data_global _chemical_name_mineral 'Fillowite' loop_ _publ_author_name 'Araki T' 'Moore P B' _journal_name_full 'American Mineralogist' _journal_volume 66 _journal_year 1981 _journal_page_first 827 _journal_page_last 842 _publ_section_title ; Fillowite, Na2Ca(Mn,Fe)7(PO4)6: Its crystal structure ; _database_code_amcsd 0000842 _chemical_formula_sum 'Mn35.6 Ca4.66 Fe8.02 Na11.72 P36 O144' _cell_length_a 15.282 _cell_length_b 15.282 _cell_length_c 43.507 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 8799.340 _exptl_crystal_density_diffrn 3.555 _symmetry_space_group_name_H-M 'R -3' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn1 0.00000 0.00000 0.00000 0.62000 Ca1 0.00000 0.00000 0.00000 0.38000 Mn2 0.00000 0.00000 0.50000 1.00000 Fe3 0.00000 0.00000 0.10083 1.00000 Fe4 0.00000 0.00000 0.32463 1.00000 Mn5 0.00000 0.00000 0.39880 1.00000 Mn6 0.42839 0.24706 0.05159 1.00000 Mn7 0.11125 0.57169 0.03778 1.00000 Mn8 0.00343 0.32387 0.08210 0.33000 Fe8 0.00343 0.32387 0.08210 0.67000 Mn9 0.26360 0.33025 0.08576 1.00000 Mn10 0.57395 0.08154 0.12440 1.00000 Mn11 0.22241 0.10811 0.13377 1.00000 Na1 0.00000 0.00000 0.17485 0.91000 Ca1 0.00000 0.00000 0.17485 0.09000 Na2 0.00000 0.00000 0.24871 0.90000 Ca2 0.00000 0.00000 0.24871 0.10000 Na3 0.07920 0.42728 0.16515 1.00000 Ca4 0.26607 0.29074 0.00104 0.65000 Na4 0.26607 0.29074 0.00104 0.35000 P1 0.19099 0.43418 0.02780 1.00000 P2 0.53388 0.11487 0.03893 1.00000 P3 0.54217 0.09121 0.19936 1.00000 P4 0.21794 0.12273 0.20976 1.00000 P5 0.22502 0.46060 0.22200 1.00000 P6 0.46755 0.21656 0.27903 1.00000 O1 0.16384 0.38196 -0.00371 1.00000 O2 0.25347 0.55116 0.02559 1.00000 O3 0.25597 0.39869 0.04487 1.00000 O4 0.09274 0.41058 0.04415 1.00000 O5 0.46016 0.12678 0.06001 1.00000 O6 0.55695 0.03458 0.05085 1.00000 O7 0.63683 0.21482 0.03920 1.00000 O8 0.48812 0.09088 0.00646 1.00000 O9 0.54102 0.03154 0.17097 1.00000 O10 0.62717 0.20328 0.19749 1.00000 O11 0.43952 0.08876 0.20189 1.00000 O12 0.55031 0.04003 0.22916 1.00000 O13 0.23250 0.07960 0.17998 1.00000 O14 0.12532 0.13521 0.20748 1.00000 O15 -0.11095 0.23987 0.11603 1.00000 O16 0.19863 0.04226 0.23476 1.00000 O17 0.27073 0.52738 0.19431 1.00000 O18 0.10715 0.40130 0.21959 1.00000 O19 0.25370 0.37674 0.22244 1.00000 O20 0.25286 0.51960 0.25266 1.00000 O21 0.52428 0.24646 0.24824 1.00000 O22 0.38217 0.10219 0.27484 1.00000 O23 0.41433 0.27752 0.28429 1.00000 O24 0.53077 0.22013 0.30646 1.00000 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 Mn1 0.00950 0.00950 0.01260 0.00475 0.00000 0.00000 Ca1 0.00950 