data_global _chemical_name_mineral 'Arrojadite-(KFe)' loop_ _publ_author_name 'Krutik V M' 'Pushcharovskii D Y' 'Podebimskaya E A' 'Belov N V' _journal_name_full 'Kristallografiya' _journal_volume 24 _journal_year 1979 _journal_page_first 743 _journal_page_last 750 _publ_section_title ; Crystal structure of arrojadite ; _database_code_amcsd 0014185 _chemical_compound_source 'Nickel Plate mine, South Dakota, USA' _chemical_formula_sum 'Fe12 Mn2 Al Na2.25 K.25 Ba.25 Sr.25 Ca P12 O46.68 F3.32 H1.32' _cell_length_a 16.476 _cell_length_b 24.581 _cell_length_c 9.996 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 105.79 _cell_volume 3895.583 _exptl_crystal_density_diffrn 3.662 _symmetry_space_group_name_H-M 'B 1 1 2/b' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2+z' '-x,1/2-y,z' '1/2-x,1/2-y,1/2+z' 'x,1/2+y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,-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 FeX1 0.46640 0.60010 0.25500 1.00000 0.01064 FeX2 0.47830 0.59690 0.74970 1.00000 0.01798 FeX3 0.29580 0.64780 0.29860 1.00000 0.01418 FeX4 0.28160 0.65700 0.70570 1.00000 0.02001 MnX5 0.28820 0.73270 -0.01130 1.00000 0.01292 FeX6 0.39360 0.36010 0.01550 1.00000 0.01089 FeX7 0.22180 0.47610 0.39200 1.00000 0.01925 AlX8 0.00000 0.00000 0.00000 1.00000 0.01077 NaA1 0.00000 0.25000 -0.00180 0.25000 0.00899 KA1 0.00000 0.25000 -0.00180 0.25000 0.00899 BaA1 0.00000 0.25000 -0.00180 0.25000 0.00899 SrA1 0.00000 0.25000 -0.00180 0.25000 0.00899 NaA2 0.50000 0.50000 0.00000 1.00000 0.02292 NaA3 0.13310 0.12070 0.01550 0.50000 0.01127 CaA3 0.13310 0.12070 0.01550 0.50000 0.01127 P1 0.37340 0.46060 0.25120 1.00000 0.00469 P2 0.36940 0.57650 0.53400 1.00000 0.00646 P3 0.35690 0.29460 0.30040 1.00000 0.00811 P4 0.37040 0.28790 0.72600 1.00000 0.00595 P5 0.38640 0.62980 -0.01020 1.00000 0.02685 P6 0.39810 0.45230 0.76840 1.00000 0.00697 O1 0.39130 0.51970 0.18780 1.00000 0.01191 O2 0.27660 0.43630 0.25680 1.00000 0.01849 O3 0.41460 0.42360 0.16620 1.00000 0.00887 O4 0.40430 0.46310 0.39580 1.00000 0.00861 O5 0.29080 0.02850 0.46310 1.00000 0.02077 O6 0.12010 0.39040 0.09750 1.00000 0.01570 O7 0.37030 0.61380 0.65800 1.00000 0.01343 O8 0.44910 0.55490 0.55610 1.00000 0.00595 O9 0.44140 0.33480 0.34650 1.00000 0.01393 O10 0.28240 0.31700 0.35830 1.00000 0.01887 O11 0.34910 0.23540 0.35480 1.00000 0.02318 O12 0.35180 0.29410 0.14180 1.00000 0.01077 O13 0.45340 0.32930 0.67540 1.00000 0.01494 O14 0.29380 0.30620 0.66650 1.00000 0.01634 O15 0.36830 0.22910 0.67440 1.00000 0.01444 O16 0.12980 0.21050 0.38130 1.00000 0.02356 O17 0.38820 0.63800 0.13920 1.00000 0.01393 O18 0.47480 0.13200 0.06300 1.00000 0.01127 O19 0.35450 0.17650 0.07990 1.00000 0.02584 O20 0.31790 0.07410 0.04050 0.34000 0.05129 O-H20 0.31790 0.07410 0.04050 0.33000 0.05129 F20 0.31790 0.07410 0.04050 0.33000 0.05129 O21 0.04570 0.04860 0.14630 1.00000 0.00621 O22 0.06400 0.08000 0.37040 1.00000 0.01001 O23 0.19520 0.07660 0.23400 1.00000 0.01292 O24 0.40530 0.01330 0.18530 0.34000 0.01292 O-H24 0.40530 0.01330 0.18530 0.33000 0.01292 F24 0.40530 0.01330 0.18530 0.33000 0.01292 F25 0.23110 0.13920 0.49790 1.00000 0.01786