data_global _chemical_name_mineral 'Arrojadite-(SrFe)' 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: Horrsjoberg, Varmland, Sweden ; _database_code_amcsd 0004191 _chemical_formula_sum 'Na2.94 K.03 Ca.59 Ba.2 Pb.03 Sr.93 Fe6.61 Mn3.39 Mg3.6 Al P12 O49.1 F.9 H2.1' _cell_length_a 16.3992 _cell_length_b 9.9400 _cell_length_c 24.4434 _cell_angle_alpha 90 _cell_angle_beta 105.489 _cell_angle_gamma 90 _cell_volume 3839.762 _exptl_crystal_density_diffrn 3.553 _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 Na1 -0.00510 0.00740 0.00280 1.00000 0.02571 Na2 0.13250 0.51740 0.12160 1.00000 0.03952 K -0.23070 0.21580 0.02150 0.03000 0.01532 Ca -0.23070 0.21580 0.02150 0.59000 0.01532 Na -0.23070 0.21580 0.02150 0.15000 0.01532 Ba -0.23070 0.21580 0.02150 0.20000 0.01532 Pb -0.23070 0.21580 0.02150 0.03000 0.01532 SrA1 -0.00130 0.50160 -0.24420 0.93000 0.02622 NaB2 -0.12880 0.48610 -0.11950 0.40000 0.02229 FeB1 -0.29930 0.54940 -0.04020 0.10000 0.04293 MnB1 -0.29930 0.54940 -0.04020 0.10000 0.04293 NaB1 -0.29930 0.54940 -0.04020 0.13000 0.04293 FeB1x -0.25130 0.51840 -0.07210 0.10000 0.02178 MnB1x -0.25130 0.51840 -0.07210 0.10000 0.02178 NaB1x -0.25130 0.51840 -0.07210 0.13000 0.02178 FeB1y -0.23520 0.51480 -0.07980 0.10000 0.01077 MnB1y -0.23520 0.51480 -0.07980 0.10000 0.01077 NaB1y -0.23520 0.51480 -0.07980 0.13000 0.01077 FeM1 -0.22900 0.88600 0.02250 0.67000 0.01178 MnM1 -0.22900 0.88600 0.02250 0.33000 0.01178 FeM2a -0.28500 0.48660 -0.23060 0.67000 0.01874 MnM2a -0.28500 0.48660 -0.23060 0.33000 0.01874 MgM2b 0.28770 0.51180 0.23450 0.90000 0.01153 FeM2b 0.28770 0.51180 0.23450 0.07000 0.01153 MnM2b 0.28770 0.51180 0.23450 0.03000 0.01153 MgM3a -0.11150 -0.01340 -0.13830 0.90000 0.01127 FeM3a -0.11150 -0.01340 -0.13830 0.07000 0.01127 MnM3a -0.11150 -0.01340 -0.13830 0.03000 0.01127 MgM3b 0.10000 1.01670 0.14370 0.90000 0.01102 FeM3b 0.10000 1.01670 0.14370 0.07000 0.01102 MnM3b 0.10000 1.01670 0.14370 0.03000 0.01102 FeM4a -0.02250 0.25590 0.10240 0.67000 0.01089 MnM4a -0.02250 0.25590 0.10240 0.33000 0.01089 MgM4b 0.02080 0.75460 -0.09470 0.90000 0.01216 FeM4b 0.02080 0.75460 -0.09470 0.07000 0.01216 MnM4b 0.02080 0.75460 -0.09470 0.03000 0.01216 FeM5a 0.03100 0.25650 -0.09670 0.67000 0.00988 MnM5a 0.03100 0.25650 -0.09670 0.33000 0.00988 FeM5b -0.03770 0.74500 0.10240 0.67000 0.01140 MnM5b -0.03770 0.74500 0.10240 0.33000 0.01140 FeM6a -0.20920 0.70120 0.15020 0.67000 0.01115 MnM6a -0.20920 0.70120 0.15020 0.33000 0.01115 FeM6b -0.29760 0.80350 -0.14580 0.67000 0.01608 MnM6b -0.29760 0.80350 -0.14580 0.33000 0.01608 FeM7a -0.28480 0.21290 -0.15320 0.67000 0.01279 MnM7a -0.28480 0.21290 -0.15320 0.33000 0.01279 FeM7b -0.22210 0.70540 -0.33930 0.67000 0.01381 MnM7b -0.22210 0.70540 -0.33930 0.33000 0.01381 Al -0.00450 0.50310 0.00130 1.00000 0.00899 P1 -0.11940 1.01280 0.13380 1.00000 