63630 -0.13280 1.00000 0.01191 O2b -0.11440 0.85440 0.13810 1.00000 0.01254 O3 0.35690 0.57010 0.18260 1.00000 0.01735 O4 -0.18190 1.04400 0.07860 1.00000 0.01570 O3x -0.47920 0.52330 -0.22310 1.00000 0.01988 O4x -0.34790 0.41940 -0.16540 1.00000 0.01722 O5a -0.05340 0.44430 0.05700 1.00000 0.01026 O5b 0.04800 0.55400 -0.05240 1.00000 0.01064 O6a -0.12290 0.59310 0.11100 1.00000 0.01216 O6b 0.11310 0.40110 -0.10840 1.00000 0.01178 O7a -0.13370 0.33740 0.11330 1.00000 0.01127 O7b -0.37180 0.15540 -0.10810 1.00000 0.01216 O8a -0.21420 0.45900 0.02880 1.00000 0.01418 O8b -0.29220 1.02220 -0.02550 1.00000 0.01355 O9a -0.08120 0.83420 -0.06990 1.00000 0.01241 O9b -0.41840 0.66630 0.07870 1.00000 0.01153 O10a -0.09970 0.60220 -0.03730 1.00000 0.01026 O10b 0.09010 0.39520 0.03950 1.00000 0.01039 O11a -0.11780 0.79980 0.02110 1.00000 0.01368 O11b -0.39790 0.68990 -0.01750 1.00000 0.01305 O12a -0.22480 0.75000 -0.06840 1.00000 0.01494 O12b -0.28120 0.75450 0.06820 1.00000 0.01317 O13a -0.05160 0.35760 -0.04740 1.00000 0.00937 O13b 0.04030 0.64640 0.04840 1.00000 0.00950 O14a -0.07310 0.12970 -0.07950 1.00000 0.01051 O14b 0.05870 0.87500 0.07910 1.00000 0.01077 O15a -0.09530 0.18570 0.01470 1.00000 0.01026 O15b 0.10000 0.81270 -0.00920 1.00000 0.01393 O16a -0.20100 0.26480 -0.07170 1.00000 0.01216 O16b 0.18780 0.73310 0.08420 1.00000 0.01279 O17a 0.05150 0.67920 0.17180 1.00000 0.01305 O17b -0.05310 0.31930 -0.16840 1.00000 0.01292 O18a 0.13260 0.31390 -0.22660 1.00000 0.01532 O18b -0.14170 0.32320 -0.26810 1.00000 0.01381 O19a 0.13550 0.88380 0.21050 1.00000 0.01862 O19b -0.13520 0.11460 -0.20910 1.00000 0.01507 O20a 0.20770 0.67250 0.19870 1.00000 0.01431 O20b -0.20910 0.32050 -0.18930 1.00000 0.01368 O21a 0.05200 0.33570 0.16970 1.00000 0.01444 O21b -0.05640 0.66170 -0.16090 1.00000 0.01317 O22a 0.13940 0.65720 -0.23090 1.00000 0.02774 O22b -0.13370 0.66340 -0.26340 1.00000 0.01659 O23a 0.14670 0.14650 0.20880 1.00000 0.01431 O23b -0.15220 0.85240 -0.20130 1.00000 0.01292 O24a 0.20900 0.36470 0.19060 1.00000 0.02356 O24b -0.21260 0.62730 -0.18980 1.00000 0.01849 OW1 -0.23570 1.00310 -0.13480 0.97000 0.01532 FW1 -0.23570 1.00310 -0.13480 0.03000 0.01532 OW2 -0.27340 0.50040 0.13700 1.00000 0.01482 HW1 -0.22700 1.00800 -0.10000 0.97000 0.01520 HW2 -0.27700 0.49800 0.09800 1.00000 0.01520 HO3x -0.51200 0.54800 -0.26900 1.00000 0.01520 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 KA1 0.02169 0.01792 0.05375 0.00162 0.02090 0.00361 Na1 0.04210 0.02509 0.03112 0.00566 -0.00380 0.00120 Na2 0.04848 0.01485 0.01415 0.00808 -0.00760 -0.00120 Ca 0.01148 0.01075 0.01415 -0.00242 