data_global _chemical_name_mineral 'Fluorarrojadite-(KFe)' 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: arronpc ; _database_code_amcsd 0012655 _chemical_compound_source 'Nickel Plate mine, South Dakota, USA' _chemical_formula_sum 'Al K.908 Ca1.168 Fe12.26 Na3.152 Mg2.52 O48 F2 P11.916' _cell_length_a 16.506 _cell_length_b 10.036 _cell_length_c 24.723 _cell_angle_alpha 90.00 _cell_angle_beta 105.67 _cell_angle_gamma 90.00 _cell_volume 3943.254 _exptl_crystal_density_diffrn 3.542 _symmetry_space_group_name_H-M 'C 2/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' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 Al 0.00000 0.50000 0.00000 1.00000 0.00900 K 0.00000 0.50290 0.25000 0.90800 0.04610 Ca 0.23192 0.22110 0.48459 0.58400 0.02760 Fe 0.00000 0.07400 0.25000 0.78000 0.01210 Na1 0.00000 0.07400 0.25000 0.22000 0.01210 Na2 0.13030 0.51450 0.11992 0.99100 0.06000 Na3 0.00000 0.00000 0.00000 0.95000 0.02850 Fe1 -0.22039 0.89674 0.02629 0.48000 0.03190 Mg1 -0.22039 0.89674 0.02629 0.52000 0.03190 Fe2 0.21268 0.00732 0.26725 0.89000 0.01390 Mg2 0.21268 0.00732 0.26725 0.11000 0.01390 Fe3 0.10609 0.01445 0.13958 0.71000 0.01190 Mg3 0.10609 0.01445 0.13958 0.29000 0.01190 Fe4 0.02220 0.24976 0.40347 0.95000 0.01260 Mg4 0.02220 0.24976 0.40347 0.05000 0.01260 Fe5 0.03367 0.74347 0.40044 0.95000 0.01100 Mg5 0.03367 0.74347 0.40044 0.05000 0.01100 Fe6 0.20440 0.69978 0.35169 0.88000 0.01350 Mg6 0.20440 0.69978 0.35169 0.12000 0.01350 Fe7 0.21921 0.29450 0.34269 0.88000 0.01680 Mg7 0.21921 0.29450 0.34269 0.12000 0.01680 O1 0.18120 0.04420 0.42160 1.00000 0.05290 O2 0.11210 -0.14130 0.36300 1.00000 0.01790 O3 0.02560 0.06180 0.36750 1.00000 0.01690 O4 0.14260 0.07730 0.32100 1.00000 0.03690 O5 0.36970 0.15630 0.61300 1.00000 0.01730 O6 0.37860 -0.09720 0.60770 1.00000 0.01690 O7 0.28930 0.03710 0.52710 1.00000 0.02300 O8 0.44950 0.05540 0.55508 1.00000 0.01260 O9 -0.08450 0.83390 -0.07463 1.00000 0.01550 O10 -0.09450 0.60500 -0.03595 1.00000 0.01320 O11 -0.10840 0.81140 0.02029 1.00000 0.01690 O12 -0.22280 0.74670 -0.06270 1.00000 0.01800 O13 0.40380 0.31420 0.51222 1.00000 0.01740 O14 0.43530 0.37210 0.42072 1.00000 0.01450 O15 0.30620 0.23640 0.42260 1.00000 0.01930 O16 0.45320 0.14300 0.45170 1.00000 0.01300 O17 0.36070 0.37640 0.29100 1.00000 0.02900 O18 0.45200 0.17750 0.32930 1.00000 0.02380 O19 0.29600 0.16020 0.30590 1.00000 0.02090 O20 0.36990 0.17740 0.22960 1.00000 0.02370 O21 0.15170 0.35430 0.26280 1.00000 0.03940 O22 0.14750 0.14510 0.20548 1.00000 0.02110 O23 0.05820 0.34190 0.16520 1.00000 0.02150 O24 0.21550 0.35300 0.18210 1.00000 0.02620 F 0.26930 0.50220 0.36140 1.00000 0.02960 P1A 0.11396 0.00890 0.36659 0.76000 0.01490 P1B 0.07920 -0.00600 0.33420 0.19800 0.00300 P2 0.36946 0.03325 0.57555 1.00000 0.01130 P3 -0.12621 0.74833 -0.03851 1.00000 0.01000 P4 0.39758 0.26751 0.45243 1.00000 0.01060 P5 0.37030 0.22356 