data_global _chemical_name_mineral 'Arrojadite' loop_ _publ_author_name 'Yakubovich O V' 'Matviyenko Y N' 'Simonov M A' 'Melnikov O K' _journal_name_full 'Vestnik Moskovskogo Universiteta Geologiya' _journal_volume 41 _journal_year 1986 _journal_page_first 36 _journal_page_last 47 _publ_section_title ; The crystalline structure of synthetic Fe3+-arrojadites with the idealized formula K2Na5Fe2+14Fe3+(PO4)12(OH)2 Note: the number of errors and/or typos in this paper is large ; _database_code_amcsd 0015708 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe15.18 P12 Na4.42 K1.72 O50 H.5' _cell_length_a 16.53 _cell_length_b 10.084 _cell_length_c 24.64 _cell_angle_alpha 90 _cell_angle_beta 105.75 _cell_angle_gamma 90 _cell_volume 3953.001 _exptl_crystal_density_diffrn 3.678 _symmetry_space_group_name_H-M 'C 1 2/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' '-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 Fe1 0.00000 0.00000 0.00000 1.00000 0.00646 Fe2 0.39086 0.98580 0.85696 1.00000 0.01115 Fe3 0.53328 0.25660 0.40047 1.00000 0.00937 Fe4 0.02187 0.25230 0.40101 1.00000 0.01305 Fe5 0.29910 0.30050 0.14731 1.00000 0.01229 Fe6 0.21735 0.49690 0.26753 1.00000 0.01393 Fe7 0.21910 0.20770 0.34131 0.84000 0.01216 Fe8 0.27320 0.10810 0.01920 0.60000 0.01482 Fe9 0.22540 0.29210 0.47730 0.40000 0.01203 Fe10 0.21080 0.23950 0.34280 0.16000 0.01267 Fe11 0.25660 0.13900 0.01120 0.09000 0.01773 P1 0.12790 0.25440 0.03890 1.00000 0.00925 P2 0.36960 0.27700 0.28750 1.00000 0.00887 P3 0.14670 0.20640 0.20350 1.00000 0.01165 P4 0.39320 0.22870 0.45140 1.00000 0.01127 P5 0.13090 0.03880 0.42130 1.00000 0.00963 P6 0.38090 0.99330 0.13160 0.75000 0.01330 P7 0.42140 0.00950 0.32380 0.25000 0.00887 Na1 0.00000 0.50000 0.00000 1.00000 0.03040 Na2 0.12290 0.98760 0.12180 0.70000 0.03420 Na3 0.47330 0.18600 0.22400 0.32000 0.03673 Na4 0.29020 0.03200 0.04490 0.25000 0.01520 Na5 0.33040 0.48100 0.38910 0.30000 0.01646 Na6 0.25000 0.25000 0.50000 0.28000 0.02913 K1 0.00000 0.00870 0.25000 1.00000 0.03572 K2 0.00000 0.31800 0.25000 0.36000 0.05193 K3 0.50000 0.05900 0.25000 0.36000 0.03926 O1 0.23640 0.49790 0.14190 1.00000 0.01393 O2 0.35980 0.12410 0.28960 1.00000 0.02153 O3 0.06070 0.16210 0.16700 1.00000 0.02026 O4 0.39400 0.18330 0.02070 1.00000 0.01520 O5 0.15000 0.35860 0.20660 1.00000 0.01646 O6 0.09890 0.31680 0.48830 1.00000 0.01900 O7 0.45290 0.31810 0.32850 1.00000 0.01646 O8 0.12770 0.15540 0.37980 1.00000 0.01267 O9 0.02970 0.43990 0.36860 1.00000 0.01773 O10 0.44980 0.35190 0.44910 1.00000 0.00887 O11 0.22510 0.26030 0.06100 1.00000 0.01393 O12 0.04940 0.06150 0.44020 1.00000 0.01267 O13 0.16020 0.14700 0.26200 1.00000 0.02533 O14 0.10240 0.10820 0.03630 1.00000 0.01140 O15 0.08480 0.33370 0.07580 1.00000 0.01267 O16 0.38880 0.14340 0.13860 1.00000 0.01520 O17 0.18940 0.46680 0.42470 0.75000 0.03040 O18 0.14960 0.42690 0.32230 1.00000 0.02406 O19 0.21700 0.15410 0.17830 1.00000 0.02026 O20 0.37610 0.40270 0.10590 1.00000 0.01267 O21 0.30170 0.26160 0.42230 1.00000 0.01900 O22 0.20930 0.05110 0.47110 1.00000 0.02406 O23 0.36700 0.32380 0.22840 1.00000 0.01773 O24 0.43080 0.12450 0.41950 1.00000 0.01520 O25 0.29680 0.34300 0.30690 1.00000 0.01773 O-H26 0.47300 0.02400 0.22920 0.25000 0.04433