0.00570 -0.00241 Sr 0.01148 0.01075 0.01415 -0.00242 0.00570 -0.00241 NaB1 0.01914 0.02867 0.02263 0.00404 0.00000 0.00842 NaB2 0.03828 0.01587 0.01415 0.00566 0.00000 0.00120 FeM1 0.01148 0.01075 0.01980 0.00162 0.00760 0.00361 MnM1 0.01148 0.01075 0.01980 0.00162 0.00760 0.00361 FeM2a 0.01276 0.01126 0.01132 -0.00242 0.00190 0.00000 MnM2a 0.01276 0.01126 0.01132 -0.00242 0.00190 0.00000 MgM2b 0.01148 0.01178 0.01132 0.00000 0.00190 0.00120 FeM2b 0.01148 0.01178 0.01132 0.00000 0.00190 0.00120 MnM2b 0.01148 0.01178 0.01132 0.00000 0.00190 0.00120 MgM3a 0.01021 0.00922 0.00849 -0.00081 0.00190 -0.00120 FeM3a 0.01021 0.00922 0.00849 -0.00081 0.00190 -0.00120 MnM3a 0.01021 0.00922 0.00849 -0.00081 0.00190 -0.00120 MgM3b 0.01021 0.00870 0.01132 0.00000 0.00190 -0.00120 FeM3b 0.01021 0.00870 0.01132 0.00000 0.00190 -0.00120 MnM3b 0.01021 0.00870 0.01132 0.00000 0.00190 -0.00120 FeM4a 0.00893 0.01024 0.01132 0.00081 0.00190 0.00120 MnM4a 0.00893 0.01024 0.01132 0.00081 0.00190 0.00120 MgM4b 0.00893 0.00973 0.01132 0.00081 0.00190 0.00000 FeM4b 0.00893 0.00973 0.01132 0.00081 0.00190 0.00000 MnM4b 0.00893 0.00973 0.01132 0.00081 0.00190 0.00000 FeM5a 0.00893 0.01075 0.00849 0.00000 0.00190 0.00000 MnM5a 0.00893 0.01075 0.00849 0.00000 0.00190 0.00000 FeM5b 0.00893 0.01075 0.00849 0.00000 0.00190 0.00000 MnM5b 0.00893 0.01075 0.00849 0.00000 0.00190 0.00000 FeM6a 0.01276 0.01485 0.00849 0.00000 0.00190 0.00120 MnM6a 0.01276 0.01485 0.00849 0.00000 0.00190 0.00120 FeM6b 0.01276 0.01843 0.00849 0.00081 0.00190 0.00000 MnM6b 0.01276 0.01843 0.00849 0.00081 0.00190 0.00000 FeM7a 0.01021 0.01331 0.00849 -0.00242 0.00380 0.00120 MnM7a 0.01021 0.01331 0.00849 -0.00242 0.00380 0.00120 FeM7b 0.01403 0.02099 0.00849 0.00566 0.00190 -0.00120 MnM7b 0.01403 0.02099 0.00849 0.00566 0.00190 -0.00120 Al 0.00766 0.00768 0.00849 0.00000 0.00190 0.00000 P1 0.00893 0.00819 0.00849 -0.00081 0.00380 -0.00120 P1x 0.01021 0.00973 0.00849 -0.00081 0.00380 -0.00120 P2a 0.00766 0.00768 0.00849 -0.00081 0.00380 -0.00120 P2b 0.00766 0.00819 0.00849 0.00000 0.00380 0.00000 P3a 0.00638 0.00819 0.00849 0.00162 0.00190 0.00120 P3b 0.00766 0.00819 0.00849 0.00000 0.00190 0.00000 P4a 0.00766 0.00819 0.00566 -0.00081 0.00190 0.00000 P4b 0.00766 0.00768 0.00849 0.00000 0.00190 0.00000 P5a 0.00893 0.00819 0.00849 0.00000 0.00190 0.00000 P5b 0.00766 0.00922 0.00849 0.00000 0.00190 0.00000 P6a 0.01021 0.00870 0.00849 0.00000 0.00000 0.00000 P6b 0.00893 0.00768 0.00849 -0.00081 0.00190 0.00000 O1a 0.01659 0.01382 0.02263 -0.00162 0.01140 0.00241 O1b 0.00893 0.01178 0.01697 -0.00162 0.00380 0.00120 O2a 0.01276 