0.00950 0.01260 0.00475 0.00000 0.00000 Mn2 0.00960 0.00960 0.01060 0.00480 0.00000 0.00000 Fe3 0.01080 0.01080 0.01520 0.00540 0.00000 0.00000 Fe4 0.01170 0.01170 0.01190 0.00585 0.00000 0.00000 Mn5 0.00950 0.00950 0.01350 0.00475 0.00000 0.00000 Mn6 0.01100 0.01750 0.01180 0.00780 0.00000 -0.00090 Mn7 0.00990 0.01840 0.01070 0.00790 -0.00070 0.00010 Mn8 0.00970 0.01070 0.01280 0.00420 0.00090 0.00100 Fe8 0.00970 0.01070 0.01280 0.00420 0.00090 0.00100 Mn9 0.01140 0.01040 0.01030 0.00510 0.00000 -0.00020 Mn10 0.01370 0.00760 0.01920 0.00450 0.00530 0.00170 Mn11 0.01210 0.00910 0.01770 0.00600 0.00410 0.00170 Na1 0.01990 0.01990 0.01650 0.00995 0.00000 0.00000 Ca1 0.01990 0.01990 0.01650 0.00995 0.00000 0.00000 Na2 0.03260 0.03260 0.02160 0.01630 0.00000 0.00000 Ca2 0.03260 0.03260 0.02160 0.01630 0.00000 0.00000 Na3 0.03910 0.03500 0.01940 0.02880 0.00320 0.00690 Ca4 0.03400 0.02880 0.01540 0.02790 -0.00370 -0.00290 Na4 0.03400 0.02880 0.01540 0.02790 -0.00370 -0.00290 P1 0.00700 0.00750 0.00820 0.00340 0.00030 0.00040 P2 0.01190 0.00690 0.01070 0.00400 0.00130 0.00010 P3 0.00810 0.00700 0.01060 0.00340 0.00010 -0.00020 P4 0.01020 0.00800 0.01120 0.00470 -0.00290 -0.00210 P5 0.00760 0.00710 0.00780 0.00330 -0.00010 0.00020 P6 0.00990 0.01060 0.01150 0.00620 0.00020 -0.00120 O1 0.01200 0.01070 0.01050 0.00440 -0.00230 -0.00240 O2 0.01650 0.00590 0.01150 -0.00030 0.00160 0.00080 O3 0.01370 0.02030 0.01390 0.01310 0.00170 0.00420 O4 0.01060 0.01940 0.01500 0.00860 0.00400 0.00270 O5 0.01440 0.01150 0.01700 0.00520 0.00860 0.00100 O6 0.01890 0.01080 0.02090 0.00920 -0.00470 0.00070 O7 0.01300 0.00910 0.02150 0.00590 0.00270 0.00310 O8 0.02860 0.01810 0.01320 0.01320 -0.00210 -0.00250 O9 0.01500 0.01070 0.01340 0.00490 0.00100 -0.00270 O10 0.01150 0.00740 0.01620 0.00360 0.00190 -0.00040 O11 0.01030 0.01400 0.01500 0.00710 0.00170 0.00350 O12 0.01300 0.01300 0.01470 0.00780 -0.00120 0.00280 O13 0.02740 0.02350 0.01320 0.01530 -0.00140 -0.00570 O14 0.01080 0.01240 0.02820 0.00660 -0.00620 -0.00470 O15 0.00810 0.01230 0.01620 0.00540 0.00440 0.00380 O16 0.01980 0.01050 0.01350 0.00740 -0.00310 0.00010 O17 0.02630 0.01290 0.01440 0.00890 0.00700 0.00670 O18 0.00720 0.01410 0.01700 0.00370 -0.00140 -0.00390 O19 0.01270 0.01190 0.01400 0.00790 -0.00320 -0.00110 O20 0.01540 0.00890 0.01200 0.00530 -0.00130 -0.00290 O21 0.01210 0.01780 0.01890 0.00320 0.00720 -0.00080 O22 0.01110 0.01080 0.01870 0.00380 0.00210 -0.00200 O23 0.02060 0.01950 0.01800 0.01680 0.00360 0.00060 O24 0.02640 0.02870 0.02840 0.01870 -0.01560 -0.00970