data_global _amcsd_formula_title 'Na(NaMn)7Mn22(PO4)18*0.5H2O' loop_ _publ_author_name 'Keller P' 'Hatert F' 'Lissner F' 'Schleid T' 'Fransolet A M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 18 _journal_year 2006 _journal_page_first 765 _journal_page_last 774 _publ_section_title ; Hydrothermal synthesis and crystal structure of Na(NaMn)7Mn22(PO4)18*0.5H2O, a new compund of fillowite structure type ; _database_code_amcsd 0007182 _chemical_formula_sum 'Mn23.52 Na5.81 P18 O72.48 H.96' _cell_length_a 15.2741 _cell_length_b 15.2741 _cell_length_c 43.334 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 8755.293 _exptl_crystal_density_diffrn 3.578 _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 _atom_site_U_iso_or_equiv Mn1 0.00000 0.00000 0.00000 1.00000 0.02560 Mn2 0.00000 0.00000 0.50000 1.00000 0.01620 Mn3 0.00000 0.00000 0.10018 1.00000 0.01790 Mn4 0.00000 0.00000 0.32434 1.00000 0.01580 Mn5 0.00000 0.00000 0.39899 1.00000 0.01720 Mn6 0.42812 0.24537 0.05085 1.00000 0.02100 Mn7 0.11219 0.57486 0.03720 1.00000 0.02060 Mn8 0.00445 0.32554 0.08186 1.00000 0.01770 Mn9 0.26385 0.32804 0.08524 1.00000 0.01950 Mn10 0.57335 0.08199 0.12377 1.00000 0.02380 Mn11 0.22349 0.10704 0.13345 1.00000 0.02090 Na12 0.27580 0.30100 0.00030 0.58000 0.03070 Mn12 0.25020 0.27380 0.00287 0.42000 0.03070 Na13 0.00000 0.00000 0.17489 0.28000 0.02100 Mn13 0.00000 0.00000 0.17489 0.05000 0.02100 Na21 0.00000 0.00000 0.24893 1.00000 0.03130 Na31 0.08290 0.42960 0.16468 0.93000 0.03610 Mn31 0.08290 0.42960 0.16468 0.07000 0.03610 P1 0.19002 0.43219 0.02818 1.00000 0.01710 P2 0.53382 0.11384 0.03978 1.00000 0.01760 P3 0.54159 0.09200 0.19919 1.00000 0.01710 P4 0.21748 0.12237 0.20971 1.00000 0.01730 P5 0.22252 0.46132 0.22164 1.00000 0.01530 P6 0.46731 0.22037 0.27971 1.00000 0.01890 O1 0.15370 0.38010 -0.00295 1.00000 0.03710 O2 0.26070 0.54840 0.02560 1.00000 0.02880 O3 0.25160 0.39030 0.04380 1.00000 0.03580 O4 0.09880 0.41790 0.04655 1.00000 0.02490 O5 0.46090 0.12710 0.06093 1.00000 0.02190 O6 0.55620 0.03300 0.05233 1.00000 0.02360 O7 0.63710 0.21420 0.03960 1.00000 0.02420 O8 0.48870 0.08960 0.00756 1.00000 0.03150 O9 0.53910 0.03150 0.17090 1.00000 0.02720 O10 0.62650 0.20380 0.19680 1.00000 0.02060 O11 0.43950 0.08970 0.20210 1.00000 0.02230 O12 0.55190 0.04220 0.22887 1.00000 0.02190 O13 0.23460 0.07960 0.18002 1.00000 0.03090 O14 0.12330 0.13340 0.20714 1.00000 0.02600 O15 0.89020 0.24270 0.11622 1.00000 0.02210 O16 0.19960 0.04300 0.23475 1.00000 0.02540 O17 0.26730 0.52800 0.19369 1.00000 0.02720 O18 0.10450 0.39930 0.21904 1.00000 0.02050 O19 0.25420 0.37950 0.22192 1.00000 0.02120 O20 0.24860 0.52090 0.25210 1.00000 0.02290 O21 0.52120 0.25380 0.24860 1.00000 0.03310 O22 0.38330 0.10710 0.27509 1.00000 0.02430 