0.01075 0.01415 -0.00081 0.00570 -0.00241 O2b 0.01276 0.00870 0.01697 -0.00242 0.00760 -0.00120 O3 0.01914 0.01946 0.01697 -0.00485 0.01140 -0.00722 O4 0.01531 0.01587 0.01132 0.00000 -0.00190 0.00241 O3x 0.01914 0.02662 0.01132 0.00000 0.00000 0.00000 O4x 0.01914 0.01434 0.02263 0.00647 0.01520 0.00361 O5a 0.00893 0.01024 0.01132 -0.00081 0.00570 0.00120 O5b 0.01148 0.00973 0.01132 0.00242 0.00570 0.00120 O6a 0.01148 0.00973 0.01697 -0.00323 0.00760 -0.00361 O6b 0.01148 0.00973 0.01697 -0.00162 0.00760 -0.00361 O7a 0.01021 0.01075 0.01415 0.00000 0.00760 0.00361 O7b 0.01148 0.01075 0.01415 0.00081 0.00570 0.00361 O8a 0.00893 0.01843 0.01415 -0.00081 -0.00190 0.00120 O8b 0.01148 0.01382 0.01415 0.00081 -0.00190 0.00000 O9a 0.01148 0.01331 0.01415 0.00081 0.00760 0.00120 O9b 0.01148 0.01024 0.01415 -0.00081 0.00570 0.00241 O10a 0.00893 0.01229 0.00849 0.00081 0.00190 0.00120 O10b 0.01148 0.00717 0.01132 0.00242 0.00190 0.00000 O11a 0.01276 0.01946 0.00849 0.00647 0.00380 0.00000 O11b 0.01659 0.01331 0.00849 0.00323 0.00190 -0.00241 O12a 0.00766 0.01690 0.01697 -0.00162 0.00000 0.00481 O12b 0.00766 0.01485 0.01415 0.00162 0.00190 0.00361 O13a 0.01021 0.00614 0.01132 -0.00242 0.00190 0.00000 O13b 0.01021 0.00819 0.01132 -0.00081 0.00380 -0.00120 O14a 0.01276 0.00922 0.01132 -0.00162 0.00380 -0.00361 O14b 0.01148 0.00870 0.01415 0.00000 0.00570 -0.00241 O15a 0.01276 0.01126 0.00849 -0.00162 0.00190 0.00000 O15b 0.01659 0.01536 0.00849 -0.00485 0.00380 0.00000 O16a 0.00766 0.01587 0.01132 0.00000 0.00190 -0.00120 O16b 0.00766 0.01638 0.01132 0.00162 0.00000 0.00000 O17a 0.01148 0.01331 0.01132 -0.00162 0.00000 0.00120 O17b 0.01021 0.01638 0.01132 -0.00242 -0.00190 0.00000 O18a 0.01659 0.02048 0.00849 0.00162 0.00190 -0.00120 O18b 0.01786 0.01587 0.00849 -0.00404 0.00380 0.00120 O19a 0.02552 0.00922 0.01415 -0.00404 -0.00190 0.00120 O19b 0.02041 0.00768 0.01415 0.00000 0.00000 0.00000 O20a 0.01148 0.01843 0.01415 0.00242 0.00570 0.00120 O20b 0.01276 0.01434 0.01697 0.00162 0.00570 0.00000 O21a 0.01276 0.01434 0.01415 0.00323 -0.00190 -0.00120 O21b 0.01021 0.01434 0.01132 0.00162 -0.00380 -0.00241 O22a 0.03700 0.02867 0.01132 -0.01859 -0.00380 0.00722 O22b 0.02169 0.01690 0.00849 0.00566 0.00190 -0.00120 O23a 0.01914 0.00870 0.01415 -0.00081 0.00000 -0.00120 O23b 0.01659 0.00768 0.01132 0.00323 -0.00190 -0.00120 O24a 0.01403 0.02253 0.03112 -0.00808 0.00190 0.01324 O24b 0.01403 0.01741 0.01980 -0.00566 0.00000 0.00481 OW1 0.01403 0.01638 0.01697 0.00000 0.00760 0.00000 FW1 0.01403 0.01638 0.01697 0.00000 0.00760 0.00000 OW2 0.01403 0.01638 0.01415 -0.00162 0.00380 -0.00120