0.00836 P1x -0.42170 0.50410 -0.16210 1.00000 0.01165 P2a -0.13560 0.46450 0.07620 1.00000 0.01089 P2b 0.12670 0.53770 -0.07470 1.00000 0.00861 P3a -0.12960 0.75420 -0.03740 1.00000 0.00975 P3b -0.38010 0.75080 0.04050 1.00000 0.00798 P4a -0.11030 0.23980 -0.04740 1.00000 0.00912 P4b 0.09850 0.77310 0.04880 1.00000 0.00861 P5a 0.12380 0.72330 0.21540 1.00000 0.00874 P5b -0.12910 0.27370 -0.21000 1.00000 0.00861 P6a 0.13880 0.30090 0.21070 1.00000 0.01026 P6b -0.14540 0.69800 -0.20010 1.00000 0.01456 O1a -0.48190 0.43820 -0.13170 1.00000 0.01406 O1b -0.03200 0.06520 0.13250 1.00000 0.01241 O2a -0.38740 0.63550 -0.13110 1.00000 0.01381 O2b -0.11530 0.86020 0.14260 1.00000 0.01368 O3 0.34810 0.58660 0.17890 1.00000 0.01672 O4 -0.18490 1.04090 0.07670 1.00000 0.01494 O3x -0.47500 0.53110 -0.22420 1.00000 0.02356 O4x -0.34630 0.41790 -0.16450 1.00000 0.01748 O5a -0.05260 0.44380 0.05820 1.00000 0.01115 O5b 0.04780 0.56200 -0.05290 1.00000 0.01051 O6a -0.13030 0.60040 0.10580 1.00000 0.01672 O6b 0.11730 0.40600 -0.10690 1.00000 0.01381 O7a -0.13170 0.34450 0.11760 1.00000 0.02128 O7b -0.37440 0.16020 -0.11290 1.00000 0.01241 O8a -0.21430 0.44500 0.02670 1.00000 0.02698 O8b -0.29240 1.03990 -0.02610 1.00000 0.01343 O9a -0.08700 0.83640 -0.07490 1.00000 0.01355 O9b -0.41890 0.67150 0.08120 1.00000 0.01216 O10a -0.10050 0.60770 -0.03400 1.00000 0.01153 O10b 0.09050 0.39740 0.03720 1.00000 0.01165 O11a -0.10930 0.81960 0.02240 1.00000 0.01330 O11b -0.40210 0.68370 -0.01730 1.00000 0.01418 O12a -0.22650 0.75920 -0.05990 1.00000 0.01520 O12b -0.28270 0.75550 0.06510 1.00000 0.01292 O13a -0.05270 0.36260 -0.04820 1.00000 0.01089 O13b 0.04180 0.64790 0.04960 1.00000 0.01039 O14a -0.07560 0.13400 -0.08130 1.00000 0.01317 O14b 0.06270 0.87540 0.08340 1.00000 0.01191 O15a -0.10060 0.18970 0.01330 1.00000 0.01456 O15b 0.09180 0.82350 -0.01100 1.00000 0.01583 O16a -0.20310 0.27340 -0.07380 1.00000 0.01532 O16b 0.18980 0.73610 0.07880 1.00000 0.01558 O17a 0.04210 0.67130 0.17490 1.00000 0.01456 O17b -0.04640 0.32480 -0.17000 1.00000 0.01482 O18a 0.12530 0.32800 -0.22540 1.00000 0.01545 O18b -0.13280 0.33070 -0.26850 1.00000 0.01355 O19a 0.12980 0.87810 0.21320 1.00000 0.01786 O19b -0.13320 0.11870 -0.20880 1.00000 0.01684 O20a 0.19940 0.66490 0.19720 1.00000 0.01545 O20b -0.20570 0.32750 -0.19010 1.00000 0.01494 O21a 0.05500 0.35010 0.17170 1.00000 0.01570 O21b -0.05860 0.65550 -0.16320 1.00000 0.01507 O22a 0.14470 0.64570 -0.22990 1.00000 0.01950 O22b -0.15580 0.63680 -0.25910 1.00000 0.04154 O23a 0.14450 0.14690 0.20970 1.00000 0.01431 O23b -0.15440 0.85170 -0.20150 1.00000 0.01684 O24a 0.21300 0.35670 0.18900 1.00000 0.01811 O24b -0.21780 0.63970 -0.17650 1.00000 0.02926 OW1 -0.23420 1.00920 -0.13900 0.10000 0.02229 FW1 -0.23420 1.00920 -0.13900 0.90000 0.02229 OW2 -0.27500 0.50050 0.14230 1.00000 0.01912 HW1 -0.27400 