O23 0.41320 0.27990 0.28690 1.00000 0.03250 O24 0.53300 0.22370 0.30610 1.00000 0.04700 Wat25 0.58500 0.12900 0.31400 0.16000 0.01700 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 0.02820 0.02820 0.02020 0.00000 0.00000 0.01410 Mn2 0.01670 0.01670 0.01530 0.00000 0.00000 0.00830 Mn3 0.01770 0.01770 0.01820 0.00000 0.00000 0.00880 Mn4 0.01660 0.01660 0.01420 0.00000 0.00000 0.00830 Mn5 0.01720 0.01720 0.01740 0.00000 0.00000 0.00860 Mn6 0.01920 0.02750 0.01790 -0.00070 -0.00020 0.01290 Mn7 0.01960 0.02410 0.01830 0.00080 -0.00080 0.01090 Mn8 0.01690 0.01890 0.01720 0.00180 0.00140 0.00900 Mn9 0.02130 0.01960 0.01730 -0.00030 -0.00060 0.00990 Mn10 0.02510 0.01630 0.02880 0.00320 0.00870 0.00940 Mn11 0.01920 0.01940 0.02450 0.00330 0.00450 0.00980 Na12 0.03300 0.03900 0.02500 -0.00600 -0.00200 0.02200 Mn12 0.03300 0.03900 0.02500 -0.00600 -0.00200 0.02200 Na13 0.02260 0.02260 0.01800 0.00000 0.00000 0.01130 Mn13 0.02260 0.02260 0.01800 0.00000 0.00000 0.01130 Na21 0.03700 0.03700 0.02000 0.00000 0.00000 0.01860 Na31 0.05800 0.05200 0.02100 0.00500 0.00220 0.04400 Mn31 0.05800 0.05200 0.02100 0.00500 0.00220 0.04400 P1 0.01930 0.01810 0.01440 0.00100 0.00070 0.00970 P2 0.02140 0.01690 0.01540 0.00170 0.00220 0.01030 P3 0.01770 0.01590 0.01700 -0.00070 0.00030 0.00780 P4 0.01710 0.01640 0.01810 -0.00170 -0.00260 0.00830 P5 0.01700 0.01470 0.01410 0.00050 -0.00010 0.00780 P6 0.01660 0.02070 0.02030 -0.00110 -0.00030 0.01010 O1 0.05900 0.02500 0.01900 -0.00300 -0.00400 0.01500 O2 0.03400 0.02400 0.01800 0.00000 0.00100 0.00700 O3 0.03500 0.05000 0.03400 0.01500 0.00800 0.03000 O4 0.02100 0.02600 0.02800 0.00200 0.00200 0.01200 O5 0.02100 0.02100 0.02300 0.00100 0.00600 0.01000 O6 0.02400 0.01900 0.02800 0.00100 -0.00400 0.01100 O7 0.02300 0.02000 0.02900 0.00500 0.00600 0.01100 O8 0.04900 0.03200 0.01800 -0.00200 -0.00300 0.02400 O9 0.03400 0.02300 0.02100 -0.00300 0.00500 0.01200 O10 0.02000 0.01700 0.02200 0.00000 0.00300 0.00700 O11 0.01800 0.02100 0.02800 0.00300 -0.00100 0.00900 O12 0.02300 0.02100 0.02300 0.00200 -0.00200 0.01100 O13 0.04200 0.03300 0.02200 -0.00900 -0.00500 0.02200 O14 0.01800 0.02500 0.03600 -0.00200 -0.00600 0.01100 O15 0.02200 0.02300 0.02400 0.00400 0.00400 0.01300 O16 0.03400 0.02200 0.02100 0.00100 -0.00500 0.01400 O17 0.03500 0.02100 0.02200 0.00400 0.00400 0.01100 O18 0.01900 0.02200 0.02000 -0.00200 0.00000 0.00900 O19 0.02500 0.02100 0.02000 -0.00100 -0.00100 0.01300 O20 0.03000 0.01700 0.02000 -0.00300 -0.00300 0.01100 O21 0.02400 0.03500 0.03400 0.00400 0.00900 0.01000 O22 0.02200 0.02100 0.02700 -0.00100 0.00400 0.00900 O23 0.03400 0.03200 0.04100 0.00700 0.00600 0.02300 O24 0.05100 0.06600 0.04300 -0.02700 -0.02800 0.04500 Wat25 0.03000 0.03000 0.01000 0.00600 0.00100 0.02100