0.28814 1.00000 0.01280 P6 0.14239 0.29777 0.20441 1.00000 0.01580 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 0.00940 0.00980 0.00780 0.00090 0.00250 0.00020 K 0.02630 0.04300 0.07900 0.00000 0.03160 0.00000 Ca 0.02760 0.02740 0.03550 0.01410 0.02180 0.01660 Fe 0.00670 0.02000 0.01250 0.00000 0.00740 0.00000 Na1 0.00670 0.02000 0.01250 0.00000 0.00740 0.00000 Na2 0.11300 0.01810 0.02200 0.01480 -0.02900 -0.00320 Na3 0.03800 0.01500 0.02300 0.00400 -0.00920 0.00150 Fe1 0.02080 0.03700 0.04380 0.01440 0.01850 0.02570 Mg1 0.02080 0.03700 0.04380 0.01440 0.01850 0.02570 Fe2 0.01570 0.01310 0.01110 0.00070 0.00080 0.00020 Mg2 0.01570 0.01310 0.01110 0.00070 0.00080 0.00020 Fe3 0.01280 0.01110 0.01050 0.00030 0.00100 -0.00110 Mg3 0.01280 0.01110 0.01050 0.00030 0.00100 -0.00110 Fe4 0.01370 0.01140 0.01300 -0.00190 0.00420 -0.00160 Mg4 0.01370 0.01140 0.01300 -0.00190 0.00420 -0.00160 Fe5 0.00880 0.01350 0.01060 -0.00020 0.00240 0.00020 Mg5 0.00880 0.01350 0.01060 -0.00020 0.00240 0.00020 Fe6 0.01410 0.01660 0.00970 -0.00110 0.00290 0.00080 Mg6 0.01410 0.01660 0.00970 -0.00110 0.00290 0.00080 Fe7 0.01470 0.02450 0.01130 0.00560 0.00380 -0.00130 Mg7 0.01470 0.02450 0.01130 0.00560 0.00380 -0.00130 O1 0.03800 0.04400 0.07000 -0.00700 0.00300 -0.01100 O2 0.01800 0.01600 0.02400 0.00290 0.01310 0.00270 O3 0.01600 0.01400 0.02400 0.00020 0.01170 -0.00320 O4 0.04800 0.02600 0.05200 0.01000 0.04000 0.01500 O5 0.01500 0.01600 0.02400 -0.00200 0.01090 -0.00530 O6 0.01600 0.01400 0.02400 0.00180 0.01010 0.00160 O7 0.01300 0.03500 0.01800 0.00100 -0.00010 -0.00200 O8 0.01250 0.01300 0.01290 -0.00050 0.00520 -0.00170 O9 0.01600 0.01400 0.01800 0.00040 0.00790 0.00280 O10 0.01400 0.01200 0.01300 0.00140 0.00180 0.00060 O11 0.02100 0.01800 0.01100 0.00520 0.00270 -0.00190 O12 0.01100 0.02000 0.02100 0.00120 0.00090 0.00490 O13 0.02600 0.01600 0.01100 0.00340 0.00640 -0.00060 O14 0.01700 0.01200 0.01500 0.00050 0.00600 0.00370 O15 0.01000 0.02200 0.02200 -0.00020 -0.00090 0.00370 O16 0.01300 0.01200 0.01400 0.00180 0.00270 0.00230 O17 0.04500 0.01300 0.02000 0.00200 -0.00700 -0.00030 O18 0.02100 0.02400 0.02200 0.00000 -0.00300 -0.00300 O19 0.01900 0.02400 0.02200 -0.00250 0.00830 0.00080 O20 0.03100 0.02600 0.01300 0.00200 0.00490 -0.00070 O21 0.06500 0.02700 0.01500 0.01800 -0.00900 -0.00700 O22 0.03400 0.01000 0.01400 0.00010 -0.00230 0.00010 O23 0.02200 0.02000 0.01900 0.00220 -0.00170 -0.00110 O24 0.02200 0.02100 0.03100 -0.00600 0.00000 0.00600 F 0.02700 0.02700 0.03500 0.00080 0.01010 -0.00010 P1A 0.01490 0.01210 0.02200 0.00080 0.01140 0.00300 P1B 0.00500 0.00400 0.00000 0.00000 0.00100 0.00100 P2 0.01020 0.01240 0.01190 -0.00040 0.00420 -0.00120 P3 0.00910 0.01140 0.00930 0.00120 0.00230 0.00100 P4 0.01110 0.01040 0.01000 0.00060 0.00250 0.00090 P5 0.01540 0.01170 0.01010 -0.00130 0.00150 -0.00030 P6 0.02090 0.01120 0.01190 -0.00040 -0.00150 -0.00020