1.01800 -0.12600 0.10000 0.00633 HW2 -0.27900 0.49800 0.10700 1.00000 0.01520 HO3x 0.46800 0.46900 0.22900 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 Na1 0.02784 0.01552 0.02530 0.00398 -0.00566 0.00237 Na2 0.06959 0.01752 0.01687 0.00318 -0.01320 -0.00237 K 0.01392 0.01452 0.01968 -0.00477 0.00943 -0.00593 Ca 0.01392 0.01452 0.01968 -0.00477 0.00943 -0.00593 Na 0.01392 0.01452 0.01968 -0.00477 0.00943 -0.00593 Ba 0.01392 0.01452 0.01968 -0.00477 0.00943 -0.00593 Pb 0.01392 0.01452 0.01968 -0.00477 0.00943 -0.00593 SrA1 0.01771 0.01802 0.04779 -0.00080 0.01697 -0.00119 NaB2 0.03416 0.01351 0.01405 0.00875 -0.00189 0.00237 FeM1 0.01012 0.01201 0.01405 0.00159 0.00566 0.00237 MnM1 0.01012 0.01201 0.01405 0.00159 0.00566 0.00237 FeM2a 0.02531 0.01151 0.01687 0.00000 0.00000 0.00000 MnM2a 0.02531 0.01151 0.01687 0.00000 0.00000 0.00000 MgM2b 0.01265 0.01051 0.01124 -0.00080 0.00189 0.00000 FeM2b 0.01265 0.01051 0.01124 -0.00080 0.00189 0.00000 MnM2b 0.01265 0.01051 0.01124 -0.00080 0.00189 0.00000 MgM3a 0.01139 0.01001 0.01124 -0.00080 0.00189 -0.00119 FeM3a 0.01139 0.01001 0.01124 -0.00080 0.00189 -0.00119 MnM3a 0.01139 0.01001 0.01124 -0.00080 0.00189 -0.00119 MgM3b 0.01265 0.00951 0.01124 0.00000 0.00189 0.00000 FeM3b 0.01265 0.00951 0.01124 0.00000 0.00189 0.00000 MnM3b 0.01265 0.00951 0.01124 0.00000 0.00189 0.00000 FeM4a 0.00886 0.00951 0.01405 0.00080 0.00566 0.00119 MnM4a 0.00886 0.00951 0.01405 0.00080 0.00566 0.00119 MgM4b 0.01139 0.01151 0.01405 0.00159 0.00377 0.00119 FeM4b 0.01139 0.01151 0.01405 0.00159 0.00377 0.00119 MnM4b 0.01139 0.01151 0.01405 0.00159 0.00377 0.00119 FeM5a 0.00886 0.01151 0.00843 -0.00080 0.00377 -0.00119 MnM5a 0.00886 0.01151 0.00843 -0.00080 0.00377 -0.00119 FeM5b 0.01012 0.01251 0.01124 0.00000 0.00377 0.00000 MnM5b 0.01012 0.01251 0.01124 0.00000 0.00377 0.00000 FeM6a 0.01139 0.01301 0.00843 0.00159 0.00189 0.00000 MnM6a 0.01139 0.01301 0.00843 0.00159 0.00189 0.00000 FeM6b 0.01392 0.02303 0.01124 0.00477 0.00189 -0.00119 MnM6b 0.01392 0.02303 0.01124 0.00477 0.00189 -0.00119 FeM7a 0.01139 0.01652 0.01124 -0.00239 0.00377 0.00119 MnM7a 0.01139 0.01652 0.01124 -0.00239 0.00377 0.00119 FeM7b 0.01265 0.01802 0.01124 0.00398 0.00377 -0.00119 MnM7b 0.01265 0.01802 0.01124 0.00398 0.00377 -0.00119 Al 0.00886 0.00851 0.01124 0.00000 0.00377 0.00000 P1 0.00886 0.00751 0.00843 0.00000 0.00377 0.00000 P1x 0.01265 0.01051 0.01405 -0.00080 0.00566 0.00000 P2a 0.00886 0.00901 0.01687 -0.00159 0.00566 -0.00237 P2b 0.00759 0.00951 0.00843 0.00080 0.00189 0.00119 P3a 0.00759 0.01101 0.00843 0.00239 0.00377 0.00119 P3b 0.00759 0.00801 0.00843 0.00000 0.00189 0.00000 P4a 0.00886 0.00851 0.00843 -0.00159 0.00377 -0.00119 P4b 0.00759 0.00701 0.01124 0.00080 0.00189 -0.00119 P5a 0.00886 0.00801 0.00843 0.00000 0.00189 0.00000 P5b 0.00886 0.00851 0.00843 -0.00080 0.00189 0.00000 P6a 0.01265 0.00851 0.00843 0.00000 0.00189 -0.00119 P6b 0.01139 0.00851 0.01968 0.00080 -0.00377 -0.00356 O1a 0.01265 0.01502 0.01687 0.00000 0.00943 0.00237 O1b 0.00886 0.01151 0.01687 0.00000 0.00566 0.00237 O2a 0.01645 0.01051 0.01687 -0.00239 0.00943 -0.00474 O2b 0.01518 0.00851 0.01968 -0.00080 0.00754 0.00356 O3 0.02151 0.01502 0.01968 0.00159 0.01509 -0.00119 O4 0.01392 0.01452 0.01405 0.00159 -0.00189 0.00237 O3x 0.01771 0.04004 0.01405 0.00159 0.00377 0.00356 O4x 0.01771 0.01201 0.02811 0.00080 0.01509 -0.00119 O5a 0.01012 0.01201 0.01405 -0.00318 0.00566 -0.00237 O5b 0.01012 0.01251 0.01124 0.00398 0.00566 0.00237 O6a 0.01518 0.01101 0.02811 -0.00159 0.01132 -0.00356 O6b 0.01392 0.01201 0.01968 -0.00239 0.00943 -0.00593 O7a 0.01898 0.01702 0.03373 0.00557 0.01886 0.01068 O7b 0.01139 0.01201 0.01687 0.00239 0.00943 0.00593 O8a 0.01012 0.03954 0.02811 -0.00318 0.00189 -0.01186 O8b 0.00886 0.01602 0.01405 0.00080 0.00000 0.00237 O9a 0.01518 0.01502 0.01405 0.00159 0.00754 0.00474 O9b 0.01139 0.01201 0.01405 0.00080 0.00566 0.00237 O10a 0.01139 0.01151 0.01124 0.00159 0.00189 0.00000 O10b 0.01265 0.00751 0.01405 0.00159 0.00377 0.00119 O11a 0.01518 0.01552 0.01124 0.00318 0.00377 -0.00119 O11b 0.01771 0.01552 0.00843 0.00318 0.00189 -0.00237 O12a 0.00759 0.02002 0.01687 0.00398 0.00189 0.00356 O12b 0.00759 0.01552 0.01405 -0.00080 0.00189 0.00356 O13a 0.01139 0.00951 0.01405 -0.00477 0.00566 -0.00237 O13b 0.01265 0.00951 0.01124 -0.00080 0.00566 -0.00119 O14a 0.01518 0.01051 0.01405 -0.00239 0.00566 -0.00474 O14b 0.01265 0.01001 0.01405 -0.00080 0.00377 -0.00356 O15a 0.02024 0.01351 0.01124 -0.00080 0.00566 0.00119 O15b 0.02277 0.01502 0.00843 -0.00557 0.00377 0.00000 O16a 0.00886 0.02002 0.01687 0.00000 0.00189 -0.00119 O16b 0.00886 0.01652 0.01687 0.00159 -0.00189 -0.00356 O17a 0.01139 0.01602 0.01405 -0.00239 -0.00189 0.00119 O17b 0.01139 0.01502 0.01687 -0.00239 0.00000 0.00119 O18a 0.01771 0.01652 0.01124 0.00159 0.00566 -0.00119 O18b 0.01771 0.01251 0.00843 -0.00239 0.00000 0.00237 O19a 0.02531 0.01001 0.01405 -0.00318 0.00000 0.00000 O19b 0.02151 0.00851 0.01687 -0.00477 -0.00189 0.00237 O20a 0.01139 0.01802 0.01968 0.00239 0.00754 -0.00119 O20b 0.01139 0.01952 0.01405 0.00159 0.00566 0.00000 O21a 0.01265 0.01652 0.01405 0.00318 -0.00189 -0.00119 O21b 0.01139 0.01402 0.01687 0.00318 0.00000 -0.00237 O22a 0.02531 0.02002 0.01124 -0.00716 0.00000 0.00356 O22b 0.06326 0.02202 0.01968 0.02228 -0.02075 -0.01542 O23a 0.01898 0.00951 0.01405 0.00000 0.00189 0.00000 O23b 0.02277 0.00801 0.01405 0.00159 -0.00377 -0.00356 O24a 0.01645 0.01852 0.01968 -0.00318 0.00377 0.00474 O24b 0.01139 0.01652 0.05903 -0.00239 0.00943 0.00000 OW1 0.01265 0.02703 0.02811 0.00159 0.00754 -0.00356 FW1 0.01265 0.02703 0.02811 0.00159 0.00754 -0.00356 OW2 0.01139 0.01902 0.02811 0.00000 0.00377 -0.00119